%%% -*-BibTeX-*- %%% ==================================================================== %%% BibTeX-file{ %%% author = "Nelson H. F. Beebe", %%% version = "1.10", %%% date = "25 May 2024", %%% time = "09:08:49 MDT", %%% filename = "jcomputchem2020.bib", %%% address = "University of Utah %%% Department of Mathematics, 110 LCB %%% 155 S 1400 E RM 233 %%% Salt Lake City, UT 84112-0090 %%% USA", %%% telephone = "+1 801 581 5254", %%% FAX = "+1 801 581 4148", %%% URL = "https://www.math.utah.edu/~beebe", %%% checksum = "27628 29023 112768 1130570", %%% email = "beebe at math.utah.edu, beebe at acm.org, %%% beebe at computer.org (Internet)", %%% codetable = "ISO/ASCII", %%% keywords = "bibliography; BibTeX; Journal of Computational %%% Chemistry", %%% license = "public domain", %%% supported = "yes", %%% docstring = "This is a COMPLETE bibliography of the %%% journal Journal of Computational Chemistry %%% (CODEN JCCHDD, ISSN 0192-8651 (print), %%% 1096-987X (electronic)) which began with %%% volume 1, number 1, in Spring 1980. The %%% journal is published by Wiley. %%% %%% This file covers 2020--2029; other decades %%% are covered in the companion bibliographies %%% jcomputchem1980.bib, jcomputchem1990.bib, %%% jcomputchem2000.bib, and jcomputchem2010.bib. %%% %%% The publisher has World Wide Web sites for %%% the journal at %%% %%% http://www.interscience.wiley.com/jpages/0192-8651 %%% http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1096-987X %%% http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1096-987X/issues %%% %%% with data for 1980--date. %%% %%% At version 1.10, the COMPLETE year coverage %%% looked like this: %%% %%% 2019 ( 1) 2021 ( 240) 2023 ( 238) %%% 2020 ( 301) 2022 ( 210) 2024 ( 156) %%% %%% Article: 1146 %%% %%% Total entries: 1146 %%% %%% Spelling has been verified with the UNIX %%% spell and GNU ispell programs using the %%% exception dictionary stored in the companion %%% file with extension .sok. %%% %%% BibTeX citation tags are uniformly chosen %%% as name:year:abbrev, where name is the %%% family name of the first author or editor, %%% year is a 4-digit number, and abbrev is a %%% 3-letter condensation of important title %%% words. Citation tags were automatically %%% generated by software developed for the %%% BibNet Project. %%% %%% In this bibliography, entries are sorted in %%% publication order within each journal, %%% using bibsort -byvolume. %%% %%% The checksum field above contains a CRC-16 %%% checksum as the first value, followed by the %%% equivalent of the standard UNIX wc (word %%% count) utility output of lines, words, and %%% characters. This is produced by Robert %%% Solovay's checksum utility.", %%% } %%% ==================================================================== %%% Provide a fallback of Polish ogonok accent to cedilla, and another %%% macro, if necessary %%% "\input url.sty" @Preamble{ "\ifx \stack \undefined \def \stack #1#2{\stackrel{\textstyle #1}{\textstyle #2}} \fi" # "\ifx \undefined \bioname \def \bioname #1{{{\em #1\/}}} \fi" # "\ifx \undefined \booktitle \def \booktitle #1{{{\em #1}}} \fi" # "\ifx \undefined \circled \def \circled #1{(#1)} \fi" # "\ifx \undefined \cprime \def \cprime {$\mathsurround=0pt '$} \fi" # "\ifx \undefined \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" } %%% ==================================================================== %%% Acknowledgement abbreviations: @String{ack-nhfb = "Nelson H. F. Beebe, University of Utah, Department of Mathematics, 110 LCB, 155 S 1400 E RM 233, Salt Lake City, UT 84112-0090, USA, Tel: +1 801 581 5254, FAX: +1 801 581 4148, e-mail: \path|beebe@math.utah.edu|, \path|beebe@acm.org|, \path|beebe@computer.org| (Internet), URL: \path|https://www.math.utah.edu/~beebe/|"} %%% ==================================================================== %%% Journal abbreviations: @String{j-J-COMPUT-CHEM = "Journal of Computational Chemistry"} %%% ==================================================================== %%% Publishers and their addresses: @String{pub-OXFORD = "Oxford University Press"} @String{pub-OXFORD:adr = "Walton Street, Oxford OX2 6DP, UK"} %%% ==================================================================== %%% Bibliography entries, sorted in publication order, with %%% `bibsort -byvolume': @Article{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 = "https://doi.org/10.1002/jcc.26988", 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{Shiga:2022:PIB, author = "Motoyuki Shiga", title = "Path integral {Brownian} chain molecular dynamics: a simple approximation of quantum vibrational dynamics", journal = j-J-COMPUT-CHEM, volume = "43", number = "27", pages = "1864--1879", day = "15", month = oct, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26989", 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 = "12 September 2022", } @Article{Jiang:2022:CRD, author = "Runxuan Jiang and Tarun Gogineni and Joshua Kammeraad and Yifei He and Ambuj Tewari and Paul M. Zimmerman", title = "{Conformer-RL}: a deep reinforcement learning library for conformer generation", journal = j-J-COMPUT-CHEM, volume = "43", number = "27", pages = "1880--1886", day = "15", month = oct, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26984", 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 = "24 August 2022", } @Article{Baba:2022:CI, author = "Hiromi Baba and Ryo Urano and Tetsuro Nagai and Susumu Okazaki", title = "Cover Image", journal = j-J-COMPUT-CHEM, volume = "43", number = "28", pages = "i--i", day = "30", month = oct, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27014", 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 = "21 September 2022", } @Article{Anonymous:2022:IIbb, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "43", number = "28", pages = "1887--1891", day = "30", month = oct, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26671", 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 = "21 September 2022", } @Article{Baba:2022:PSD, author = "Hiromi Baba and Ryo Urano and Tetsuro Nagai and Susumu Okazaki", title = "Prediction of self-diffusion coefficients of chemically diverse pure liquids by all-atom molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "43", number = "28", pages = "1892--1900", day = "30", month = oct, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26975", 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 = "09 August 2022", } @Article{Gusmao:2022:RAG, author = "Eriosvaldo Florentino Gusm{\~a}o and Roberto Luiz Andrade Haiduke", title = "Relativistic adapted {Gaussian} basis sets free of variational prolapse of small and medium size for hydrogen through xenon", journal = j-J-COMPUT-CHEM, volume = "43", number = "28", pages = "1901--1910", day = "30", month = oct, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26990", 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 = "03 September 2022", } @Article{Spiriti:2022:SLD, author = "Justin Spiriti and Frank No{\'e} and Chung F. Wong", title = "Simulation of ligand dissociation kinetics from the protein kinase {PYK2}", journal = j-J-COMPUT-CHEM, volume = "43", number = "28", pages = "1911--1922", day = "30", month = oct, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26991", 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{Medves:2022:ODF, author = "Marco Medves and Giovanna Fronzoni and Mauro Stener", title = "Optimization of density fitting auxiliary {Slater}-type basis functions for time-dependent density functional theory", journal = j-J-COMPUT-CHEM, volume = "43", number = "28", pages = "1923--1935", day = "30", month = oct, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26992", 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 = "07 September 2022", } @Article{Anonymous:2022:IIbc, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "43", number = "29", pages = "1937--1941", day = "5", month = nov, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26675", 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 = "30 September 2022", } @Article{Prentis:2022:MEA, author = "Lauren E. Prentis and Courtney D. Singleton and John D. Bickel and William J. Allen and Robert C. Rizzo", title = "A molecular evolution algorithm for ligand design in {DOCK}", journal = j-J-COMPUT-CHEM, volume = "43", number = "29", pages = "1942--1963", day = "5", month = nov, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26993", 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{Kaur:2022:LSH, author = "Aishvaryadeep Kaur and David J. D. Wilson", title = "Ligand-stabilized heteronuclear diatomics of group 13 and 15", journal = j-J-COMPUT-CHEM, volume = "43", number = "29", pages = "1964--1977", day = "5", month = nov, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26995", 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 = "06 September 2022", } @Article{Wang:2022:SEE, author = "Kai Wang and Lin Miao and Zezhao Jia and Runyu Wang and Guangjia Yin and Xiaodong Zhu and Ramiro Moro and Lei Ma", title = "Structural evolution and electronic properties of pure and semiconductor atom doped in clusters: {In$_n^-$}, {In$_n$Si$^-$}, and {In$_n$Ge$^-$} ($ n = 3$--$ 16$)", journal = j-J-COMPUT-CHEM, volume = "43", number = "29", pages = "1978--1984", day = "5", month = nov, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26998", 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 = "20 September 2022", } @Article{Kloo:2022:CSI, author = "Lars Kloo", title = "On closed-shell interactions between heavy main-group elements", journal = j-J-COMPUT-CHEM, volume = "43", number = "29", pages = "1985--1996", day = "5", month = nov, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26999", 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 = "21 September 2022", } @Article{Anonymous:2022:IIbd, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "43", number = "30", pages = "1997--2000", day = "15", month = nov, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26679", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:15 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 October 2022", } @Article{Luise:2022:MSP, author = "Davide Luise and Massimo Christian D'Alterio and Giovanni Talarico and Ilaria Ciofini and Fr{\'e}d{\'e}ric Labat", title = "Modeling the spectral properties of poly(x-phenylenediamine) conducting polymers using a combined {TD-DFT} and electrostatic embedding approach", journal = j-J-COMPUT-CHEM, volume = "43", number = "30", pages = "2001--2008", day = "15", month = nov, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26955", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:15 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{Kong:2022:MPR, author = "Linghan Kong and Richard A. Bryce", title = "Modeling pyranose ring pucker in carbohydrates using machine learning and semi-empirical quantum chemical methods", journal = j-J-COMPUT-CHEM, volume = "43", number = "30", pages = "2009--2022", day = "15", month = nov, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27000", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:15 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 September 2022", } @Article{Monti:2022:CAM, author = "Marta Monti and Mauro Stener and Massimiliano Aschi", title = "A computational approach for modeling electronic circular dichroism of solvated chromophores", journal = j-J-COMPUT-CHEM, volume = "43", number = "30", pages = "2023--2036", day = "15", month = nov, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27001", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:15 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 September 2022", } @Article{Simone:2022:OPA, author = "Bruna Clara {De Simone} and Gloria Mazzone and Marirosa Toscano and Nino Russo", title = "On the origin of photodynamic activity of hypericin and its iodine-containing derivatives", journal = j-J-COMPUT-CHEM, volume = "43", number = "30", pages = "2037--2042", day = "15", month = nov, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27002", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:15 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 September 2022", } @Article{Anonymous:2022:IIbe, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "43", number = "31", pages = "2043--2046", day = "5", month = dec, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26683", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:15 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 October 2022", } @Article{Lubecka:2022:CGA, author = "Emilia A. Lubecka and Adam Liwo", title = "A coarse-grained approach to {NMR}-data-assisted modeling of protein structures", journal = j-J-COMPUT-CHEM, volume = "43", number = "31", pages = "2047--2059", day = "5", month = dec, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27003", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:15 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 September 2022", } @Article{Choudhary:2022:DFT, author = "Vineet Kumar Choudhary and Kanika Mandhan and Dibyajit Dash and Sachin Bhardwaj and Meena Kumari and Neeraj Sharma", title = "Density functional theory studies on molecular geometry, spectroscopy, {HOMO-LUMO} and reactivity descriptors of {titanium(IV)} and {oxidozirconium(IV)} complexes of phenylacetohydroxamic acid", journal = j-J-COMPUT-CHEM, volume = "43", number = "31", pages = "2060--2071", day = "5", month = dec, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27004", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:15 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 September 2022", } @Article{Terteci-Popescu:2022:BPC, author = "Andrada-Elena Terteci-Popescu and Titus Adrian Beu", title = "Branched polyethyleneimine: {CHARMM} force field and molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "43", number = "31", pages = "2072--2083", day = "5", month = dec, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27005", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:15 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 September 2022", } @Article{Burn:2022:PCA, author = "Matthew J. Burn and Paul L. A. Popelier", title = "Producing chemically accurate atomic {Gaussian} process regression models by active learning for molecular simulation", journal = j-J-COMPUT-CHEM, volume = "43", number = "31", pages = "2084--2098", day = "5", month = dec, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27006", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:15 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 September 2022", } @Article{Anonymous:2022:IIbf, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "43", number = "32", pages = "2099--2102", day = "15", month = dec, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26687", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:16 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 November 2022", } @Article{Benedek:2022:SCC, author = "Zsolt Benedek and Paula Tim{\'a}r and Tibor Szilv{\'a}si and Gergely Barcza", title = "Sensitivity of coupled cluster electronic properties on the reference determinant: Can {Kohn--Sham} orbitals be more beneficial than {Hartree--Fock} orbitals?", journal = j-J-COMPUT-CHEM, volume = "43", number = "32", pages = "2103--2120", day = "15", month = dec, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26996", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:16 MDT 2023", bibsource = "https://www.math.utah.edu/pub/bibnet/authors/h/hartree-douglas-r.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 = "05 October 2022", } @Article{Zhou:2022:TMP, author = "Yingsheng Zhou and Justin M. Overhulse and Nathan J. Dupper and Yanchun Guo and Boris A. Kashemirov and Kaiyao Wei and J{\'e}r{\^o}me Govin and Carlo Petosa and Charles E. McKenna", title = "Toward more potent imidazopyridine inhibitors of \bioname{Candida albicans} Bdf1: Modeling the role of structural waters in selective ligand binding", journal = j-J-COMPUT-CHEM, volume = "43", number = "32", pages = "2121--2130", day = "15", month = dec, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26997", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:16 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 October 2022", } @Article{Sharma:2022:BDF, author = "Jyoti Sharma and Pier Alexandre Champagne", title = "Benchmark of density functional theory methods for the study of organic polysulfides", journal = j-J-COMPUT-CHEM, volume = "43", number = "32", pages = "2131--2138", day = "15", month = dec, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27007", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:16 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 September 2022", } @Article{Liu:2022:DQM, author = "Cui Liu and Yang Ren and Xiao-qin Gao and Xue Du and Zhong-zhi Yang", title = "Development of {QM/MM} ({ABEEM} polarizable force field) method to simulate the excision reaction mechanism of damaged cytosine", journal = j-J-COMPUT-CHEM, volume = "43", number = "32", pages = "2139--2153", day = "15", month = dec, year = "2022", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27008", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:16 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 September 2022", } @Article{Gorantla:2023:CI, author = "Sai Manoj N. V. T. Gorantla and Harsha S. Karnamkkott and Selvakumar Arumugam and Sangita Mondal and Kartik Chandra Mondal", title = "Cover Image", journal = j-J-COMPUT-CHEM, volume = "44", number = "1", pages = "i--i", day = "5", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27045", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:16 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 November 2022", } @Article{Anonymous:2023:IIa, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "1", pages = "1--4", day = "5", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26895", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:16 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 November 2022", } @Article{Kanemaru:2023:SEF, author = "Kodai Kanemaru and Yoshihiro Watanabe and Norio Yoshida and Haruyuki Nakano", title = "Solvent effects in four-component relativistic electronic structure theory based on the reference interaction-site model", journal = j-J-COMPUT-CHEM, volume = "44", number = "1", pages = "5--14", day = "5", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27009", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:16 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 October 2022", } @Article{Dong:2023:EZL, author = "Shizhi Dong and Yanshuai Li and Hongyu Hu and Ruichuan Li and Bing Yan and Xing Zhang and Zeliang Wang and Jinyu Zhang and Lin Guo", title = "Effect of {ZrS$_2$} load single\slash dual-atom catalysts on the hydrogen evolution reaction: a first-principles study", journal = j-J-COMPUT-CHEM, volume = "44", number = "1", pages = "15--26", day = "5", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27010", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:16 MDT 2023", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib", acknowledgement = ack-nhfb, ajournal = "J. Comput. Chem.", fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 September 2022", } @Article{Ramos-Sanchez:2023:AMG, author = "Pablo Ramos-S{\'a}nchez and Jeremy N. Harvey and Jos{\'e} A. G{\'a}mez", title = "An automated method for graph-based chemical space exploration and transition state finding", journal = j-J-COMPUT-CHEM, volume = "44", number = "1", pages = "27--42", day = "5", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27011", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:16 MDT 2023", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib", acknowledgement = ack-nhfb, ajournal = "J. Comput. Chem.", fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 October 2022", } @Article{Gorantla:2023:SBC, author = "Sai Manoj N. V. T. Gorantla and Harsha S. Karnamkkott and Selvakumar Arumugam and Sangita Mondal and Kartik Chandra Mondal", title = "Stability and bonding of carbon(0)-iron-{N$_2$} complexes relevant to nitrogenase co-factor: {EDA-NOCV} analyses", journal = j-J-COMPUT-CHEM, volume = "44", number = "1", pages = "43--60", day = "5", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27012", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:16 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 September 2022", } @Article{Anonymous:2023:IIb, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "2", pages = "61--64", day = "15", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26896", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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 November 2022", } @Article{Pascale:2023:HDC, author = "Fabien Pascale and Klaus Doll and Francesco Silvio Gentile and Roberto Dovesi", title = "How deeply are core electrons perturbed when valence electrons are spin polarized? {The} case study of transition metal compounds", journal = j-J-COMPUT-CHEM, volume = "44", number = "2", pages = "65--75", day = "15", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27015", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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 = "20 October 2022", } @Article{Yarish:2023:AMG, author = "Dzvenymyra Yarish and Sofiya Garkot and Oleksandr O. Grygorenko and Dmytro S. Radchenko and Yurii S. Moroz and Oleksandr Gurbych", title = "Advancing molecular graphs with descriptors for the prediction of chemical reaction yields", journal = j-J-COMPUT-CHEM, volume = "44", number = "2", pages = "76--92", day = "15", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27016", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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 = "20 October 2022", } @Article{Tsuneda:2023:ROE, author = "Takao Tsuneda and Hiroki Sumitomo and Masatoshi Hasebe and Takuro Tsutsumi and Tetsuya Taketsugu", title = "Reactive orbital energy theory serving a theoretical foundation for the electronic theory of organic chemistry", journal = j-J-COMPUT-CHEM, volume = "44", number = "2", pages = "93--104", day = "15", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27017", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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 October 2022", } @Article{Blanc:2023:PLM, author = "Ambre Blanc and Antonio Monari and Jean Christophe Tremblay", title = "A posteriori localization of many-body excited states through simultaneous diagonalization", journal = j-J-COMPUT-CHEM, volume = "44", number = "2", pages = "105--116", day = "15", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27019", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 MDT 2023", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib", note = "See comment \cite{Wang:2023:CPL}.", 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 2022", } @Article{Anonymous:2023:IIc, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "117--128", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26897", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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 = "30 December 2022", } @Article{Li:2023:FIS, author = "Hongmin Li and Yangyu Zhou and Guanjun Wang and Xiaoqing Zeng and Mingfei Zhou", title = "Formation and infrared spectroscopic characterization of carbon suboxide complexes {TM-$ \eta^1$-C$_3$O$_2$} and the inserted ketenylidene complexes {OCTMCCO} ({TM} = {Cu}, {Ag}, {Au}) in solid neon", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "129--137", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26817", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 MDT 2023", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib", acknowledgement = ack-nhfb, ajournal = "J. Comput. Chem.", fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "07 February 2022", } @Article{Fan:2023:SSP, author = "Dan Fan and Juan Du and Jingshuang Dang and Changwei Wang and Yirong Mo", title = "The strength and selectivity of perfluorinated nano-hoops and buckybowls for anion binding and the nature of anion-$ \pi $ interactions", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "138--148", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26820", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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 February 2022", } @Article{Schmitt:2023:TEC, author = "Manuel Schmitt and Ingo Krossing", title = "Terminal end-on coordination of dinitrogen versus isoelectronic {CO}: a comparison using the charge displacement analysis", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "149--158", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26837", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 MDT 2023", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib", note = "See correction \cite{Anonymous:2024:CTE}.", 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 2022", } @Article{Yanez:2023:DAU, author = "Manuel Y{\'a}{\~n}ez and Filiberto Ort{\'\i}z-Chi and Gabriel Merino and Ibon Alkorta", title = "Dismantlement of ammonia upon interaction with {Be$_n$} $ (n \leq 10)$ clusters", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "159--167", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26843", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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 March 2022", } @Article{Rublev:2023:OED, author = "Pavel Rublev and Nikolay V. Tkachenko and Alexander I. Boldyrev", title = "Overlapping electron density and the global delocalization of $ \pi $-aromatic fragments as the reason of conductivity of the biphenylene network", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "168--178", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26854", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 MDT 2023", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib", acknowledgement = ack-nhfb, ajournal = "J. Comput. Chem.", fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "06 April 2022", } @Article{Luy:2023:BCI, author = "Jan-Niclas Luy and Pascal Henkel and Daniel Grigjanis and Jannis Jung and Doreen Mollenhauer and Ralf Tonner-Zech", title = "Bonding character of intermediates in on-surface {Ullmann} reactions revealed with energy decomposition analysis", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "179--189", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26855", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 MDT 2023", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib", acknowledgement = ack-nhfb, ajournal = "J. Comput. Chem.", fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "09 April 2022", } @Article{Lu:2023:HOS, author = "Jun-Bo Lu and Xue-Lian Jiang and Jia-Qi Wang and Han-Shi Hu and W. H. Eugen Schwarz and Jun Li", title = "On the highest oxidation states of the actinoids in {AnO$_4$} molecules ({An = Ac--Cm}): a {DMRG-CASSCF} study", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "190--198", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26856", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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 April 2022", } @Article{Anila:2023:FMS, author = "Sebastian Anila and Cherumuttathu H. Suresh", title = "Fulleride-metal $ \eta^5 $ sandwich and multi-decker sandwich complexes: a {DFT} prediction", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "199--208", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26860", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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 = "13 April 2022", } @Article{Schneider:2023:OSL, author = "Felipe S. S. Schneider and Giovanni F. Caramori", title = "{Overreact}, an in silico lab: Automative quantum chemical microkinetic simulations for complex chemical reactions", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "209--217", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26861", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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 April 2022", } @Article{Pomogaeva:2023:LAS, author = "Anna V. Pomogaeva and Anna S. Lisovenko and Artem S. Zavgorodnii and Alexey Y. Timoshkin", title = "{Lewis} acid stabilized group 13--15 element analogs of ethylene", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "218--228", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26867", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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 = "18 April 2022", } @Article{Kohn:2023:CSG, author = "Julia Kohn and Markus Bursch and Andreas Hansen and Stefan Grimme", title = "Computational study of ground-state properties of $ \mu_2 $-bridged group 14 porphyrinic sandwich complexes", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "229--239", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26870", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 MDT 2023", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib", acknowledgement = ack-nhfb, ajournal = "J. Comput. Chem.", fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 April 2022", } @Article{Yu:2023:TLM, author = "Rui Yu and Gai-ru Yan and Yu-qian Liu and Zhong-hua Cui", title = "Two-layer molecular rotors: a zinc dimer rotating over planar hypercoordinate motifs", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "240--247", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26871", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 MDT 2023", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib", acknowledgement = ack-nhfb, ajournal = "J. Comput. Chem.", fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 April 2022", } @Article{Morin-Martinez:2023:QBA, author = "Armando A. Morin-Martinez and Jessica Arcudia and Ximena Zarate and Miguel Eduardo Cifuentes-Quintal and Gabriel Merino", title = "The quest for a bidirectional auxetic, elastic, and enhanced fracture toughness material: Revisiting the mechanical properties of the {BeH$_2$} monolayers", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "248--255", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26875", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 MDT 2023", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib", acknowledgement = ack-nhfb, ajournal = "J. Comput. Chem.", fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "28 April 2022", } @Article{Perumalla:2023:RDM, author = "D. Sravanakumar Perumalla and Sagar Ghorai and Tanmoy Pal and Drahom{\'\i}r Hnyk and Josef Holub and Eluvathingal D. Jemmis", title = "Rearrangement of dicarboranyl methyl cation to icosahedral {C$_3$B$_9$H$_{12}^+$}: an ab initio dynamics view", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "256--260", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26880", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 MDT 2023", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib", acknowledgement = ack-nhfb, ajournal = "J. Comput. Chem.", fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 May 2022", } @Article{Khire:2023:DTA, author = "Subodh S. Khire and Shridhar R. Gadre", title = "Development and testing of an algorithm for efficient {MP2\slash CCSD(T)} energy estimation of molecular clusters with the 2-body approach", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "261--267", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26881", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 MDT 2023", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib", acknowledgement = ack-nhfb, ajournal = "J. Comput. Chem.", fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "06 May 2022", } @Article{Sabater:2023:CSE, author = "Enric Sabater and Miquel Sol{\`a} and Pedro Salvador and Diego M. Andrada", title = "Cage-size effects on the encapsulation of {P$_2$} by fullerenes", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "268--277", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26884", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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 May 2022", } @Article{Pal:2023:EIR, author = "Ranita Pal and Pratim Kumar Chattaraj", title = "Electrophilicity index revisited", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "278--297", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26886", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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 May 2022", } @Article{Schneider:2023:QCR, author = "Moritz Schneider and Guntram Rauhut", title = "Quantum chemical rovibrational analysis of aminoborane and its isotopologues", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "298--306", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26893", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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 = "18 May 2022", } @Article{Vyboishchikov:2023:QSE, author = "Sergei F. Vyboishchikov", title = "A quick solvation energy estimator based on electronegativity equalization", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "307--318", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26894", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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 May 2022", } @Article{Rasspe-Lange:2023:GBA, author = "Lukas Ra{\ss}pe-Lange and Alexander Hoffmann and Christoph Gertig and Joshua Heck and Kai Leonhard and Sonja Herres-Pawlis", title = "Geometrical benchmarking and analysis of redox potentials of copper({I/II}) guanidine-quinoline complexes: Comparison of semi-empirical tight-binding and {DFT} methods and the challenge of describing the entatic state (part {III})", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "319--328", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26927", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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 = "31 May 2022", } @Article{Lo:2023:USH, author = "Rabindranath Lo and Anna Mas{\'\i}nov{\'a} and Maximili{\'a}n Lamanec and Dana Nachtigallov{\'a} and Pavel Hobza", title = "The unusual stability of {H}-bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "329--333", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26928", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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 May 2022", } @Article{Tomecek:2023:ACC, author = "Josef Tomecek and Cen Li and Georg Schreckenbach", title = "Actinium coordination chemistry: a density functional theory study with monodentate and bidentate ligands", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "334--345", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26929", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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{Dubey:2023:IFM, author = "Gurudutt Dubey and Tejender Singh and Prasad V. Bharatam", title = "The importance of four-membered {NHCs} in stabilizing Breslow intermediates on benzoin condensation pathway", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "346--354", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26935", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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 June 2022", } @Article{Langstieh:2023:LTD, author = "Derek R. Langstieh and Richard H. Duncan Lyngdoh and Robert Bruce King and Henry F. Schaefer", title = "Lantern-type dinickel complexes: an exploration of possibilities for nickel-nickel bonding with bridging bidentate ligands", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "355--366", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26936", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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 June 2022", } @Article{Kotaru:2023:MEI, author = "Saikiran Kotaru and Sven K{\"a}hler and Maristella Alessio and Anna I. Krylov", title = "Magnetic exchange interactions in binuclear and tetranuclear iron({III}) complexes described by spin-flip {DFT} and {Heisenberg} effective {Hamiltonians}", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "367--380", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26941", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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 June 2022", } @Article{Neese:2023:SIG, author = "Frank Neese", title = "The {SHARK} integral generation and digestion system", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "381--396", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26942", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 MDT 2023", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib", abstract = "In this paper, the SHARK integral generation and digestion engine is described. In essence, SHARK is based on a reformulation of the popular McMurchie\slash Davidson approach to molecular integrals. This reformulation leads to an efficient algorithm that is driven by BLAS level 3 operations. The algorithm is particularly efficient for high angular momentum basis functions (up to $ L = 7 $ is available by default, but the algorithm is programmed for arbitrary angular momenta). SHARK features a significant number of specific programming constructs that are designed to greatly simplify the workflow in quantum chemical program development and avoid undesirable code duplication to the largest possible extent. SHARK can handle segmented, generally and partially generally contracted basis sets. It can be used to generate a host of one- and two-electron integrals over various kernels including, two-, three-, and four-index repulsion integrals, integrals over Gauge Including Atomic Orbitals (GIAOs), relativistic integrals and integrals featuring a finite nucleus model. SHARK provides routines to evaluate Fock like matrices, generate integral transformations and related tasks. SHARK is the essential engine inside the ORCA package that drives essentially all tasks that are related to integrals over basis functions in version ORCA 5.0 and higher. Since the core of SHARK is based on low-level basic linear algebra (BLAS) operations, it is expected to not only perform well on present day but also on future hardware provided that the hardware manufacturer provides a properly optimized BLAS library for matrix and vector operations. Representative timings and comparisons to the Libint library used by ORCA are reported for Intel i9 and Apple M1 max processors.", 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{Thomas-Hargreaves:2023:BST, author = "Lewis R. Thomas-Hargreaves and Yu-Qian Liu and Zhong-Hua Cui and Sudip Pan and Magnus R. Buchner", title = "Bonding situations in tricoordinated beryllium phenyl complexes", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "397--405", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26950", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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{Izsak:2023:QCP, author = "R{\'o}bert Izs{\'a}k and Christoph Riplinger and Nick S. Blunt and Bernardo de Souza and Nicole Holzmann and Ophelia Crawford and Joan Camps and Frank Neese and Patrick Schopf", title = "Quantum computing in pharma: a multilayer embedding approach for near future applications", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "406--421", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26958", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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 July 2022", } @Article{Muhasina:2023:VRT, author = "Puthan Veetil Muhasina and Pattiyil Parameswaran", title = "$ \sigma $ versus $ \pi $-radical: Tuning the electronic nature of neutral carbon ({I}) compounds with three non-bonding electrons", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "422--431", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26964", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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{Kumar:2023:BPS, author = "Yenamareddy Bhargav Kumar and Anwesh Pandey and Nandan Kumar and G. Narahari Sastry", title = "Binding propensity and selectivity of cationic, anionic, and neutral guests with model hydrophobic hosts: a first principles study", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "432--441", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26977", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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{Geerlings:2023:EFC, author = "Paul Geerlings and Frank {De Proft}", title = "External fields in conceptual density functional theory", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "442--455", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26978", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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{Weiser:2023:SBP, author = "Jonas Weiser and Jingjing Cui and Rian D. Dewhurst and Holger Braunschweig and Bernd Engels and Felipe Fantuzzi", title = "Structure and bonding of proximity-enforced main-group dimers stabilized by a rigid naphthyridine diimine ligand", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "456--467", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26994", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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 September 2022", } @Article{Rastetter:2023:RAL, author = "Ursula Rastetter and Axel Jacobi von Wangelin and Carmen Herrmann", title = "Redox-active ligands as a challenge for electronic structure methods", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "468--479", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27013", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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 November 2022", } @Article{Zhang:2023:CRD, author = "Congcong Zhang and Han Bai and Junyuan Hu and Kai Guo and Lili Zhao", title = "Computationally rational design of metal-involving halogen bonds with $ \pi $-covalency: Structures and bonding analysis", journal = j-J-COMPUT-CHEM, volume = "44", number = "3", pages = "480--488", day = "30", month = jan, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27036", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:17 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 November 2022", } @Article{Anonymous:2023:IId, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "4", pages = "489--494", day = "5", month = feb, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26898", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:18 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 January 2023", } @Article{Sun:2023:RDI, author = "Xiaobo Sun and Thomas Hansen and Jordi Poater and Trevor A. Hamlin and Friedrich Matthias Bickelhaupt", title = "Rational design of iron catalysts for {C--X} bond activation", journal = j-J-COMPUT-CHEM, volume = "44", number = "4", pages = "495--505", day = "5", month = feb, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26818", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:18 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 February 2022", } @Article{Maley:2023:DFT, author = "Steven M. Maley and Graham R. Lief and Richard M. Buck and Orson L. Sydora and Qing Yang and Steven M. Bischof and Daniel H. Ess", title = "Density functional theory and {CCSD(T)} evaluation of ionization potentials, redox potentials, and bond energies related to zirconocene polymerization catalysts", journal = j-J-COMPUT-CHEM, volume = "44", number = "4", pages = "506--515", day = "5", month = feb, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26890", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:18 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 June 2022", } @Article{Cardenas:2023:MTS, author = "Gustavo C{\'a}rdenas and Jes{\'u}s Lucia-Tamudo and Henar Mateo-delaFuente and Vito F. Palmisano and Nuria Anguita-Ortiz and Lorena Ruano and {\'A}lvaro P{\'e}rez-Barcia and Sergio D{\'\i}az-Tendero and Marcos Mandado and Juan J. Nogueira", title = "{MoBioTools}: a toolkit to setup quantum mechanics\slash molecular mechanics calculations", journal = j-J-COMPUT-CHEM, volume = "44", number = "4", pages = "516--533", day = "5", month = feb, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27018", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:18 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 December 2022", } @Article{Fukuhara:2023:IPR, author = "Daiki Fukuhara and Masataka Yamauchi and Satoru G. Itoh and Hisashi Okumura", title = "Ingenuity in performing replica permutation: How to order the state labels for improving sampling efficiency", journal = j-J-COMPUT-CHEM, volume = "44", number = "4", pages = "534--545", day = "5", month = feb, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27020", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:18 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 November 2022", } @Article{Kido:2023:CHL, author = "Kentaro Kido and Masashi Kaneko", title = "Conformation, hydration, and ligand exchange process of ruthenium nitrosyl complexes in aqueous solution: Free-energy calculations by a combination of molecular-orbital theories and different solvent models", journal = j-J-COMPUT-CHEM, volume = "44", number = "4", pages = "546--558", day = "5", month = feb, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27021", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:18 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 October 2022", } @Article{Temel:2023:PAM, author = "M{\"u}tesir Temel and Omer Tayfuroglu and Abdulkadir Kocak", title = "The performance of {ANI-ML} potentials for ligand--{n(H$_2$O)} interaction energies and estimation of hydration free energies from end-point {MD} simulations", journal = j-J-COMPUT-CHEM, volume = "44", number = "4", pages = "559--569", day = "5", month = feb, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27022", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:18 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 November 2022", } @Article{Melin:2023:TPP, author = "Timoth{\'e} R. L. Melin and Preston Harell and Betoul Ali and Narasimhan Loganathan and Angela K. Wilson", title = "Thermochemistry of per- and polyfluoroalkyl substances", journal = j-J-COMPUT-CHEM, volume = "44", number = "4", pages = "570--580", day = "5", month = feb, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27023", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:18 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 November 2022", } @Article{Ma:2023:RSC, author = "Delong Ma and Song Ma and Yunfeng Li and Jianyong Yuan and Jionghao He and Shuangliang Zhao", title = "Reactivities of silane coupling agents in the silica\slash rubber composites: Theoretical insights into the relationships between energy barriers and electronic characteristics", journal = j-J-COMPUT-CHEM, volume = "44", number = "4", pages = "581--593", day = "5", month = feb, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27024", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:18 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 November 2022", } @Article{Kim:2023:BHA, author = "Seonghan Kim and Yi Liu and Matthew Ziarnik and Sangjae Seo and Yiwei Cao and X. Frank Zhang and Wonpil Im", title = "Binding of human {ACE2} and {RBD} of Omicron enhanced by unique interaction patterns among {SARS-CoV-2} variants of concern", journal = j-J-COMPUT-CHEM, volume = "44", number = "4", pages = "594--601", day = "5", month = feb, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27025", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:18 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 = "18 November 2022", } @Article{Sieradzan:2023:OPI, author = "Adam K. Sieradzan and Jordi Sans-Du{\~n}{\'o} and Emilia A. Lubecka and Cezary Czaplewski and Agnieszka G. Lipska and Henryk Leszczy{\'n}ski and Krzysztof M. Ocetkiewicz and Jerzy Proficz and Pawe{\l} Czarnul and Henryk Krawczyk and Adam Liwo", title = "Optimization of parallel implementation of \pkg{UNRES} package for coarse-grained simulations to treat large proteins", journal = j-J-COMPUT-CHEM, volume = "44", number = "4", pages = "602--625", day = "5", month = feb, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27026", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:18 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 November 2022", } @Article{Cerezo:2023:FVR, author = "Javier Cerezo and Fabrizio Santoro", title = "\pkg{FCclasses3}: Vibrationally-resolved spectra simulated at the edge of the harmonic approximation", journal = j-J-COMPUT-CHEM, volume = "44", number = "4", pages = "626--643", day = "5", month = feb, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27027", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:18 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 November 2022", } @Article{Mazumder:2023:BBN, author = "Lakhya Jyoti Mazumder and Rohan Sharma and Farnaz Yashmin and Pankaz Kumar Sharma", title = "Beryllium bonding with noble gas atoms", journal = j-J-COMPUT-CHEM, volume = "44", number = "4", pages = "644--655", day = "5", month = feb, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27028", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:18 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 November 2022", } @Article{Anonymous:2023:IIe, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "5", pages = "657--661", day = "15", month = feb, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26899", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:19 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 = "20 January 2023", } @Article{Mitsuta:2023:CWN, author = "Yuki Mitsuta and Toshio Asada", title = "Curvature-weighted nudged elastic band method using the {Riemann} curvature", journal = j-J-COMPUT-CHEM, volume = "44", number = "5", pages = "662--669", day = "15", month = feb, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27030", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:19 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 November 2022", } @Article{Somnarin:2023:CIR, author = "Thanachon Somnarin and Pacharaporn Krawmanee and Matthew Paul Gleeson and Duangkamol Gleeson", title = "Computational investigation of the radical-mediated mechanism of formation of difluoro methyl oxindoles: Elucidation of the reaction selectivity and yields", journal = j-J-COMPUT-CHEM, volume = "44", number = "5", pages = "670--676", day = "15", month = feb, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27031", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:19 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 = "18 November 2022", } @Article{Li:2023:SRE, author = "Xiao-Lei Li and Chao-Ming Li and Jia-Yi Zhu and Zhan Zhou and Qiang Hao and Chang-Sheng Wang", title = "A scheme for rapid evaluation of the intermolecular three-body polarization effect in water clusters", journal = j-J-COMPUT-CHEM, volume = "44", number = "5", pages = "677--686", day = "15", month = feb, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27032", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:19 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 November 2022", } @Article{Minenkov:2023:ICB, author = "Yury Minenkov and Luigi Cavallo and Kirk A. Peterson", title = "Influence of the complete basis set approximation, tight weighted-core, and diffuse functions on the {DLPNO-CCSD(T1)} atomization energies of neutral {H},{C},{O}-compounds", journal = j-J-COMPUT-CHEM, volume = "44", number = "5", pages = "687--696", day = "15", month = feb, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27033", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:19 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 = "18 November 2022", } @Article{Kim:2023:FPL, author = "Taewon D. Kim and M. Richer and Gabriela S{\'a}nchez-D{\'\i}az and Ram{\'o}n Alain Miranda-Quintana and Toon Verstraelen and Farnaz Heidar-Zadeh and Paul W. Ayers", title = "\pkg{Fanpy}: a {Python} library for prototyping multideterminant methods in {\em ab initio\/} quantum chemistry", journal = j-J-COMPUT-CHEM, volume = "44", number = "5", pages = "697--709", day = "15", month = feb, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27034", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:19 MDT 2023", 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 = "28 November 2022", } @Article{Weser:2023:AHC, author = "Oskar Weser and Bj{\"o}rn Hein-Janke and Ricardo A. Mata", title = "Automated handling of complex chemical structures in {$Z$}-matrix coordinates --- The \pkg{chemcoord} library", journal = j-J-COMPUT-CHEM, volume = "44", number = "5", pages = "710--726", day = "15", month = feb, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27029", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:19 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 December 2022", } @Article{Anonymous:2023:IIf, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "6", pages = "727--731", day = "5", month = mar, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26900", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:20 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 January 2023", } @Article{Schmitz:2023:ARG, author = "Gunnar Schmitz and Bastian Schnieder", title = "Adaptive regularized {Gaussian} process regression for application in the context of hydrogen adsorption on graphene sheets", journal = j-J-COMPUT-CHEM, volume = "44", number = "6", pages = "732--744", day = "5", month = mar, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27035", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:20 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 November 2022", } @Article{Ligorio:2023:BBD, author = "Raphael F. Lig{\'o}rio and Jos{\'e} L. Rodrigues and Anna Krawczuk and Leonardo H. R. {Dos Santos}", title = "A building-block database of distributed polarizabilities and dipole moments to estimate optical properties of biomacromolecules in isolation or in an explicitly solvated medium", journal = j-J-COMPUT-CHEM, volume = "44", number = "6", pages = "745--754", day = "5", month = mar, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27037", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:20 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 November 2022", } @Article{Milanez:2023:SSL, author = "Bruno D. Milanez and Gustavo M. dos Santos and Max Pinheiro Jr and Leonardo T. Ueno and Luiz F. A. Ferr{\~a}o and Adelia J. A. Aquino and Hans Lischka and Francisco B. C. Machado", title = "Structural stability and the low-lying singlet and triplet states of {BN}-$n$-acenes, $ n = 1$--$7$", journal = j-J-COMPUT-CHEM, volume = "44", number = "6", pages = "755--765", day = "5", month = mar, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27038", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:20 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 November 2022", } @Article{Hayashi:2023:PAD, author = "Sota Hayashi and Naoki Uemura and Masayuki Uranagase and Shuji Ogata", title = "Pressure-assisted decomposition of tricresyl phosphate on amorphous {FeO} using hybrid quantum-classical simulations", journal = j-J-COMPUT-CHEM, volume = "44", number = "6", pages = "766--776", day = "5", month = mar, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27039", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:20 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 November 2022", } @Article{Fatkova:2023:VEE, author = "Katerina Fatkov{\'a} and Radim Cajzl and Jaroslav V. Burda", title = "The vertical excitation energies and a lifetime of the two lowest singlet excited states of the conjugated polyenes from {C2} to {C22}: Ab initio, {DFT}, and semiclassical {MNDO-MD} simulations", journal = j-J-COMPUT-CHEM, volume = "44", number = "6", pages = "777--787", day = "5", month = mar, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27040", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:20 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 November 2022", } @Article{Brodney:2023:IDE, author = "Marian D. Brodney and Gregory Bakken and Christopher R. Butler and Jacquelyn Klug-McLeod and Robert Owen and Shao-Tien Sng", title = "Integrated design environment: a multi-use platform for design idea capture, evaluation, and tracking in medicinal chemistry", journal = j-J-COMPUT-CHEM, volume = "44", number = "6", pages = "788--800", day = "5", month = mar, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27041", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:20 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 December 2022", } @Article{Anonymous:2023:IIg, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "7", pages = "801--805", day = "15", month = mar, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26901", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:20 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 January 2023", } @Article{Zhang:2023:DFS, author = "Yingfeng Zhang and Jian Zhao", title = "A density fitting scheme for the fast evaluation of molecular electrostatic potential", journal = j-J-COMPUT-CHEM, volume = "44", number = "7", pages = "806--813", day = "15", month = mar, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27042", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:20 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 November 2022", } @Article{Lourenco:2023:GGA, author = "Maicon Pierre Louren{\c{c}}o and Jir{\'\i} Hostas and Lizandra Barrios Herrera and Patrizia Calaminici and Andreas M. K{\"o}ster and Alain Tchagang and Dennis R. Salahub", title = "\pkg{GAMaterial} --- a genetic-algorithm software for material design and discovery", journal = j-J-COMPUT-CHEM, volume = "44", number = "7", pages = "814--823", day = "15", month = mar, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27043", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:20 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 November 2022", } @Article{Nakamura:2023:STA, author = "Shinya Nakamura and Tatsuo Akaki and Keiji Nishiwaki and Midori Nakatani and Yuji Kawase and Yuki Takahashi and Isao Nakanishi", title = "System truncation accelerates binding affinity calculations with the fragment molecular orbital method: a benchmark study", journal = j-J-COMPUT-CHEM, volume = "44", number = "7", pages = "824--831", day = "15", month = mar, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27044", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:20 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 November 2022", } @Article{Kirkland:2023:CIF, author = "Justin K. Kirkland and Sophia K. Johnson and Konstantinos D. Vogiatzis", title = "Computational investigation of functionalized carbenes on dinitrogen activation", journal = j-J-COMPUT-CHEM, volume = "44", number = "7", pages = "832--842", day = "15", month = mar, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27046", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:20 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 December 2022", } @Article{Schwan:2023:IMC, author = "Sebastian Schwan and Andreas J. Achazi and Ferdinand Ziese and Peter R. Schreiner and Kerstin Volz and Stefanie Dehnen and Simone Sanna and Doreen Mollenhauer", title = "Insights into molecular cluster materials with adamantane-like core structures by considering dimer interactions", journal = j-J-COMPUT-CHEM, volume = "44", number = "7", pages = "843--856", day = "15", month = mar, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27047", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:20 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 December 2022", } @Article{Kurisaki:2023:TCC, author = "Ikuo Kurisaki and Seiya Tanaka and Ichiro Mori and Toshihito Umegaki and Yoshiharu Mori and Shigenori Tanaka", title = "Thermal conductivity and conductance of protein in aqueous solution: Effects of geometrical shape", journal = j-J-COMPUT-CHEM, volume = "44", number = "7", pages = "857--868", day = "15", month = mar, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27048", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:20 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 December 2022", } @Article{Anonymous:2023:IIh, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "8", pages = "869--873", day = "30", month = mar, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26902", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:21 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 February 2023", } @Article{Dey:2023:APP, author = "Priya Dey and Parbati Biswas", title = "Aggregation propensities of proteins with varying degrees of disorder", journal = j-J-COMPUT-CHEM, volume = "44", number = "8", pages = "874--886", day = "30", month = mar, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27049", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:21 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 December 2022", } @Article{Uddin:2023:LSP, author = "Md. Jaish Uddin and Hasina Akhter and Urmi Chowdhury and Jannatul Mawah and Sanzida Tul Karim and Mohammad Jomel and Md. Sirajul Islam and Mohammad Raqibul Islam and Latifa Afrin Bhuiyan Onin and Md. Ackas Ali and Faiyaz Md. Efaz and Mohammad A. Halim", title = "Large scale peptide screening against main protease of {SARS CoV-2}", journal = j-J-COMPUT-CHEM, volume = "44", number = "8", pages = "887--901", day = "30", month = mar, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27050", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:21 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 December 2022", } @Article{Pan:2023:FNS, author = "Cong Pan", title = "A formula and numerical study on {Ewald} {$1$D} summation", journal = j-J-COMPUT-CHEM, volume = "44", number = "8", pages = "902--911", day = "30", month = mar, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27051", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:21 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 December 2022", } @Article{Melse:2023:BBF, author = "Okke Melse and Iris Antes and Ville R. I. Kaila and Martin Zacharias", title = "Benchmarking biomolecular force field-based {Zn$^{2+}$} for mono- and bimetallic ligand binding sites", journal = j-J-COMPUT-CHEM, volume = "44", number = "8", pages = "912--926", day = "30", month = mar, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27052", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:21 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 December 2022", } @Article{Nam:2023:SSP, author = "Youhyun Nam and Songyi Lee and Rakwoo Chang", title = "Structure and stability of polydiacetylene membrane systems: Molecular dynamics simulation studies", journal = j-J-COMPUT-CHEM, volume = "44", number = "8", pages = "927--934", day = "30", month = mar, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27053", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:21 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 December 2022", } @Article{Roussey:2023:QQS, author = "Nicole M. Roussey and Alex Dickson", title = "Quality over quantity: Sampling high probability rare events with the weighted ensemble algorithm", journal = j-J-COMPUT-CHEM, volume = "44", number = "8", pages = "935--947", day = "30", month = mar, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27054", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:21 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 = "13 December 2022", } @Article{Hanasaki:2023:FC, author = "Kota Hanasaki and Zulfikhar A. Ali and Min Choi and Mauro {Del Ben} and Bryan M. Wong", title = "Front Cover", journal = j-J-COMPUT-CHEM, volume = "44", number = "9", pages = "C1", day = "5", month = apr, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27095", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:21 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 February 2023", } @Article{Anonymous:2023:IIi, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "9", pages = "949--953", day = "5", month = apr, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26903", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:21 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 February 2023", } @Article{Ignatchenko:2023:SPS, author = "Alexey V. Ignatchenko and Jacob P. Willower", title = "{Schwarz} {P}-surface via isolated $ s p^2 $ carbon heptagons: Design and properties", journal = j-J-COMPUT-CHEM, volume = "44", number = "9", pages = "954--961", day = "5", month = apr, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27055", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:21 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 December 2022", } @Article{Karachi:2023:BHS, author = "Sara Sadat Karachi and Kiamars Eskandari", title = "Bonding in the high spin lithium clusters: Non-nuclear attractors play a crucial role", journal = j-J-COMPUT-CHEM, volume = "44", number = "9", pages = "962--968", day = "5", month = apr, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27056", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:21 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 December 2022", } @Article{Chen:2023:DUM, author = "Bozhu Chen and Xin Xu", title = "Discriminating and understanding molecular crystal polymorphism", journal = j-J-COMPUT-CHEM, volume = "44", number = "9", pages = "969--979", day = "5", month = apr, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27057", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:21 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 = "31 December 2022", } @Article{Hanasaki:2023:IRT, author = "Kota Hanasaki and Zulfikhar A. Ali and Min Choi and Mauro {Del Ben} and Bryan M. Wong", title = "Implementation of real-time {TDDFT} for periodic systems in the open-source \pkg{PySCF} software package", journal = j-J-COMPUT-CHEM, volume = "44", number = "9", pages = "980--987", day = "5", month = apr, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27058", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:21 MDT 2023", 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 = "23 December 2022", } @Article{Zschau:2023:MHF, author = "Richard L. Zschau and Martin Zacharias", title = "Mechanism of $ \beta $-hairpin formation in {AzoChignolin} and {Chignolin}", journal = j-J-COMPUT-CHEM, volume = "44", number = "9", pages = "988--1001", day = "5", month = apr, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27059", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:21 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 December 2022", } @Article{Chong:2023:ECA, author = "Song-Ho Chong and Sihyun Ham", title = "Evolutionary conservation of amino acids contributing to the protein folding transition state", journal = j-J-COMPUT-CHEM, volume = "44", number = "9", pages = "1002--1009", day = "5", month = apr, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27060", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:21 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 December 2022", } @Article{Karachi:2023:BC, author = "Sara Sadat Karachi and Kiamars Eskandari", title = "Back Cover", journal = j-J-COMPUT-CHEM, volume = "44", number = "9", pages = "C4", day = "5", month = apr, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27101", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:21 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 February 2023", } @Article{Anonymous:2023:IIj, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "10", pages = "1011--1015", day = "15", month = apr, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26904", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:22 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 March 2023", } @Article{Novak:2023:DCD, author = "Jurica Novak and Prateek Pathak and Maria A. Grishina and Vladimir A. Potemkin", title = "The design of compounds with desirable properties --- The anti-{HIV} case study", journal = j-J-COMPUT-CHEM, volume = "44", number = "10", pages = "1016--1030", day = "15", month = apr, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27061", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:22 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 December 2022", } @Article{Sugita:2023:RSF, author = "Masatake Sugita and Fumio Hirata", title = "Realization of the structural fluctuation of biomolecules in solution: Generalized {Langevin} mode analysis", journal = j-J-COMPUT-CHEM, volume = "44", number = "10", pages = "1031--1039", day = "15", month = apr, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27062", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:22 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 January 2023", } @Article{Felix:2023:MAC, author = "Jo{\~a}o P. C. S. Felix and Krys E. A. Batista and Wesley O. Morais and Glaucio R. Nagurniak and Renato P. Orenha and Celso R. C. R{\^e}go and Diego Guedes-Sobrinho and Renato L. T. Parreira and Mateus M. Ferrer and Maur{\'\i}cio J. Piotrowski", title = "Molecular adsorption on coinage metal subnanoclusters: a {DFT+D3} investigation", journal = j-J-COMPUT-CHEM, volume = "44", number = "10", pages = "1040--1051", day = "15", month = apr, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27063", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:22 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 December 2022", } @Article{Reitz:2023:AOP, author = "Linda S. Reitz and Peter C. M{\"u}ller and David Schnieders and Richard Dronskowski and Woon Ih Choi and Won-Joon Son and Inkook Jang and Dae Sin Kim", title = "On the atomistic origin of the polymorphism and the dielectric physical properties of beryllium oxide", journal = j-J-COMPUT-CHEM, volume = "44", number = "10", pages = "1052--1063", day = "15", month = apr, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27064", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:22 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 January 2023", } @Article{Kramer:2023:ESD, author = "Aaron Kramer and Ruth Pachter and Julia W. P. Hsu and William G. Vandenberghe", title = "The effect of solvent on determining highest occupied molecular orbital energies of semiconducting organic molecules: Insight from a combined computational approach", journal = j-J-COMPUT-CHEM, volume = "44", number = "10", pages = "1064--1072", day = "15", month = apr, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27065", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:22 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 January 2023", } @Article{Morera-Boado:2023:IEC, author = "Cercis Morera-Boado and Margarita I. Bernal-Uruchurtu", title = "Interaction energy of {Cl$_2$} and {Br$_2$} with {H$_2$O}: Exchange, dispersion and density the crucial ingredients", journal = j-J-COMPUT-CHEM, volume = "44", number = "10", pages = "1073--1087", day = "15", month = apr, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27066", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:22 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 December 2022", } @Article{Anonymous:2023:IIk, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "11", pages = "1089--1093", day = "30", month = apr, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26905", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:22 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 March 2023", } @Article{ODonnell:2023:ECE, author = "Timoth{\'e}e O'Donnell and Fr{\'e}d{\'e}ric Cazals", title = "Enhanced conformational exploration of protein loops using a global parameterization of the backbone geometry", journal = j-J-COMPUT-CHEM, volume = "44", number = "11", pages = "1094--1104", day = "30", month = apr, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27067", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:22 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 February 2023", } @Article{Rappoport:2023:LMO, author = "Dmitrij Rappoport and Samuel Bekoe and Luke Nambi Mohanam and Scott Le and Naje' George and Ziyue Shen and Filipp Furche", title = "\pkg{Libkrylov}: a modular open-source software library for extremely large on-the-fly matrix computations", journal = j-J-COMPUT-CHEM, volume = "44", number = "11", pages = "1105--1118", day = "30", month = apr, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27068", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:22 MDT 2023", bibsource = "https://www.math.utah.edu/pub/bibnet/authors/h/hartree-douglas-r.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 = "13 January 2023", } @Article{Nash:2023:CCA, author = "Harry W. Nash and Robert A. Shaw and John Grant Hill", title = "Correlation consistent auxiliary basis sets in density fitting {Hartree--Fock}: The atoms sodium through argon revisited", journal = j-J-COMPUT-CHEM, volume = "44", number = "11", pages = "1119--1128", day = "30", month = apr, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27069", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:22 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 = "13 January 2023", } @Article{Kalathingal:2023:MMB, author = "Mahroof Kalathingal and Young Min Rhee", title = "Molecular mechanism of binding between a therapeutic {RNA} aptamer and its protein target {VEGF}: a molecular dynamics study", journal = j-J-COMPUT-CHEM, volume = "44", number = "11", pages = "1129--1137", day = "30", month = apr, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27070", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:22 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 = "10 January 2023", } @Article{Koliogiorgos:2023:ETB, author = "Athanasios Koliogiorgos and Tomas Polcar and Bohuslav Rezek", title = "Energy transfer between {Si} nanocrystals and protoporphyrin molecules as a function of distance, orientation and size", journal = j-J-COMPUT-CHEM, volume = "44", number = "11", pages = "1138--1147", day = "30", month = apr, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27071", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:22 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 January 2023", } @Article{Inoue:2023:RNC, author = "Nobuki Inoue and Takahito Nakajima", title = "Realistic nuclear charge distribution model function for analytic nuclear attraction integrals in {Gaussian} basis functions", journal = j-J-COMPUT-CHEM, volume = "44", number = "11", pages = "1148--1157", day = "30", month = apr, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27072", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:22 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 January 2023", } @Article{Anonymous:2023:IIl, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "12", pages = "1159--1163", day = "5", month = may, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26906", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:22 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 March 2023", } @Article{Bandyopadhyay:2023:MCG, author = "Prasanta Bandyopadhyay and Mainak Sadhukhan", title = "Modeling coarse-grained {van der Waals} interactions using dipole-coupled anisotropic quantum {Drude} oscillators", journal = j-J-COMPUT-CHEM, volume = "44", number = "12", pages = "1164--1173", day = "5", month = may, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27073", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:22 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 January 2023", } @Article{Ma:2023:MLA, author = "Yingjin Ma and ZhiYing Li and Xin Chen and Bowen Ding and Ning Li and Teng Lu and Baohua Zhang and BingBing Suo and Zhong Jin", title = "Machine-learning assisted scheduling optimization and its application in quantum chemical calculations", journal = j-J-COMPUT-CHEM, volume = "44", number = "12", pages = "1174--1188", day = "5", month = may, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27075", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:22 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 January 2023", } @Article{Maltsev:2023:ICI, author = "Maxim A. Maltsev and Svetlana A. Aksenova and Igor V. Morozov and Yury Minenkov and Evgenia L. Osina", title = "Ab initio calculations of the interaction potentials and thermodynamic functions for {ArN} and {ArN$^+$}", journal = j-J-COMPUT-CHEM, volume = "44", number = "12", pages = "1189--1198", day = "5", month = may, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27078", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:22 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 January 2023", } @Article{Salgado-Blanco:2023:EMP, author = "Daniel Salgado-Blanco and Diana S. M. Flores-Salda{\~n}a and Fabiola Jaimes-Miranda and Florentino L{\'o}pez-Ur{\'\i}as", title = "Electronic and magnetic properties of {TATA-DNA} sequence driven by chemical functionalization", journal = j-J-COMPUT-CHEM, volume = "44", number = "12", pages = "1199--1207", day = "5", month = may, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27079", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:22 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 January 2023", } @Article{Sobhi:2023:UMR, author = "Chafia Sobhi and Lynda Merzoud and Souad Bouasla and Abdelmalek Khorief Nacereddine and Christophe Morell and Henry Chermette", title = "Understanding the mechanism and regio- and stereo selectivity of $ [3 + 2] $ cycloaddition reactions between substituted azomethine ylide and 3,3,3-trifluoro-1-nitroprop-1-ene, within the molecular electron density theory", journal = j-J-COMPUT-CHEM, volume = "44", number = "12", pages = "1208--1220", day = "5", month = may, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27080", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:22 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 January 2023", } @Article{Macchiagodena:2023:RPT, author = "Marina Macchiagodena and Marco Pagliai and Piero Procacci", title = "{NE-RDFE}: a protocol and toolkit for computing relative dissociation free energies with {GROMACS} between dissimilar molecules using bidirectional nonequilibrium dual topology schemes", journal = j-J-COMPUT-CHEM, volume = "44", number = "12", pages = "1221--1230", day = "5", month = may, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27077", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:22 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 January 2023", } @Article{Anonymous:2023:IIm, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "13", pages = "1231--1235", day = "15", month = may, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26907", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:23 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 April 2023", } @Article{ODonnell:2023:GCW, author = "Timoth{\'e}e O'Donnell and Viraj Agashe and Fr{\'e}d{\'e}ric Cazals", title = "Geometric constraints within tripeptides and the existence of tripeptide reconstructions", journal = j-J-COMPUT-CHEM, volume = "44", number = "13", pages = "1236--1249", day = "15", month = may, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27074", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:23 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 = "31 March 2023", } @Article{Krog:2023:MCA, author = "Dan Krog and Martin B. Enghoff and Christoph K{\"o}hn", title = "A {Monte Carlo} approach to study the effect of ions on the nucleation of sulfuric acid-water clusters", journal = j-J-COMPUT-CHEM, volume = "44", number = "13", pages = "1250--1262", day = "15", month = may, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27076", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:23 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 February 2023", } @Article{Lazaric:2023:SFE, author = "Aleksandar Lazaric and Viren Pattni and Kaprao Fuegner and Arieh Ben-Naim and Matthias Heyden", title = "Solvation free energy arithmetic for small organic molecules", journal = j-J-COMPUT-CHEM, volume = "44", number = "13", pages = "1263--1277", day = "15", month = may, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27081", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:23 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 March 2023", } @Article{McCutcheon:2023:AMC, author = "Jessica N. McCutcheon and D. Allen {Clabo, Jr.}", title = "An atoms-in-molecules characterization of the nature of the {O--O} bond in peroxides and nitroxide dimers", journal = j-J-COMPUT-CHEM, volume = "44", number = "13", pages = "1278--1290", day = "15", month = may, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27082", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:23 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 February 2023", } @Article{Wang:2023:MBR, author = "Chao Wang and Lin Chen and Wanxia Tang and Bing Zhao and Ruige Wang", title = "Molecular basis of {RNA} recognition by {TBP} of {HIV-1} from multiple molecular dynamics simulations and energy predictions", journal = j-J-COMPUT-CHEM, volume = "44", number = "13", pages = "1291--1299", day = "15", month = may, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27084", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:23 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 February 2023", } @Article{Sun:2023:DTHa, author = "Yuchen Sun and Tingjun Hou and Xibing He and Viet Hoang Man and Junmei Wang", title = "Development and test of highly accurate endpoint free energy methods. 2: Prediction of logarithm of $n$-octanol-water partition coefficient {($ \log P$)} for druglike molecules using {MM-PBSA} method", journal = j-J-COMPUT-CHEM, volume = "44", number = "13", pages = "1300--1311", day = "15", month = may, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27086", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:23 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 February 2023", } @Article{Shaimardanov:2023:HAF, author = "Arslan R. Shaimardanov and Dmitry A. Shulga and Vladimir A. Palyulin", title = "On hidden anisotropy of formally charged fragments", journal = j-J-COMPUT-CHEM, volume = "44", number = "13", pages = "1312--1315", day = "15", month = may, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27083", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:23 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 February 2023", } @Article{Xie:2023:KID, author = "Zhaoxuan Xie and Yinxuan Song and Fangwen Peng and Jianhao Li and Yifan Cheng and Lingzhi Zhang and Yingjin Ma and Yingqi Tian and Zhen Luo and Haibo Ma", title = "\pkg{Kylin 1.0}: an ab-initio density matrix renormalization group quantum chemistry program", journal = j-J-COMPUT-CHEM, volume = "44", number = "13", pages = "1316--1328", day = "15", month = may, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27085", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:23 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 February 2023", } @Article{Anonymous:2023:IIn, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "14", pages = "1329--1333", day = "30", month = may, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26908", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:23 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 April 2023", } @Article{Sun:2023:DTHb, author = "Yuchen Sun and Xibing He and Tingjun Hou and Lianjin Cai and Viet Hoag Man and Junmei Wang", title = "Development and test of highly accurate endpoint free energy methods. 1: {Evaluation} of {ABCG2} charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the {PBSA} method", journal = j-J-COMPUT-CHEM, volume = "44", number = "14", pages = "1334--1346", day = "30", month = may, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27089", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:23 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 February 2023", } @Article{Usler:2023:GES, author = "Adrian L. Usler and Dennis Kemp and Alexander Bonkowski and Roger A. {De Souza}", title = "A general expression for the statistical error in a diffusion coefficient obtained from a solid-state molecular-dynamics simulation", journal = j-J-COMPUT-CHEM, volume = "44", number = "14", pages = "1347--1359", day = "30", month = may, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27090", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:23 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 February 2023", } @Article{Lee:2023:BAM, author = "Seho Lee and Chaok Seok and Hahnbeom Park", title = "Benchmarking applicability of medium-resolution cryo-{EM} protein structures for structure-based drug design", journal = j-J-COMPUT-CHEM, volume = "44", number = "14", pages = "1360--1368", day = "30", month = may, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27091", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:23 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 February 2023", } @Article{Lee:2023:GHP, author = "Changsoo Lee and Jinsol Yang and Sohee Kwon and Chaok Seok", title = "\pkg{GalaxyDock2-HEME}: Protein-ligand docking for heme proteins", journal = j-J-COMPUT-CHEM, volume = "44", number = "14", pages = "1369--1380", day = "30", month = may, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27092", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:23 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 February 2023", } @Article{Voros:2023:ESO, author = "D{\'o}ra V{\"o}r{\"o}s and Sebastian Mai", title = "Excited states of ortho-nitrobenzaldehyde as a challenging case for single- and multi-reference electronic structure theory", journal = j-J-COMPUT-CHEM, volume = "44", number = "14", pages = "1381--1394", day = "30", month = may, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27093", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:23 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 February 2023", } @Article{deAraujo:2023:HCN, author = "Luis Octavio de Araujo and Celso R. C. R{\^e}go and W. Wenzel and Danilo N. Silveira and Maur{\'\i}cio J. Piotrowski and Fernando P. Sabino and Yohanes Pramudya and Diego Guedes-Sobrinho", title = "How cation nature controls the bandgap and bulk {Rashba} splitting of halide perovskites", journal = j-J-COMPUT-CHEM, volume = "44", number = "14", pages = "1395--1403", day = "30", month = may, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27094", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:23 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 February 2023", } @Article{Anonymous:2023:IIo, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "15", pages = "1405--1409", day = "5", month = jun, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26909", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:24 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 April 2023", } @Article{Guan:2023:DMS, author = "Xiao-Ling Guan and Rui Sun and Bo Jin and Caixia Yuan and Yan-Bo Wu", title = "{3-D} molecular stars with covalent axial bonding", journal = j-J-COMPUT-CHEM, volume = "44", number = "15", pages = "1410--1417", day = "5", month = jun, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27096", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:24 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 March 2023", } @Article{Seidler:2023:BCC, author = "Leopold Maximilian Seidler and Joachim Laun and Thomas Bredow", title = "{BSSE}-corrected consistent {Gaussian} basis sets of triple-zeta valence quality of the lanthanides {La--Lu} for solid-state calculations", journal = j-J-COMPUT-CHEM, volume = "44", number = "15", pages = "1418--1425", day = "5", month = jun, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27097", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:24 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 March 2023", } @Article{Rahali:2023:HII, author = "Emna Rahali and Mohamed Oussama Zouaghi and Javier Fernandez Sanz and Noureddine Raouafi and Youssef Arfaoui", title = "$ \sigma $-Hole intermolecular interactions between carbon oxides and dihalogens: Ab-initio investigations", journal = j-J-COMPUT-CHEM, volume = "44", number = "15", pages = "1426--1436", day = "5", month = jun, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27098", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:24 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 March 2023", } @Article{Byun:2023:CRK, author = "Jinyoung Byun and Srivithya Vellampatti and Prathit Chatterjee and Sun Ha Hwang and Byoung Choul Kim and Juyong Lee", title = "Characterization of the role of Kunitz-type protease inhibitor domain in dimerization of amyloid precursor protein", journal = j-J-COMPUT-CHEM, volume = "44", number = "15", pages = "1437--1445", day = "5", month = jun, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27100", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:24 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 March 2023", } @Article{Mondal:2023:SSS, author = "Sukanta Mondal and Gourhari Jana and Hemant K. Srivastava and Garikapati N. Sastry and Pratim Kumar Chattaraj", title = "Structure and stability of the {sH} binary hydrate cavity and host-guest versus guest-guest interactions therein: a {DFT} approach", journal = j-J-COMPUT-CHEM, volume = "44", number = "15", pages = "1446--1453", day = "5", month = jun, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27102", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:24 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 March 2023", } @Article{Brzeski:2023:ABL, author = "Jakub Brzeski", title = "Aluminabenzene-based {Lewis} superacids and weakly coordinating anions", journal = j-J-COMPUT-CHEM, volume = "44", number = "15", pages = "1454--1463", day = "5", month = jun, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27104", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:24 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 = "10 March 2023", } @Article{Anonymous:2023:IIp, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "16", pages = "1465--1469", day = "15", month = jun, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26910", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:24 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 May 2023", } @Article{Lipska:2023:LTS, author = "Agnieszka G. Lipska and Adam K. Sieradzan and Cezary Czaplewski and Andrea D. Lipi{\'n}ska and Krzysztof M. Ocetkiewicz and Jerzy Proficz and Pawe{\l} Czarnul and Henryk Krawczyk and Adam Liwo", title = "Long-time scale simulations of virus-like particles from three human-norovirus strains", journal = j-J-COMPUT-CHEM, volume = "44", number = "16", pages = "1470--1483", day = "15", month = jun, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27087", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:24 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 February 2023", } @Article{Nourian:2023:IPR, author = "Pouria Nourian and Andrew J. Peters", title = "Implementation of probe rheology simulation technique in atomistically detailed molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "44", number = "16", pages = "1484--1492", day = "15", month = jun, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27099", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:24 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 March 2023", } @Article{Shekarappa:2023:DML, author = "Sharath Belenahalli Shekarappa and Shivananda Kandagalla and Julian Lee", title = "Development of machine learning models based on molecular fingerprints for selection of small molecule inhibitors against {JAK2} protein", journal = j-J-COMPUT-CHEM, volume = "44", number = "16", pages = "1493--1504", day = "15", month = jun, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27103", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:24 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 March 2023", } @Article{Chevreau:2023:PIP, author = "Hilaire Chevreau and Julien Pilm{\'e}", title = "Promising insights in parallel grid-based algorithms for quantum chemical topology", journal = j-J-COMPUT-CHEM, volume = "44", number = "16", pages = "1505--1516", day = "15", month = jun, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27105", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:24 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 = "18 March 2023", } @Article{Summa:2023:CFD, author = "Francesco Ferdinando Summa and Riccardo Zanasi and Paolo Lazzeretti", title = "On the computation of frequency-dependent molecular magnetizabilities via dynamical charge and current electron densities", journal = j-J-COMPUT-CHEM, volume = "44", number = "16", pages = "1517--1530", day = "15", month = jun, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27106", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:24 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 = "30 March 2023", } @Article{Anonymous:2023:IIq, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "17", pages = "1531--1535", day = "30", month = jun, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26911", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:25 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 May 2023", } @Article{Cao:2023:ESP, author = "Siqin Cao and Michael L. Kalin and Xuhui Huang", title = "\pkg{EPISOL}: a software package with expanded functions to perform {3D-RISM} calculations for the solvation of chemical and biological molecules", journal = j-J-COMPUT-CHEM, volume = "44", number = "17", pages = "1536--1549", day = "30", month = jun, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27088", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:25 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 March 2023", } @Article{Haritha:2023:HBO, author = "Mambatta Haritha and Cherumuttathu H. Suresh", title = "Hydrogen bonds of {OC--NH} motif in rings in drugs: a molecular electrostatic potential analysis", journal = j-J-COMPUT-CHEM, volume = "44", number = "17", pages = "1550--1559", day = "30", month = jun, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27107", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:25 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 March 2023", } @Article{Panthi:2023:AAS, author = "Bhavana Panthi and Saheb Dutta and Amalendu Chandra", title = "All-atom simulations of the trimeric spike protein of {SARS-CoV-2} in aqueous medium: Nature of interactions, conformational stability and free energy diagrams for conformational transition of the protein", journal = j-J-COMPUT-CHEM, volume = "44", number = "17", pages = "1560--1577", day = "30", month = jun, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27108", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:25 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 = "31 March 2023", } @Article{Pagola:2023:ACL, author = "G. I. Pagola and P. F. Provasi and M. B. Ferraro and P. Lazzeretti", title = "On the axial chirality of leucoindigo", journal = j-J-COMPUT-CHEM, volume = "44", number = "17", pages = "1578--1586", day = "30", month = jun, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27109", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:25 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 April 2023", } @Article{Valdes:2023:CCI, author = "{\'A}lvaro Vald{\'e}s and Adriana Cabrera-Ram{\'\i}rez and Rita Prosmiti", title = "Confining {CO$_2$} inside {sI} clathrate-hydrates: The impact of the {CO$_2$}-water interaction on quantized dynamics", journal = j-J-COMPUT-CHEM, volume = "44", number = "17", pages = "1587--1598", day = "30", month = jun, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27110", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:25 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 April 2023", } @Article{Anonymous:2023:IIr, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "18", pages = "1599--1603", day = "5", month = jul, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26912", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:25 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 May 2023", } @Article{Mishima:2023:OKH, author = "Hirokazu Mishima and Yukihiro Itoh and Takashi Kurohara and Takayoshi Suzuki and Naoya Asada and Ken-ichi Kusakabe and Yuko Okamoto", title = "Origin of the kinetic {HDAC2}-selectivity of an {HDAC} inhibitor", journal = j-J-COMPUT-CHEM, volume = "44", number = "18", pages = "1604--1609", day = "5", month = jul, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27111", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:25 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 April 2023", } @Article{Feltes:2023:NSV, author = "Bruno C{\'e}sar Feltes and {\'E}derson Sales Moreira Pinto and Arthur Tonietto Mangini and M{\'a}rcio Dorn", title = "\pkg{{NIAS}-Server 2.0}: a versatile complementary tool for structural biology studies", journal = j-J-COMPUT-CHEM, volume = "44", number = "18", pages = "1610--1623", day = "5", month = jul, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27112", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:25 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 April 2023", } @Article{Faizan:2023:ABA, author = "Mohmmad Faizan and Ravinder Pawar", title = "{Alanine} boronic acid functionalized {UiO-66} {MOF} as a nanoreactor for the conversion of {CO$_2$} into formic acid", journal = j-J-COMPUT-CHEM, volume = "44", number = "18", pages = "1624--1633", day = "5", month = jul, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27113", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:25 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 April 2023", } @Article{Vornweg:2023:SCQ, author = "Johannes R. Vornweg and Mario Wolter and Christoph R. Jacob", title = "A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions", journal = j-J-COMPUT-CHEM, volume = "44", number = "18", pages = "1634--1644", day = "5", month = jul, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27114", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:25 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 May 2023", } @Article{Parambath:2023:DQB, author = "Sneha Parambath and Vishnu Thannimangalath and Pattiyil Parameswaran", title = "Dative quadruple bonds between $ d^{10} $ transition metals and beryllium in {BeM(PMe$_3$)$_2$} and {BeM(CO)$_2$} ({M} = {Ni}, {Pd}, and {Pt}) complexes: Transition metal fragments as six-electron donor and two-electron acceptor", journal = j-J-COMPUT-CHEM, volume = "44", number = "18", pages = "1645--1652", day = "5", month = jul, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27115", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:25 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 April 2023", } @Article{Anonymous:2023:IIs, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "19", pages = "1653--1657", day = "15", month = jul, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26913", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:25 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 June 2023", } @Article{Freites:2023:ISD, author = "J. Alfredo Freites and Mohab N. Louis and Douglas J. Tobias", title = "Insights into the solubility of $ \gamma $ {D}-crystallin from multiscale atomistic simulations", journal = j-J-COMPUT-CHEM, volume = "44", number = "19", pages = "1658--1666", day = "15", month = jul, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27116", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:25 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 April 2023", } @Article{Wang:2023:CGC, author = "Kai Wang", title = "{Cr$_2$Ge$_n^-$} ($ n = 15$--$ 20$) clusters with two {Cr} atoms exhibited antiferromagnetic coupling", journal = j-J-COMPUT-CHEM, volume = "44", number = "19", pages = "1667--1672", day = "15", month = jul, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27117", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:25 MDT 2023", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib", acknowledgement = ack-nhfb, ajournal = "J. Comput. Chem.", fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "21 April 2023", } @Article{Das:2023:BSE, author = "Sujit Das and Kavita Devi and Sonam Suthar and Kartik Chandra Mondal", title = "Bonding and stability of elusive silaboryne ({Si\triplebond B}) and germaboryne ({Ge\triplebond B}) with donor base ligands", journal = j-J-COMPUT-CHEM, volume = "44", number = "19", pages = "1673--1689", day = "15", month = jul, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27118", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:25 MDT 2023", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib", acknowledgement = ack-nhfb, ajournal = "J. Comput. Chem.", fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 May 2023", } @Article{Al-Qaisi:2023:TIL, author = "Samah Al-Qaisi and Abdelazim M. Mebed and Muhammad Mushtaq and D. P. Rai and Tahani A. Alrebdi and Rais Ahmad Sheikh and Habib Rached and R. Ahmed and Muhammad Faizan and S. Bouzgarrou and Muhammad Anjum Javed", title = "A theoretical investigation of the lead-free double perovskites halides {Rb$_2$XCl$_6$} ({X} = {Se}, {Ti}) for optoelectronic and thermoelectric applications", journal = j-J-COMPUT-CHEM, volume = "44", number = "19", pages = "1690--1703", day = "15", month = jul, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27119", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:25 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 April 2023", } @Article{Gerhards:2023:MSR, author = "Luca Gerhards and Claus Nielsen and Daniel R. Kattnig and P. J. Hore and Ilia A. Solov'yov", title = "Modeling spin relaxation in complex radical systems using \pkg{MolSpin}", journal = j-J-COMPUT-CHEM, volume = "44", number = "19", pages = "1704--1714", day = "15", month = jul, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27120", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:25 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 April 2023", } @Article{Anonymous:2023:IIt, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "20", pages = "1715--1718", day = "30", month = jul, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26914", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:26 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 June 2023", } @Article{Zhao:2023:GSA, author = "Mingtian Zhao and Abhishek A. Kognole and Sunhwan Jo and Aoxiang Tao and Anthony Hazel and Alexander D. {MacKerell, Jr.}", title = "{GPU}-specific algorithms for improved solute sampling in grand canonical {Monte Carlo} simulations", journal = j-J-COMPUT-CHEM, volume = "44", number = "20", pages = "1719--1732", day = "30", month = jul, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27121", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:26 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 April 2023", } @Article{Yashmin:2023:CNG, author = "Farnaz Yashmin and Lakhya J. Mazumder and Rohan Sharma and Pankaz K. Sharma", title = "Coordination of noble gases by alkali-metal-like superatom cation {Be$_3$B$^+$}", journal = j-J-COMPUT-CHEM, volume = "44", number = "20", pages = "1733--1739", day = "30", month = jul, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27122", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:26 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 April 2023", } @Article{Jung:2023:AGR, author = "Jaewoon Jung and Chigusa Kobayashi and Yuji Sugita", title = "Acceleration of generalized replica exchange with solute tempering simulations of large biological systems on massively parallel supercomputer", journal = j-J-COMPUT-CHEM, volume = "44", number = "20", pages = "1740--1749", day = "30", month = jul, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27124", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:26 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 May 2023", } @Article{Lefebvre:2023:IPI, author = "C. Lefebvre and J. Klein and H. Khartabil and J.-C. Boisson and E. H{\'e}non", title = "\pkg{IGMPlot}: a program to identify, characterize, and quantify molecular interactions", journal = j-J-COMPUT-CHEM, volume = "44", number = "20", pages = "1750--1766", day = "30", month = jul, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27123", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:26 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 May 2023", } @Article{Anonymous:2023:IIu, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "21", pages = "1767--1770", day = "5", month = aug, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26915", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:26 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 = "20 June 2023", } @Article{Tikhonov:2023:MSB, author = "Denis S. Tikhonov", title = "Metadynamics simulations with {Bohmian}-style bias potential", journal = j-J-COMPUT-CHEM, volume = "44", number = "21", pages = "1771--1775", day = "5", month = aug, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27125", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:26 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 May 2023", } @Article{Lu:2023:SMW, author = "Hui Lu and Alireza Azizi and Xiao Peng Mi and Yu Wenjing and Yuting Peng and Tianlv Xu and Herbert Fr{\"u}chtl and Tanja van Mourik and Steven R. Kirk and Samantha Jenkins", title = "Scoring molecular wires subject to an ultrafast laser pulse for molecular electronic devices", journal = j-J-COMPUT-CHEM, volume = "44", number = "21", pages = "1776--1785", day = "5", month = aug, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27126", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:26 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 May 2023", } @Article{Pooja:2023:OSS, author = "Pooja and Ravinder Pawar", title = "Origin of structure and stability of {M@C$_{18}$} ({M} = {Cu}, {Ag}, and {Au}) complexes with {$ D_{9h}$} point group", journal = j-J-COMPUT-CHEM, volume = "44", number = "21", pages = "1786--1794", day = "5", month = aug, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27127", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:26 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 April 2023", } @Article{Cordina:2023:TMP, author = "Robert J. Cordina and Beccy Smith and Tell Tuttle", title = "Triacylglyceride melting point determination using coarse-grained molecular dynamics", journal = j-J-COMPUT-CHEM, volume = "44", number = "21", pages = "1795--1801", day = "5", month = aug, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27128", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:26 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 = "10 May 2023", } @Article{Wu:2023:FC, author = "Mincong Wu and Jun Liao and Zirui Shu and Changjun Chen", title = "Front Cover", journal = j-J-COMPUT-CHEM, volume = "44", number = "22", pages = "C1", day = "15", month = aug, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27189", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:26 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 July 2023", } @Article{Anonymous:2023:IIv, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "22", pages = "1803--1806", day = "15", month = aug, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26916", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:26 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 July 2023", } @Article{Otlyotov:2023:GPT, author = "Arseniy A. Otlyotov and Yury Minenkov", title = "Gas-phase thermochemistry of noncovalent ligand-alkali metal ion clusters: an impact of low frequencies", journal = j-J-COMPUT-CHEM, volume = "44", number = "22", pages = "1807--1816", day = "15", month = aug, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27129", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:26 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 May 2023", } @Article{Levina:2023:DPC, author = "Elena O. Levina and Vladimir G. Tsirelson", title = "{DFT} potentials from a chemical perspective: Anatomy of electron (de)localization in molecules and crystals", journal = j-J-COMPUT-CHEM, volume = "44", number = "22", pages = "1817--1835", day = "15", month = aug, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27131", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:26 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 May 2023", } @Article{Kelich:2023:BPS, author = "Payam Kelich and Huanhuan Zhao and Jose R. Orona and Lela Vukovi{\'c}", title = "\pkg{BinderSpace}: a package for sequence space analyses for datasets of affinity-selected oligonucleotides and peptide-based molecules", journal = j-J-COMPUT-CHEM, volume = "44", number = "22", pages = "1836--1844", day = "15", month = aug, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27130", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:26 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 May 2023", } @Article{Wu:2023:ESE, author = "Mincong Wu and Jun Liao and Zirui Shu and Changjun Chen", title = "Enhanced sampling in explicit solvent by deep learning module in \pkg{FSATOOL}", journal = j-J-COMPUT-CHEM, volume = "44", number = "22", pages = "1845--1856", day = "15", month = aug, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27132", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:26 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 May 2023", } @Article{Anonymous:2023:IIw, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "23", pages = "1857--1860", day = "5", month = sep, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26917", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:27 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 July 2023", } @Article{Ahirwar:2023:FFM, author = "Mini Bharati Ahirwar and Milind M. Deshmukh", title = "Fragments-in-fragments method for efficient and reliable estimates of individual hydrogen bond energies in large molecular clusters", journal = j-J-COMPUT-CHEM, volume = "44", number = "23", pages = "1861--1874", day = "5", month = sep, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27133", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:27 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 May 2023", } @Article{Ali:2023:SEM, author = "Malak Azmat Ali and Aboud Ahmed Awadh Bahajjaj and Samah Al-Qaisi and Mika Sillanp{\"a}{\"a} and Afzal Khan and Xiaoyu Wang", title = "Structural, electronic, magnetic and thermoelectric properties of {Tl$_2$NbX$_6$} ({X} = {Cl}, {Br}) variant perovskites calculated via density functional theory", journal = j-J-COMPUT-CHEM, volume = "44", number = "23", pages = "1875--1883", day = "5", month = sep, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27166", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:27 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 May 2023", } @Article{Mitsuta:2023:NES, author = "Yuki Mitsuta and Toshio Asada", title = "Nudged elastic stiffness band method: a method to solve kinks problems of reaction paths", journal = j-J-COMPUT-CHEM, volume = "44", number = "23", pages = "1884--1897", day = "5", month = sep, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27169", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:27 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 May 2023", } @Article{Porwal:2023:HEV, author = "Vishal Kumar Porwal and Antoine Carof and Francesca Ingrosso", title = "Hydration effects on the vibrational properties of carboxylates: From continuum models to {QM/MM} simulations", journal = j-J-COMPUT-CHEM, volume = "44", number = "23", pages = "1898--1911", day = "5", month = sep, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27171", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:27 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 = "10 June 2023", } @Article{Anonymous:2023:IIx, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "24", pages = "1913--1916", day = "15", month = sep, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26918", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:27 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 July 2023", } @Article{Wu:2023:DKS, author = "Yufeng Wu and Jiajie Kang and Wei Gao and Mingshu Bi and Dongcheng Yang and Runlai Ji and Qingwei Meng and Cunfei Ma", title = "A {DFT} and kinetic study: Is it possible to prepare epoxides without catalysts using the in-situ generated peroxy radicals or peroxides by one-step method?", journal = j-J-COMPUT-CHEM, volume = "44", number = "24", pages = "1917--1927", day = "15", month = sep, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27172", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:27 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 2023", } @Article{Dobrovolskiy:2023:TDS, author = "Ivan N. Dobrovolskiy and Victor V. Kostjukov", title = "{TD-DFT} study of {BIPS} spiropyran: Effects of functionals and high-polarity solvent on {C$_{\rm spiro}$--O} bond dissociation and recovery", journal = j-J-COMPUT-CHEM, volume = "44", number = "24", pages = "1928--1940", day = "15", month = sep, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27175", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:27 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 2023", } @Article{Ghiami-Shomami:2023:PCS, author = "Ali Ghiami-Shomami and Christof H{\"a}ttig", title = "Performance of the {COSMO} solvation model for photoacidity and basicity in water", journal = j-J-COMPUT-CHEM, volume = "44", number = "24", pages = "1941--1955", day = "15", month = sep, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27173", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:27 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 = "13 June 2023", } @Article{Rezende:2023:ABG, author = "Umar Lucio Rezende and Leonardo A. {De Souza} and Jadson C. Belchior", title = "An approach based on genetic algorithms and machine learning coupled for studying alloy and molecular clusters by optimizing quantum energy surfaces", journal = j-J-COMPUT-CHEM, volume = "44", number = "24", pages = "1956--1969", day = "15", month = sep, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27174", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:27 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 June 2023", } @Article{Anonymous:2023:IIy, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "25", pages = "1971--1975", day = "30", month = sep, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26919", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:28 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 August 2023", } @Article{Cho:2023:CIE, author = "Myung Keun Cho and Song-Ho Chong and Sihyun Ham and Seokmin Shin", title = "Comparing the influence of explicit and implicit solvation models on site-specific thermodynamic stability of proteins", journal = j-J-COMPUT-CHEM, volume = "44", number = "25", pages = "1976--1985", day = "30", month = sep, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27167", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:28 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 2023", } @Article{Anders:2023:CBH, author = "Jennifer Anders and Henrik Wiedenhaupt and Florian Kreuter and Ralf Tonner-Zech and Beate Paulus", title = "Chemical bonding of {HF}, {HCl}, and {H$_2$O} onto {YF$_3$} surfaces: Quantification by first principles", journal = j-J-COMPUT-CHEM, volume = "44", number = "25", pages = "1986--1997", day = "30", month = sep, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27168", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:28 MDT 2023", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib", acknowledgement = ack-nhfb, ajournal = "J. Comput. Chem.", fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 June 2023", } @Article{Tehrani:2023:ITA, author = "Alireza Tehrani and James S. M. Anderson and Debajit Chakraborty and Juan I. Rodriguez-Hernandez and David C. Thompson and Toon Verstraelen and Paul W. Ayers and Farnaz Heidar-Zadeh", title = "An information-theoretic approach to basis-set fitting of electron densities and other non-negative functions", journal = j-J-COMPUT-CHEM, volume = "44", number = "25", pages = "1998--2015", day = "30", month = sep, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27170", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:28 MDT 2023", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib", acknowledgement = ack-nhfb, ajournal = "J. Comput. Chem.", fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "25 June 2023", } @Article{Saielli:2023:CNS, author = "Giacomo Saielli", title = "Computational {NMR} spectroscopy of {$^{205}$Tl}", journal = j-J-COMPUT-CHEM, volume = "44", number = "25", pages = "2016--2029", day = "30", month = sep, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27176", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:28 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 June 2023", } @Article{Sarkar:2023:GGA, author = "Arkadeep Sarkar and Lucia Sessa and Francesco Marrafino and Stefano Piotto", title = "\pkg{GUIDE}: a {GUI} for automated quantum chemistry calculations", journal = j-J-COMPUT-CHEM, volume = "44", number = "25", pages = "2030--2036", day = "30", month = sep, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27177", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:28 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 2023", } @Article{Anonymous:2023:IIz, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "26", pages = "2037--2041", day = "5", month = oct, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26920", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:28 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 2023", } @Article{Song:2023:CAR, author = "Zilin Song and Ye Ding and Jing Huang", title = "Constant advance replicas method for locating minimum energy paths and transition states", journal = j-J-COMPUT-CHEM, volume = "44", number = "26", pages = "2042--2057", day = "5", month = oct, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27178", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:28 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 2023", } @Article{Chen:2023:DSC, author = "Hsing-Yin Chen and Yu-Fen Lin", title = "{DFT} study on the catalytic decomposition of hydrogen peroxide by iron complexes of nitrilotriacetate", journal = j-J-COMPUT-CHEM, volume = "44", number = "26", pages = "2058--2072", day = "5", month = oct, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27179", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:28 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 = "20 June 2023", } @Article{Inoue:2023:AQM, author = "Nobuki Inoue and Takahito Nakajima", title = "Analytical quadrature method using recurrence formulas for two-electron integrals of frequency-dependent {Breit} interaction", journal = j-J-COMPUT-CHEM, volume = "44", number = "26", pages = "2073--2085", day = "5", month = oct, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27180", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:28 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 2023", } @Article{You:2023:EIM, author = "Wanli You and Yuandao Chen", title = "Exploring the inhibition mechanism of {SARS-CoV-2} main protease by ebselen: a molecular docking, molecular dynamics simulation and {DFT} approach", journal = j-J-COMPUT-CHEM, volume = "44", number = "26", pages = "2086--2095", day = "5", month = oct, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27181", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:28 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 June 2023", } @Article{Zarnecka:2023:FUF, author = "Joanna M. Zarnecka and Katarzyna H. Kaminska", title = "\pkg{FRAGMENTISE}: a user-friendly, cross-platform tool to create and analyze comprehensive small-molecule fragment databases", journal = j-J-COMPUT-CHEM, volume = "44", number = "26", pages = "2096--2102", day = "5", month = oct, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27183", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:28 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 2023", } @Article{Anonymous:2023:IIba, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "27", pages = "2103--2107", day = "15", month = oct, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26921", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:28 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 2023", } @Article{Nieuwland:2023:UCS, author = "Celine Nieuwland and Pascal Vermeeren and F. Matthias Bickelhaupt and C{\'e}lia Fonseca Guerra", title = "Understanding chemistry with the symmetry-decomposed {Voronoi} deformation density charge analysis", journal = j-J-COMPUT-CHEM, volume = "44", number = "27", pages = "2108--2119", day = "15", month = oct, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27184", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:28 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 July 2023", } @Article{Neugebauer:2023:HTS, author = "Hagen Neugebauer and Benedikt B{\"a}dorf and Sebastian Ehlert and Andreas Hansen and Stefan Grimme", title = "High-throughput screening of spin states for transition metal complexes with spin-polarized extended tight-binding methods", journal = j-J-COMPUT-CHEM, volume = "44", number = "27", pages = "2120--2129", day = "15", month = oct, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27185", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:28 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 July 2023", } @Article{Taouali:2023:DFT, author = "Walid Taouali and Kamel Alimi and Asma Sindhoo Nangraj and Mark E. Casida", title = "Density-functional theory {(DFT)} and time-dependent {DFT} study of the chemical and physical origins of key photoproperties of end-group derivatives of a nonfullerene acceptor molecule for bulk heterojunction organic solar cells", journal = j-J-COMPUT-CHEM, volume = "44", number = "27", pages = "2130--2148", day = "15", month = oct, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27186", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:28 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 July 2023", } @Article{DiGrande:2023:ATA, author = "S. {Di Grande} and M. K{\'a}llay and V. Barone", title = "Accurate thermochemistry at affordable cost by means of an improved version of the {JunChS-F12} model chemistry", journal = j-J-COMPUT-CHEM, volume = "44", number = "27", pages = "2149--2157", day = "15", month = oct, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27187", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:28 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 2023", } @Article{Wang:2023:CPL, author = "Yu-Chen Wang and Shishi Feng and WanZhen Liang and Yi Zhao", title = "Comment on {``A posteriori localization of many-body excited states through simultaneous diagonalization''}", journal = j-J-COMPUT-CHEM, volume = "44", number = "27", pages = "2158--2159", day = "15", month = oct, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27188", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Fri Aug 25 09:22:28 MDT 2023", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib", note = "See \cite{Blanc:2023:PLM}.", 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 2023", } @Article{Anonymous:2023:IIbb, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "28", pages = "2161--2165", day = "30", month = oct, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26922", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:26 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Bajpai:2023:IIC, author = "Shitanshu Bajpai and Brian K. Petkov and Muchen Tong and Charlles R. A. Abreu and Nisanth N. Nair and Mark E. Tuckerman", title = "An interoperable implementation of collective-variable based enhanced sampling methods in extended phase space within the \pkg{OpenMM} package", journal = j-J-COMPUT-CHEM, volume = "44", number = "28", pages = "2166--2183", day = "30", month = oct, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27182", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:26 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Suthar:2023:OSV, author = "Sonam Suthar and Kartik Chandra Mondal", title = "Open shell versus closed shell bonding interaction in cyclopropane derivatives: {EDA-NOCV} analyses", journal = j-J-COMPUT-CHEM, volume = "44", number = "28", pages = "2184--2211", day = "30", month = oct, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27190", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:26 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 August 2023", } @Article{Cehic:2023:RHA, author = "Mirsada {\'C}ehi{\'c} and Ivana Niksi{\'c}-Franji{\'c}", title = "Reactions of a hydrogen atom with haloacetates in aqueous solutions: Computational evidence for proton-coupled electron transfer and competing mechanisms", journal = j-J-COMPUT-CHEM, volume = "44", number = "28", pages = "2212--2222", day = "30", month = oct, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27191", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:26 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Tian:2023:PPA, author = "Hao Tian and Sian Xiao and Xi Jiang and Peng Tao", title = "\pkg{PASSerRank}: Prediction of allosteric sites with learning to rank", journal = j-J-COMPUT-CHEM, volume = "44", number = "28", pages = "2223--2229", day = "30", month = oct, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27193", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:26 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 August 2023", } @Article{Chen:2023:PPM, author = "Guang Chen", title = "{4polyGraft 1.0}: a program for molecular structure and topology generation of polymer-grafted hybrid nanostructures", journal = j-J-COMPUT-CHEM, volume = "44", number = "28", pages = "2230--2239", day = "30", month = oct, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27206", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:26 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Anonymous:2023:IIbc, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "29", pages = "2241--2245", day = "5", month = nov, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26923", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:26 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Beal:2023:PAG, author = "Roiney Beal and Danillo Valverde and Paulo F. B. Gon{\c{c}}alvez and Antonio Carlos Borin", title = "Photophysics of $^{tz}${Adenine} and $^{tz}${Guanine} fluorescent nucleobases embedded into {DNA} and {RNA}", journal = j-J-COMPUT-CHEM, volume = "44", number = "29", pages = "2246--2255", day = "5", month = nov, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27194", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:26 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Monteiro-de-Castro:2023:HAS, author = "Gabriel Monteiro-de-Castro and Itamar {Borges, Jr.}", title = "A {Hammett}'s analysis of the substituent effect in functionalized diketopyrrolopyrrole ({DPP}) systems: Optoelectronic properties and intramolecular charge transfer effects", journal = j-J-COMPUT-CHEM, volume = "44", number = "29", pages = "2256--2273", day = "5", month = nov, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27195", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:26 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Bode:2023:MDS, author = "Jan Bode and Gabriele Raabe", title = "Molecular dynamics studies of the solubility behavior of carbon dioxide {(CO$_2$)}, difluoromethane (R-32), 1-chloro-3,3,3-trifluoropropene {(R-1233zd(E))} and 2,3,3,3-tetrafluoro-1-propene (R-1234yf) in pentaerythritol tetra(2-ethylhexanoate) ({PEB8}), pentaerythritol tetrabutyrate ({PEC4}) and pentaerythritol tetraoctanoate ({PEC8})", journal = j-J-COMPUT-CHEM, volume = "44", number = "29", pages = "2274--2283", day = "5", month = nov, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27196", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:26 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Xu:2023:GPE, author = "Yu-Sheng Xu and Dong Die and Ben-Xia Zheng", title = "Growth pattern and electronic and magnetic properties of {Cr}-doped silver clusters", journal = j-J-COMPUT-CHEM, volume = "44", number = "29", pages = "2284--2293", day = "5", month = nov, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27197", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:26 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Deng:2023:AAR, author = "Qianqian Deng and Jun Zhu", title = "Adaptive $ \sigma $ aromaticity in the rhenacyclopropene rings", journal = j-J-COMPUT-CHEM, volume = "44", number = "29", pages = "2294--2301", day = "5", month = nov, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27192", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:26 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Anonymous:2023:IIbd, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "30", pages = "2303--2307", day = "15", month = nov, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26924", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:27 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Briccolani-Bandini:2023:CVS, author = "Lorenzo Briccolani-Bandini and Eric Br{\'e}mond and Marco Pagliai and Gianni Cardini and Ilaria Ciofini and Carlo Adamo", title = "Concerted versus stepwise proton transfer reactions in the [2, 2'-bipyridyl]-3-3'-diol molecule: a static and dynamic ab-initio investigation", journal = j-J-COMPUT-CHEM, volume = "44", number = "30", pages = "2308--2318", day = "15", month = nov, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27198", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:27 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Putro:2023:QMA, author = "Permono Adi Putro and Aditya Wibawa Sakti and Faozan Ahmad and Hiromi Nakai and Husin Alatas", title = "Quantum mechanical assessment on the optical properties of capsanthin conformers", journal = j-J-COMPUT-CHEM, volume = "44", number = "30", pages = "2319--2331", day = "15", month = nov, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27199", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:27 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 August 2023", } @Article{Park:2023:ACS, author = "Jimin Park and InSuk Joung and Keehyoung Joo and Jooyoung Lee", title = "Application of conformational space annealing to the protein structure modeling using cryo-{EM} maps", journal = j-J-COMPUT-CHEM, volume = "44", number = "30", pages = "2332--2346", day = "15", month = nov, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27200", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:27 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Ke:2023:CCN, author = "Zhipeng Ke and Jingwei Weng and Xin Xu", title = "Calculating {$^{13}$C} {NMR} chemical shifts of large molecules using the {eXtended} {ONIOM} method at high accuracy with a low cost", journal = j-J-COMPUT-CHEM, volume = "44", number = "30", pages = "2347--2357", day = "15", month = nov, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27201", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:27 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Lopez-Sosa:2023:CCQ, author = "L. L{\'o}pez-Sosa and P. Calaminici and A. M. K{\"o}ster", title = "{Cartesian} constraints in {QM\slash MM} optimizations", journal = j-J-COMPUT-CHEM, volume = "44", number = "30", pages = "2358--2368", day = "15", month = nov, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27202", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:27 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 August 2023", } @Article{Anonymous:2023:IIbe, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "31", pages = "2369--2373", day = "5", month = dec, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26925", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:27 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Ugandi:2023:CBH, author = "Mihkel Ugandi and Michael Roemelt", title = "A configuration-based heatbath-{CI} for spin-adapted multireference electronic structure calculations with large active spaces", journal = j-J-COMPUT-CHEM, volume = "44", number = "31", pages = "2374--2390", day = "5", month = dec, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27203", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:27 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Hasebe:2023:TOD, author = "Masatoshi Hasebe and Takuro Tsutsumi and Tetsuya Taketsugu and Takao Tsuneda", title = "Total and orbital density-based analyses of molecules revealing long-range interaction regions", journal = j-J-COMPUT-CHEM, volume = "44", number = "31", pages = "2391--2403", day = "5", month = dec, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27204", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:27 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Capar:2023:WOL, author = "M. Ilk Capar and A. Cetin and A. V. Zakharov", title = "Water\slash organic liquid interface properties with amine, carboxyl, thiol, and methyl terminal groups as seen from {MD} simulations", journal = j-J-COMPUT-CHEM, volume = "44", number = "31", pages = "2404--2413", day = "5", month = dec, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27205", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:27 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Ozuguzel:2023:RRS, author = "Umut Ozuguzel and Adelia J. A. Aquino and Reed Nieman and Shelley D. Minteer and Carol Korzeniewski", title = "Resonance {Raman} spectra and excited state properties of methyl viologen and its radical cation from time-dependent density functional theory", journal = j-J-COMPUT-CHEM, volume = "44", number = "31", pages = "2414--2423", day = "5", month = dec, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27207", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:27 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Borges:2023:CAC, author = "Itamar Borges Jr and Roberta M. P. O. Guimar{\~a}es and Gabriel Monteiro-de-Castro and Nath{\'a}lia M. P. Rosa and Reed Nieman and Hans Lischka and Adelia J. A. Aquino", title = "A comprehensive analysis of charge transfer effects on donor-pyrene (bridge)-acceptor systems using different substituents", journal = j-J-COMPUT-CHEM, volume = "44", number = "31", pages = "2424--2436", day = "5", month = dec, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27208", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:27 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 August 2023", } @Article{Anonymous:2023:IIbf, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "44", number = "32", pages = "2437--2441", day = "15", month = dec, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.26926", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:28 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Al-Qaisi:2023:SMO, author = "Samah Al-Qaisi and Habib Rached and Tahani A. Alrebdi and S. Bouzgarrou and Debidatta Behera and Sanat Kumar Mukherjee and Mohamed Khuili and Mohamed Adam and Ajay Singh Verma and Mohammed Ezzeldien", title = "Study of mechanical, optical, and thermoelectric characteristics of {Ba$_2$XMoO$_6$} ({X} = {Zn}, {Cd}) double perovskite for energy harvesting", journal = j-J-COMPUT-CHEM, volume = "44", number = "32", pages = "2442--2452", day = "15", month = dec, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27209", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:28 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Sagatova:2023:CSP, author = "Dinara N. Sagatova and Pavel N. Gavryushkin and Nursultan E. Sagatov and Maksim V. Banaev", title = "Crystal structures and {{\em P--T\/}} phase diagrams of {SrC O} and {BaC O}", journal = j-J-COMPUT-CHEM, volume = "44", number = "32", pages = "2453--2460", day = "15", month = dec, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27210", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:28 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Haasler:2023:TCT, author = "Matthias Haasler and Toni M. Maier and Martin Kaupp", title = "Toward a correct treatment of core properties with local hybrid functionals", journal = j-J-COMPUT-CHEM, volume = "44", number = "32", pages = "2461--2477", day = "15", month = dec, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27211", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:28 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 August 2023", } @Article{Gusmao:2023:RAG, author = "Eriosvaldo Florentino Gusm{\~a}o and Roberto Luiz Andrade Haiduke", title = "Relativistic adapted {Gaussian} basis sets free of variational prolapse of small and medium size for cesium through radon", journal = j-J-COMPUT-CHEM, volume = "44", number = "32", pages = "2478--2485", day = "15", month = dec, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27212", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:28 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Kour:2023:DMC, author = "Manjinder Kour and Attila Taborosi and Eric S. Boyd and Robert K. Szilagyi", title = "Development of molecular cluster models to probe pyrite surface reactivity", journal = j-J-COMPUT-CHEM, volume = "44", number = "32", pages = "2486--2500", day = "15", month = dec, year = "2023", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27213", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:28 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Chauhan:2024:FC, author = "Shweta Singh Chauhan and Anshika Gupta and Aashna Srivastava and Ramakrishnan Parthasarathi", title = "Front Cover", journal = j-J-COMPUT-CHEM, volume = "45", number = "1", pages = "C1", day = "5", month = jan, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27255", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:28 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 November 2023", } @Article{Anonymous:2024:IIa, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "45", number = "1", pages = "1--5", day = "5", month = jan, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27134", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:28 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 November 2023", } @Article{Baez-Grez:2024:ASB, author = "Rodrigo B{\'a}ez-Grez and Ricardo Pino-Rios", title = "On the aromaticity and stability of benzynes in the ground and lowest-lying triplet excited states", journal = j-J-COMPUT-CHEM, volume = "45", number = "1", pages = "6--12", day = "5", month = jan, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27214", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:28 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 September 2023", } @Article{Chauhan:2024:DTI, author = "Shweta Singh Chauhan and Anshika Gupta and Aashna Srivastava and Ramakrishnan Parthasarathi", title = "Discovering targeted inhibitors for \bioname{Escherichia coli} efflux pump fusion proteins using computational and structure-guided approaches", journal = j-J-COMPUT-CHEM, volume = "45", number = "1", pages = "13--24", day = "5", month = jan, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27215", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:28 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Satyam:2024:CIE, author = "Jagdish Kumar Satyam and Sapan Mohan Saini", title = "Comprehensive investigation of electronic structure, phonon spectrum and thermoelectric performance of {LuMSb} ({M} = {Ni}, {Pd}, {Pt}) half {Heusler} compounds from first principles", journal = j-J-COMPUT-CHEM, volume = "45", number = "1", pages = "25--34", day = "5", month = jan, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27216", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:28 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 August 2023", } @Article{Borba:2024:ABS, author = "Jo{\~a}o Ricardo Bueno de Morais Borba and Leonardo Pereira de Ara{\'u}jo and Marcia Paranho Veloso and Nelson Jos{\'e} Freitas da Silveira", title = "Applying the bioisosterism strategy to obtain lead compounds against {SARS-CoV-2} cysteine proteases: an in-silico approach", journal = j-J-COMPUT-CHEM, volume = "45", number = "1", pages = "35--46", day = "5", month = jan, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27217", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:28 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Balius:2024:DIH, author = "Trent E. Balius and Y. Stanley Tan and Mayukh Chakrabarti", title = "{DOCK 6}: Incorporating hierarchical traversal through precomputed ligand conformations to enable large-scale docking", journal = j-J-COMPUT-CHEM, volume = "45", number = "1", pages = "47--63", day = "5", month = jan, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27218", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:28 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 September 2023", } @Article{Anonymous:2024:IIb, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "45", number = "2", pages = "65--69", day = "15", month = jan, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27135", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:29 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Sachin:2024:EPO, author = "Aditya Ramesh Sachin and Gopinadhanpillai Gopakumar and Cherukuri Venkata Siva Brahmananda Rao and Sivaraman Nagarajan", title = "Exploring phosphoryl oxygen basicity in {U(VI)} complexation: a comparative study from trialkyl phosphate to phosphine oxide", journal = j-J-COMPUT-CHEM, volume = "45", number = "2", pages = "70--82", day = "15", month = jan, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27219", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:29 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Egorov:2024:AIP, author = "Oleg Egorov and Micha{\"e}l Rey and Dominika Viglaska and Andrei V. Nikitin", title = "Accurate ab initio potential energy surface, rovibrational energy levels and resonance interactions of triplet ($^3${B}$_1$) methylene", journal = j-J-COMPUT-CHEM, volume = "45", number = "2", pages = "83--100", day = "15", month = jan, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27220", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:29 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Korotenko:2024:SOC, author = "Vasilii Korotenko and Hendrik Zipse", title = "The stability of oxygen-centered radicals and its response to hydrogen bonding interactions", journal = j-J-COMPUT-CHEM, volume = "45", number = "2", pages = "101--114", day = "15", month = jan, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27221", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:29 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 September 2023", } @Article{Novotny:2024:TAM, author = "Michal Novotn{\'y} and Mat{\'u}s Dubeck{\'y} and Frantisek Karlick{\'y}", title = "Toward accurate modeling of structure and energetics of bulk hexagonal boron nitride", journal = j-J-COMPUT-CHEM, volume = "45", number = "2", pages = "115--121", day = "15", month = jan, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27222", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:29 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 September 2023", } @Article{Buchhorn:2024:APF, author = "Moritz Buchhorn and Vera Krewald", title = "{AOMadillo}: a program for fitting angular overlap model parameters", journal = j-J-COMPUT-CHEM, volume = "45", number = "2", pages = "122--134", day = "15", month = jan, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27224", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:29 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Anonymous:2024:IIc, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "45", number = "3", pages = "135--139", day = "30", month = jan, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27136", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:29 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Mo:2024:IIB, author = "Otilia M{\'o} and Al Mokhtar Lamsabhi and Jean-Claude Guillemin and Manuel Y{\'a}{\~n}ez", title = "Ionization, intrinsic basicity, and intrinsic acidity of unsaturated diols of astrochemical interest: 1,1- and 1,2-ethenediol: a theoretical survey", journal = j-J-COMPUT-CHEM, volume = "45", number = "3", pages = "140--149", day = "30", month = jan, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27223", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:29 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Mi:2024:RMC, author = "Xiao Peng Mi and Hui Lu and Tianlv Xu and Herbert Fr{\"u}chtl and Tanja van Mourik and Martin J. Paterson and Steven R. Kirk and Samantha Jenkins", title = "Response of the mechanical and chiral character of ethane to ultra-fast laser pulses", journal = j-J-COMPUT-CHEM, volume = "45", number = "3", pages = "150--158", day = "30", month = jan, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27225", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:29 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Liu:2024:BBC, author = "Lina Liu and Zhihong Wei and Qiang Chen and Chaoren Shen and Tonghao Shen and Xinxin Tian and Si-Dian Li", title = "Benchmarking boron cluster calculations: Establishing reliable geometrical and energetic references for {B$_n$} ($n$ = 1--4)", journal = j-J-COMPUT-CHEM, volume = "45", number = "3", pages = "159--169", day = "30", month = jan, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27226", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:29 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Petrova:2024:IML, author = "Vlada V. Petrova and Anton V. Domnin and Yuri B. Porozov and Pavel O. Kuliaev and Yaroslav V. Solovev", title = "Implementation of machine learning protocols to predict the hydrolysis reaction properties of organophosphorus substrates using descriptors of electron density topology", journal = j-J-COMPUT-CHEM, volume = "45", number = "3", pages = "170--182", day = "30", month = jan, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27227", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:29 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Hirao:2024:VDS, author = "Kimihiko Hirao and Takahito Nakajima and Bun Chan and Ho-Jin Lee", title = "The verification of delta {SCF} and {Slater}'s transition state theory for the calculation of core ionization energy", journal = j-J-COMPUT-CHEM, volume = "45", number = "3", pages = "183--192", day = "30", month = jan, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27228", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:29 MDT 2024", bibsource = "https://www.math.utah.edu/pub/bibnet/authors/s/slater-john-clarke.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 = "14 September 2023", } @Article{Anonymous:2024:IId, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "45", number = "4", pages = "193--196", day = "5", month = feb, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27137", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:30 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Orekhov:2024:CCD, author = "M. A. Orekhov", title = "Correcting charge distribution in reduced {Li}-molecule pair for computational screening of battery solvents", journal = j-J-COMPUT-CHEM, volume = "45", number = "4", pages = "197--203", day = "5", month = feb, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27229", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:30 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Manna:2024:IDC, author = "Debashree Manna and Rabindranath Lo and Vijay Madhav Miriyala and Dana Nachtigallov{\'a} and Zdenek Tr{\'a}vn{\'\i}cek and Pavel Hobza", title = "Impact of dielectric constant of solvent on the formation of transition metal-ammine complexes", journal = j-J-COMPUT-CHEM, volume = "45", number = "4", pages = "204--209", day = "5", month = feb, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27230", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:30 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 September 2023", } @Article{Crisci:2024:TUT, author = "Luigi Crisci and Federico Coppola and Alessio Petrone and Nadia Rega", title = "Tuning ultrafast time-evolution of photo-induced charge-transfer states: a real-time electronic dynamics study in substituted indenotetracene derivatives", journal = j-J-COMPUT-CHEM, volume = "45", number = "4", pages = "210--221", day = "5", month = feb, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27231", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:30 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 September 2023", } @Article{Irimia:2024:SCF, author = "Marinela Irimia and Jian Wang", title = "Self-consistent field method for open-shell systems within the density-matrix functional theory", journal = j-J-COMPUT-CHEM, volume = "45", number = "4", pages = "222--229", day = "5", month = feb, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27232", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:30 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Anonymous:2024:CTE, author = "Anonymous", title = "Correction to ``{Terminal} end-on coordination of dinitrogen vs. isoelectronic {CO}: a comparison using the charge displacement analysis''", journal = j-J-COMPUT-CHEM, volume = "45", number = "4", pages = "230--232", day = "5", month = feb, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27241", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:30 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib", note = "See \cite{Schmitt:2023:TEC}.", 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 2023", } @Article{Anonymous:2024:IIe, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "45", number = "5", pages = "233--237", day = "15", month = feb, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27138", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:30 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Wang:2024:MCA, author = "Jie Wang and Gui-Chang Wang", title = "Mechanisms of {CH$_4$} activation over oxygen-preadsorbed transition metals by {ReaxFF} and {AIMD} simulations", journal = j-J-COMPUT-CHEM, volume = "45", number = "5", pages = "238--246", day = "15", month = feb, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27233", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:30 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 September 2023", } @Article{Sk:2024:MDH, author = "Md Fulbabu Sk and Sunanda Samanta and Sayan Poddar and Parimal Kar", title = "Microsecond dynamics of {H10N7} influenza neuraminidase reveals the plasticity of loop regions and drug resistance due to the {R292K} mutation", journal = j-J-COMPUT-CHEM, volume = "45", number = "5", pages = "247--263", day = "15", month = feb, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27234", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:30 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Lopez-Carballeira:2024:HTS, author = "Diego L{\'o}pez-Carballeira and Tom{\'a}s Polcar", title = "High throughput selection of organic cathode materials", journal = j-J-COMPUT-CHEM, volume = "45", number = "5", pages = "264--273", day = "15", month = feb, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27236", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:30 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Ahirwar:2024:HBE, author = "Mini Bharati Ahirwar and Subodh S. Khire and Shridhar R. Gadre and Milind M. Deshmukh", title = "Hydrogen bond energy estimation ({H-BEE}) in large molecular clusters: a {Python} program for quantum chemical investigations", journal = j-J-COMPUT-CHEM, volume = "45", number = "5", pages = "274--283", day = "15", month = feb, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27237", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:30 MDT 2024", 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 October 2023", } @Article{Boutiddar:2024:IMC, author = "Rachid Boutiddar and Khalid Abbiche and Moulay Driss Mellaoui and Abdallah Imjjad and Mustapha Alahiane and Youssef Ait Albrimi and Khadija Marakchi and Muneerah Mogren Al-Mogren and Abdellatif {El Hammadi} and Majdi Hochlaf", title = "Insights into the mechanism of $ [3 + 2] $ cycloaddition reactions between {$N$}-benzyl fluoro nitrone and maleimides, its selectivity and solvent effects", journal = j-J-COMPUT-CHEM, volume = "45", number = "5", pages = "284--299", day = "15", month = feb, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27235", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:30 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Anonymous:2024:IIf, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "45", number = "6", pages = "301--305", day = "5", month = mar, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27139", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:30 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Ullah:2024:BEL, author = "Sheik Ahmed Ullah and Xin Yang and Ben Jones and Shan Zhao and Weihua Geng and Guo-Wei Wei", title = "Bridging {Eulerian} and {Lagrangian} {Poisson--Boltzmann} solvers by {ESES}", journal = j-J-COMPUT-CHEM, volume = "45", number = "6", pages = "306--320", day = "5", month = mar, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27239", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:30 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Wang:2024:PPP, author = "Shuai Wang and ChiYung Yam and Shuguang Chen and LiHong Hu and Liping Li and Faan-Fung Hung and Jiaqi Fan and Chi-Ming Che and GuanHua Chen", title = "Predictions of photophysical properties of phosphorescent {platinum(II)} complexes based on ensemble machine learning approach", journal = j-J-COMPUT-CHEM, volume = "45", number = "6", pages = "321--330", day = "5", month = mar, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27238", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:30 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 October 2023", } @Article{Sun:2024:SMC, author = "ChenFei Sun and Qing Liu and Lingpeng Meng and Xiaoyan Li", title = "Small molecules ({CO$_2$}, $i${PrNCO}, and $i${PrNCN} $i${Pr)} activation by the metallomimetics ($ \mu $-Hydrido) diborane anion: a {DFT} investigation on mechanism and chemoselectivity controlling", journal = j-J-COMPUT-CHEM, volume = "45", number = "6", pages = "331--340", day = "5", month = mar, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27240", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:30 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Sakai:2024:LOT, author = "Motoji Sakai and Mitsunori Kaneshige and Koji Yasuda", title = "Learning organo-transition metal catalyzed reactions by graph neural networks", journal = j-J-COMPUT-CHEM, volume = "45", number = "6", pages = "341--351", day = "5", month = mar, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27243", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:30 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Edholm:2024:PEA, author = "Freya Edholm and Aditya Nandy and Clorice R. Reinhardt and David W. Kastner and Heather J. Kulik", title = "{Protein3D}: Enabling analysis and extraction of metal-containing sites from the {Protein Data Bank} with {molSimplify}", journal = j-J-COMPUT-CHEM, volume = "45", number = "6", pages = "352--361", day = "5", month = mar, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27242", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:30 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Anonymous:2024:IIg, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "45", number = "7", pages = "363--367", day = "15", month = mar, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27140", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:31 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Oestereich:2024:DED, author = "Toni Oestereich and Ralf Tonner-Zech and Julia Westermayr", title = "Decoding energy decomposition analysis: Machine-learned Insights on the impact of the density functional on the bonding analysis", journal = j-J-COMPUT-CHEM, volume = "45", number = "7", pages = "368--376", day = "15", month = mar, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27244", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:31 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Bouchouireb:2024:DCC, author = "Zakaria Bouchouireb and Steeve H. Thany and Jean-Yves {Le Questel}", title = "Development of {CHARMM} compatible force field parameters and molecular dynamics simulations for the pesticide flupyradifurone", journal = j-J-COMPUT-CHEM, volume = "45", number = "7", pages = "377--391", day = "15", month = mar, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27245", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:31 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Liza:2024:ISC, author = "Nishattasnim Liza and Daniel J. Coe and Yuhui Lu and Enrique P. Blair", title = "{{\em Ab initio\/}} studies of counterion effects in molecular quantum-dot cellular automata", journal = j-J-COMPUT-CHEM, volume = "45", number = "7", pages = "392--404", day = "15", month = mar, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27247", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:31 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Dunning:2024:ESL, author = "Thom H. Dunning Jr and Lu T. Xu", title = "Electronic structure of {Li$_{1, 2, 3}^{+, 0, -}$} and nature of the bonding in {Li$_{2, 3}^{+, 0, -}$}", journal = j-J-COMPUT-CHEM, volume = "45", number = "7", pages = "405--418", day = "15", month = mar, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27246", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:31 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Plett:2024:CEB, author = "Christoph Plett and Stefan Grimme and Andreas Hansen", title = "Conformational energies of biomolecules in solution: Extending the {MPCONF196} benchmark with explicit water molecules", journal = j-J-COMPUT-CHEM, volume = "45", number = "7", pages = "419--429", day = "15", month = mar, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27248", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:31 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Anonymous:2024:IIh, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "45", number = "8", pages = "431--435", day = "30", month = mar, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27141", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:31 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Wang:2024:PEM, author = "Jing Wang and Sheng Chen and Qianmu Yuan and Jianwen Chen and Danping Li and Lei Wang and Yuedong Yang", title = "Predicting the effects of mutations on protein solubility using graph convolution network and protein language model representation", journal = j-J-COMPUT-CHEM, volume = "45", number = "8", pages = "436--445", day = "30", month = mar, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27249", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:31 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 November 2023", } @Article{Wang:2024:DSS, author = "Kai Wang and Ying Zhang and Chaoyong Wang and Jun Zhao and Le Liu and Jiaye Chen and Yarui Wang", title = "Discovery of a series of silicon-based ferrimagnets in {CrMnSi$_n$} ($n$ = 4--20) clusters", journal = j-J-COMPUT-CHEM, volume = "45", number = "8", pages = "446--453", day = "30", month = mar, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27250", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:31 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Liu:2024:EFM, author = "Xunshan Liu and Zhen Liang and Zhetong Jin and Xu Zhang and Chengshuo Shen", title = "Enantiomerization of five-membered-heterocycle-embedded helicenes: a {DFT} study", journal = j-J-COMPUT-CHEM, volume = "45", number = "8", pages = "454--460", day = "30", month = mar, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27252", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:31 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Krishnapriya:2024:UPB, author = "Vilakkathala U. Krishnapriya and Cherumuttathu H. Suresh", title = "Unraveling pnicogen bonding cooperativity: Insights from molecular electrostatic potential analysis", journal = j-J-COMPUT-CHEM, volume = "45", number = "8", pages = "461--475", day = "30", month = mar, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27256", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:31 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Silva:2024:PFI, author = "Albert J. F. W. H. de S. Silva and Gessenildo P. Rodrigues and Elizete Ventura and Silmar A. do Monte", title = "Photodissociation and formation of an ion-pair in {CH$_2$ FCl} ({HCFC-31})", journal = j-J-COMPUT-CHEM, volume = "45", number = "8", pages = "476--486", day = "30", month = mar, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27257", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:31 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Xu:2024:QLM, author = "Wenjun Xu and Yanling Zhao and Jialu Chen and Zhongyu Wan and Dadong Yan and Xinghua Zhang and Ruiqin Zhang", title = "A {Q}-learning method based on coarse-to-fine potential energy surface for locating transition state and reaction pathway", journal = j-J-COMPUT-CHEM, volume = "45", number = "8", pages = "487--497", day = "30", month = mar, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27259", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:31 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Yu:2024:SSD, author = "Isseki Yu and Takaharu Mori and Daisuke Matsuoka and Donatas Surblys and Yuji Sugita", title = "{SPANA}: Spatial decomposition analysis for cellular-scale molecular dynamics simulations", journal = j-J-COMPUT-CHEM, volume = "45", number = "8", pages = "498--505", day = "30", month = mar, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27260", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:31 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Wada:2024:FC, author = "Satoi Wada and Takuro Tsutsumi and Kenichiro Saita and Tetsuya Taketsugu", title = "Front Cover", journal = j-J-COMPUT-CHEM, volume = "45", number = "9", pages = "C1", day = "5", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27330", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:32 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Anonymous:2024:IIi, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "45", number = "9", pages = "507--511", day = "5", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27142", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:32 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Park:2024:SCG, author = "Soohyung Park and Amy Rice and Wonpil Im and Richard W. Pastor", title = "Spontaneous curvature generation by peptides in asymmetric bilayers", journal = j-J-COMPUT-CHEM, volume = "45", number = "9", pages = "512--522", day = "5", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27261", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:32 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 November 2023", } @Article{Inoue:2024:GFW, author = "Nobuki Inoue and Yoshihiro Watanabe and Haruyuki Nakano", title = "Generalized {Foldy--Wouthuysen} transformation for relativistic two-component methods: Systematic analysis of two-component {Hamiltonians}", journal = j-J-COMPUT-CHEM, volume = "45", number = "9", pages = "523--535", day = "5", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27251", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:32 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Yashmin:2024:NGD, author = "Farnaz Yashmin and Rohan Sharma and Lakhya J. Mazumder and Pankaz K. Sharma", title = "Noble gas dative bonding with coinage metal carbene complexes: a theoretical study", journal = j-J-COMPUT-CHEM, volume = "45", number = "9", pages = "536--545", day = "5", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27253", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:32 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Vijay:2024:NSB, author = "Sudarshan Vijay and Hendrik H. Heenen and Aayush R. Singh and Karen Chan and Johannes Voss", title = "Number of sites-based solver for determining coverages from steady-state mean-field micro-kinetic models", journal = j-J-COMPUT-CHEM, volume = "45", number = "9", pages = "546--551", day = "5", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27263", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:32 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 November 2023", } @Article{Wada:2024:IMD, author = "Satoi Wada and Takuro Tsutsumi and Kenichiro Saita and Tetsuya Taketsugu", title = "Ab initio molecular dynamics study of intersystem crossing dynamics for {MH$_2$} ({M} = {Si}, {Ge}, {Sn}, {Pb}) on spin-pure and spin-mixed potential energy surfaces", journal = j-J-COMPUT-CHEM, volume = "45", number = "9", pages = "552--562", day = "5", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27271", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:32 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 November 2023", } @Article{Jendoubi:2024:DMS, author = "Abir Jendoubi and Youssef Arfaoui and J{\'e}r{\^o}me Palaudoux and Muneerah Mogren Al-Mogren and Majdi Hochlaf", title = "{DFT} mechanistic study of the chemical fixation of {CO$_2$} by aziridine derivatives", journal = j-J-COMPUT-CHEM, volume = "45", number = "9", pages = "563--573", day = "5", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27270", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:32 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Freindorf:2024:IHB, author = "Marek Freindorf and Juliana J. Antonio and Elfi Kraka", title = "Iron-histidine bonding in bishistidyl hemoproteins --- a local vibrational mode study", journal = j-J-COMPUT-CHEM, volume = "45", number = "9", pages = "574--588", day = "5", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27267", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:32 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Anonymous:2024:IIj, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "45", number = "10", pages = "589--594", day = "15", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27143", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:33 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Lopez-Sosa:2024:CRW, author = "L. L{\'o}pez-Sosa and P. Calaminici", title = "Cycloaddition reactions via ``{\em on water\/}'' protocol reactions: a density functional theory study", journal = j-J-COMPUT-CHEM, volume = "45", number = "10", pages = "595--609", day = "15", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27268", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:33 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Bai:2024:MSN, author = "Yuna Bai and Anmei Xian and Xing Yang and Ming Zhou and Xuefei Zhao and Lili Zhao", title = "Mechanistic study of the {Ni}-catalyzed hydroalkylation of 1,3-dienes: The origins of regio- and enantioselectivities and a further rational design", journal = j-J-COMPUT-CHEM, volume = "45", number = "10", pages = "610--621", day = "15", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27277", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:33 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Khan:2024:CIP, author = "Muhammad Sanwal Khan and Nasir Maha and Maira Riaz and Tahira Yasmin and Ahmad Irfan and Muhammad Asim Raza Basra", title = "Computational investigation of pyrazinamide drugs and its transition metal complexes using a {DFT} approach", journal = j-J-COMPUT-CHEM, volume = "45", number = "10", pages = "622--632", day = "15", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27273", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:33 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Roe:2024:MPG, author = "Daniel R. Roe and Bernard R. Brooks", title = "{MPI}-parallelization of the grid inhomogeneous solvation theory calculation", journal = j-J-COMPUT-CHEM, volume = "45", number = "10", pages = "633--637", day = "15", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27278", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:33 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Pan:2024:TML, author = "Xiaoliang Pan and Ryan Snyder and Jia-Ning Wang and Chance Lander and Carly Wickizer and Richard Van and Andrew Chesney and Yuanfei Xue and Yuezhi Mao and Ye Mei and Jingzhi Pu and Yihan Shao", title = "Training machine learning potentials for reactive systems: a {Colab} tutorial on basic models", journal = j-J-COMPUT-CHEM, volume = "45", number = "10", pages = "638--647", day = "15", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27269", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:33 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Zeng:2024:SSE, author = "Jie Zeng and Feiying You and Jun Zhu", title = "Screening seven-electron boron-centered radicals for dinitrogen activation", journal = j-J-COMPUT-CHEM, volume = "45", number = "10", pages = "648--654", day = "15", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27281", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:33 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Ariyarathna:2024:GEE, author = "Isuru R. Ariyarathna", title = "Ground and excited electronic structures of electride and alkalide units: The cases of {Metal-Tren}, {-Azacryptand}, and {-TriPip222} complexes", journal = j-J-COMPUT-CHEM, volume = "45", number = "10", pages = "655--662", day = "15", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27265", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:33 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Dabbish:2024:ICM, author = "Eslam Dabbish and Stefano Scoditti and Mohammed N. I. Shehata and Ida Ritacco and Mahmoud A. A. Ibrahim and Tamer Shoeib and Emilia Sicilia", title = "Insights on cyclophosphamide metabolism and anticancer mechanism of action: a computational study", journal = j-J-COMPUT-CHEM, volume = "45", number = "10", pages = "663--670", day = "15", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27280", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:33 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Kim:2024:TSB, author = "Hyunsik Kim and Jorge A. Morales", title = "Testing standard basis sets for direct ionizations: {H$^+$ + H} at {$ E_{\rm Lab} = 0.1$}--100 {keV}", journal = j-J-COMPUT-CHEM, volume = "45", number = "10", pages = "671--682", day = "15", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27272", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:33 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Pascale:2024:BGJ, author = "F. Pascale and S. Gueddida and K. Doll and R. Dovesi", title = "Band gap, {Jahn--Teller} deformation, octahedra rotation in transition metal perovskites {LaTiO}", journal = j-J-COMPUT-CHEM, volume = "45", number = "10", pages = "683--694", day = "15", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27274", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:33 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Anonymous:2024:IIk, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "45", number = "11", pages = "695--700", day = "30", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27144", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:33 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Mrovec:2024:HDP, author = "Martin Mrovec and Peter M. W. Gill", title = "How delocalized are the polyacenes?", journal = j-J-COMPUT-CHEM, volume = "45", number = "11", pages = "701--709", day = "30", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27258", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:33 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Kirschbaum:2024:GES, author = "Thorren Kirschbaum and Xiangfei Wang and Annika Bande", title = "Ground and excited state charge transfer at aqueous nanodiamonds", journal = j-J-COMPUT-CHEM, volume = "45", number = "11", pages = "710--718", day = "30", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27279", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:33 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Si:2024:SSC, author = "Pradip Si and Ajay Jayanth and Oliviero Andreussi", title = "Soft-sphere continuum solvation models for nonaqueous solvents", journal = j-J-COMPUT-CHEM, volume = "45", number = "11", pages = "719--737", day = "30", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27254", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:33 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 December 2023", } @Article{Yoshidome:2024:FDI, author = "Takashi Yoshidome", title = "Four-dimensional imaging for cryo-electron microscopy experiments using molecular simulations and manifold learning", journal = j-J-COMPUT-CHEM, volume = "45", number = "11", pages = "738--751", day = "30", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27290", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:33 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 December 2023", } @Article{Su:2024:PAT, author = "Ruirui Su and Xue He and K. N. Houk and Qianqian Lu and Fang Liu", title = "Periselectivity and ambimodal transition states in cycloadditions of tetrachloro-$o$-benzoquinone with 6,6-dimethylfulvene", journal = j-J-COMPUT-CHEM, volume = "45", number = "11", pages = "752--760", day = "30", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27264", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:33 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Csizi:2024:APN, author = "Katja-Sophia Csizi and Markus Reiher", title = "Automated preparation of nanoscopic structures: Graph-based sequence analysis, mismatch detection, and {pH}-consistent protonation with uncertainty estimates", journal = j-J-COMPUT-CHEM, volume = "45", number = "11", pages = "761--776", day = "30", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27276", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:33 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Puzzarini:2024:IAS, author = "Cristina Puzzarini and Hexu Ye and Silvia Alessandrini", title = "Isomerism of: Accurate structural, energetic, and spectroscopic characterization", journal = j-J-COMPUT-CHEM, volume = "45", number = "11", pages = "777--786", day = "30", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27283", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:33 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Bosy:2024:CFB, author = "Micha{\l} Bosy and Matthew W. Scroggs and Timo Betcke and Erik Burman and Christopher D. Cooper", title = "Coupling finite and boundary element methods to solve the {Poisson--Boltzmann} equation for electrostatics in molecular solvation", journal = j-J-COMPUT-CHEM, volume = "45", number = "11", pages = "787--797", day = "30", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27262", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:33 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Meraz:2024:PCA, author = "Md Mostakim Meraz and Wenhong Yang and Weisheng Yang and Wen-Hua Sun", title = "Predicting the catalytic activities of transition metal ({Cr}, {Fe}, {Co}, {Ni}) complexes towards ethylene polymerization by machine learning", journal = j-J-COMPUT-CHEM, volume = "45", number = "11", pages = "798--803", day = "30", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27291", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:33 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Karnamkkott:2024:SMA, author = "Harsha S. Karnamkkott and Sujit Das and Totan Mondal and Kartik Chandra Mondal", title = "Small molecule activation by sila\slash germa boryne species", journal = j-J-COMPUT-CHEM, volume = "45", number = "11", pages = "804--819", day = "30", month = apr, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27275", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:33 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Sarangi:2024:FC, author = "Ronit Sarangi and Kaushik D. Nanda and Anna I. Krylov", title = "Front Cover", journal = j-J-COMPUT-CHEM, volume = "45", number = "12", pages = "C1", day = "5", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27362", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:34 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Anonymous:2024:IIl, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "45", number = "12", pages = "821--826", day = "5", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27145", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:34 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Venkatakrishnan:2024:SMO, author = "Padmavathy Venkatakrishnan and Artem V. Kuklin and Rahul Suresh and Vijayakumar Subramaniam", title = "Superatom molecular orbital in {C$_{80}$}", journal = j-J-COMPUT-CHEM, volume = "45", number = "12", pages = "827--833", day = "5", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27289", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:34 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib", acknowledgement = ack-nhfb, ajournal = "J. Comput. Chem.", fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "22 December 2023", } @Article{Rullan:2024:MPO, author = "Rapha{\"e}l Rullan and Pauline Colinet and Quentin Desdion and Stephan N. Steinmann and Tangui {Le Bahers}", title = "Modeling the polychromism of oxide minerals: The case of alexandrite and cordierite", journal = j-J-COMPUT-CHEM, volume = "45", number = "12", pages = "834--842", day = "5", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27288", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:34 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib", acknowledgement = ack-nhfb, ajournal = "J. Comput. Chem.", fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "26 December 2023", } @Article{Tariq:2024:DIL, author = "Saad Tariq and Ayash O Alrashdi and Areej Al Bahir and S. M. Sohail Gilani and Farida Hamioud and A. A. Mubarak and Afaq Ahmed and M. Musa Saad H.-E", title = "{DFT} insights into {LaFeO$_3$} with {Mn} substitution: a promising path to energy-efficient magneto-optical applications", journal = j-J-COMPUT-CHEM, volume = "45", number = "12", pages = "843--854", day = "5", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27286", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:34 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Zeng:2024:ALS, author = "Jin Zeng and Yue Qian", title = "Adaptive lambda schemes for efficient relative binding free energy calculation", journal = j-J-COMPUT-CHEM, volume = "45", number = "12", pages = "855--862", day = "5", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27287", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:34 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Chagas:2024:MDA, author = "Julio C. V. Chagas and Bruno D. Milanez and Vytor P. Oliveira and Max Pinheiro Jr and Luiz F. A. Ferr{\~a}o and Adelia J. A. Aquino and Hans Lischka and Francisco B. C. Machado", title = "A multi-descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: $ \pi $-Conjugation versus charge effects", journal = j-J-COMPUT-CHEM, volume = "45", number = "12", pages = "863--877", day = "5", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27296", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:34 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Sarangi:2024:TOP, author = "Ronit Sarangi and Kaushik D. Nanda and Anna I. Krylov", title = "Two- and one-photon absorption spectra of aqueous thiocyanate anion highlight the role of symmetry in the condensed phase", journal = j-J-COMPUT-CHEM, volume = "45", number = "12", pages = "878--885", day = "5", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27282", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:34 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Khelifi:2024:PAM, author = "Roumaissa Khelifi and Nadjia Latelli and Zoulikha Charifi and Christophe Morell and Henry Chermette", title = "Predicting the activity of methoxyphenol derivatives antioxidants: {II-Importance} of the nature of the solvent on the mechanism, a {DFT} study", journal = j-J-COMPUT-CHEM, volume = "45", number = "12", pages = "886--897", day = "5", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27284", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:34 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Matsuoka:2024:EED, author = "Sota Matsuoka and Kota Sakakura and Yoshinobu Akinaga and Kazuki Akisawa and Koji Okuwaki and Hideo Doi and Yuji Mochizuki", title = "Enhancement of energy decomposition analysis in fragment molecular orbital calculations", journal = j-J-COMPUT-CHEM, volume = "45", number = "12", pages = "898--902", day = "5", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27297", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:34 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2023", } @Article{Pomogaeva:2024:SSI, author = "Anna V. Pomogaeva and Anna S. Lisovenko and Alexey Y. Timoshkin", title = "Structures and stability of {I$_2$} and {ICl} complexes with pyridine: Ab initio and {DFT} study", journal = j-J-COMPUT-CHEM, volume = "45", number = "12", pages = "903--914", day = "5", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27300", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:34 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 January 2024", } @Article{Balakrishnan:2024:TIS, author = "Jothi Balakrishnan and Pavithrakumar Muthukumar and David Stephen Arputharaj and Pitchumani Violet Mary Christopher and Selvaraju Karuppannan and Senthilkumar Kittusamy", title = "Theoretical investigations of the substituent effect on the opto-electronic properties of the linearly fused napthadithiophene-based molecules", journal = j-J-COMPUT-CHEM, volume = "45", number = "12", pages = "915--929", day = "5", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27301", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:34 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Anonymous:2024:IIm, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "45", number = "13", pages = "931--936", day = "15", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27146", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:35 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 April 2024", } @Article{Rovenchak:2024:MLA, author = "Andrij Rovenchak and Maksym Druchok", title = "Machine learning-assisted search for novel coagulants: When machine learning can be efficient even if data availability is low", journal = j-J-COMPUT-CHEM, volume = "45", number = "13", pages = "937--952", day = "15", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27292", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:35 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 January 2024", } @Article{Chuntakaruk:2024:MLG, author = "Hathaichanok Chuntakaruk and Kajjana Boonpalit and Jiramet Kinchagawat and Fahsai Nakarin and Tanatorn Khotavivattana and Chanat Aonbangkhen and Yasuteru Shigeta and Kowit Hengphasatporn and Sarana Nutanong and Thanyada Rungrotmongkol and Supot Hannongbua", title = "Machine learning-guided design of potent darunavir analogs targeting {HIV-1} proteases: a computational approach for antiretroviral drug discovery", journal = j-J-COMPUT-CHEM, volume = "45", number = "13", pages = "953--968", day = "15", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27298", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:35 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 January 2024", } @Article{Ibrahim:2024:MAH, author = "Mohammad Taha I. Ibrahim and Dunia Alatoom and Tibor Furtenbacher and Attila G. Cs{\'a}sz{\'a}r and Sergei N. Yurchenko and Ala'a A. A. Azzam and Jonathan Tennyson", title = "{MARVEL} analysis of high-resolution rovibrational spectra of {C O}", journal = j-J-COMPUT-CHEM, volume = "45", number = "13", pages = "969--984", day = "15", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27266", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:35 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Tang:2024:ETH, author = "Carson L. Tang and Alexander G. Heide and Alexandra D. Heide and Gary E. Douberly and Justin M. Turney and Henry F. {Schaefer III}", title = "Exploring the {Tl} {H} potential energy surface: a comparative analysis with group 13 systems and experiment", journal = j-J-COMPUT-CHEM, volume = "45", number = "13", pages = "985--994", day = "15", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27293", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:35 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Rodriguez-Mayorga:2024:ANO, author = "M. Rodr{\'\i}guez-Mayorga and P. Besal{\'u}-Sala and {\'A}. J. P{\'e}rez-Jim{\'e}nez and J. C. Sancho-Garc{\'\i}a", title = "Application to nonlinear optical properties of the {RSX-QIDH} double-hybrid range-separated functional", journal = j-J-COMPUT-CHEM, volume = "45", number = "13", pages = "995--1001", day = "15", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27302", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:35 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Silva:2024:EQE, author = "Lucas de S. Silva and Guilherme Colherinhas and Wesley B. Cardoso", title = "Evaluating quantum entanglement generation in two-dimensional graphene systems through lithium ion interactions: a {DFT-based} study", journal = j-J-COMPUT-CHEM, volume = "45", number = "13", pages = "1002--1007", day = "15", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27303", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:35 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Lakra:2024:FPS, author = "Sangeeta Lakra and S. K. Mukherjee", title = "First principle studies on structural, elastic, electronic, optical, and thermoelectric properties of new perovskite {TlTaO$_3$}: For renewable energy applications", journal = j-J-COMPUT-CHEM, volume = "45", number = "13", pages = "1008--1016", day = "15", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27308", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:35 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Mehta:2024:SCP, author = "Nisha Mehta and Jan M. L. Martin", title = "On the sensitivity of computed partial charges toward basis set and (exchange-)correlation treatment", journal = j-J-COMPUT-CHEM, volume = "45", number = "13", pages = "1017--1032", day = "15", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27294", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:35 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Filatov:2024:UEA, author = "Michael Filatov and Vladimir Mironov and Elfi Kraka", title = "Unraveling the effect of aromaticity for the dynamics of excited states of single benzene fluorophores", journal = j-J-COMPUT-CHEM, volume = "45", number = "13", pages = "1033--1045", day = "15", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27304", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:35 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Shitov:2024:MIN, author = "Daniil A. Shitov and Danil V. Krutin and Elena Yu. Tupikina", title = "Mutual influence of non-covalent interactions formed by imidazole: a systematic quantum-chemical study", journal = j-J-COMPUT-CHEM, volume = "45", number = "13", pages = "1046--1060", day = "15", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27309", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:35 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Achazi:2024:FC, author = "Andreas J. Achazi and Xhesilda Fataj and Philip Rohland and Martin D. Hager and Ulrich S. Schubert and Doreen Mollenhauer", title = "Front Cover", journal = j-J-COMPUT-CHEM, volume = "45", number = "14", pages = "C1", day = "30", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27364", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:35 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Anonymous:2024:IIn, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "45", number = "14", pages = "1061--1066", day = "30", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27147", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:35 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Pascale:2024:JTD, author = "F. Pascale and P. D'Arco and S. Leb{\`e}gue and R. Dovesi", title = "{Jahn--Teller} distortion, octahedra rotations and orbital ordering in perovskites: {KScF} as a model system", journal = j-J-COMPUT-CHEM, volume = "45", number = "14", pages = "1067--1077", day = "30", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27306", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:35 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 January 2024", } @Article{Alag:2024:IIE, author = "Ahmed Shaalan Alag and P{\'e}ter G. Szalay and Attila Tajti", title = "Ab initio investigation of excited state charge transfer pathways in differently capped bithiophene cages", journal = j-J-COMPUT-CHEM, volume = "45", number = "14", pages = "1078--1086", day = "30", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27307", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:35 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Zhang:2024:AMP, author = "Jia-Ming Zhang and Huai-Qian Wang and Hui-Fang Li and Xun-Jie Mei and Jin-Kun Zeng and Lan-Xin Qin and Hao Zheng and Yong-Hang Zhang and Kai-Le Jiang and Bo Zhang and Wen-Hai Wu", title = "Aromatic and magnetic properties in a series of heavy rare earth-doped Ge$_6$ cluster anions", journal = j-J-COMPUT-CHEM, volume = "45", number = "14", pages = "1087--1097", day = "30", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27317", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:35 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Mondal:2024:CRU, author = "Himangshu Mondal and Pratim Kumar Chattaraj", title = "{CO$_2$} reduction using aluminum hydride: Generation of in-situ frustrated {Lewis} pairs and small molecule activation therein", journal = j-J-COMPUT-CHEM, volume = "45", number = "14", pages = "1098--1111", day = "30", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27285", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:35 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Achazi:2024:DMS, author = "Andreas J. Achazi and Xhesilda Fataj and Philip Rohland and Martin D. Hager and Ulrich S. Schubert and Doreen Mollenhauer", title = "Development of a multi-step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes", journal = j-J-COMPUT-CHEM, volume = "45", number = "14", pages = "1112--1129", day = "30", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27299", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:35 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Bodo:2024:CBU, author = "Filippo Bodo and Alessandro Erba and Elfi Kraka and Renaldo T. {Moura, Jr.}", title = "Chemical bonding in Uranium-based materials: a local vibrational mode case study of {Cs} {UO} {Cl} and {UCl} crystals", journal = j-J-COMPUT-CHEM, volume = "45", number = "14", pages = "1130--1142", day = "30", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27311", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:35 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Kalayan:2024:NNP, author = "Jas Kalayan and Ismaeel Ramzan and Christopher D. Williams and Richard A. Bryce and Neil A. Burton", title = "A neural network potential based on pairwise resolved atomic forces and energies", journal = j-J-COMPUT-CHEM, volume = "45", number = "14", pages = "1143--1151", day = "30", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27313", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:35 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 January 2024", } @Article{Barrera:2024:DRG, author = "Yoshio Barrera and James S. M. Anderson", title = "Does the radical {GPRI} strongly depend on the population scheme? {A} comparative study to predict radical attack on unsaturated molecules with the radical general-purpose reactivity indicator", journal = j-J-COMPUT-CHEM, volume = "45", number = "14", pages = "1152--1159", day = "30", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27314", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:35 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Das:2024:AML, author = "Manajit Das and Ankit Ghosh and Raghavan B. Sunoj", title = "Advances in machine learning with chemical language models in molecular property and reaction outcome predictions", journal = j-J-COMPUT-CHEM, volume = "45", number = "14", pages = "1160--1176", day = "30", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27315", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:35 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Chan:2024:LFA, author = "Bun Chan", title = "Limiting factors in the accuracy of {DFT} calculation for redox potentials", journal = j-J-COMPUT-CHEM, volume = "45", number = "14", pages = "1177--1186", day = "30", month = may, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27320", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:35 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 February 2024", } @Article{Anonymous:2024:IIo, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "45", number = "15", pages = "1187--1192", day = "5", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27148", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:36 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Valdes:2024:NML, author = "Julio J. Vald{\'e}s and Alain B. Tchagang", title = "Novel machine learning insights into the {QM7b} and {QM9} quantum mechanics datasets", journal = j-J-COMPUT-CHEM, volume = "45", number = "15", pages = "1193--1214", day = "5", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27295", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:36 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Grazioli:2024:TPC, author = "Laura Grazioli and Luca T. Schleicher and Stella Stopkowicz and J{\"u}rgen Gauss", title = "Theoretical prediction of closed-shell paramagnetism for scandium and yttrium hydride", journal = j-J-COMPUT-CHEM, volume = "45", number = "15", pages = "1215--1223", day = "5", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27305", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:36 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Vervust:2024:PCR, author = "Wouter Vervust and Daniel T. Zhang and An Ghysels and Sander Roet and Titus S. van Erp and Enrico Riccardi", title = "\pkg{PyRETIS 3}: Conquering rare and slow events without boundaries", journal = j-J-COMPUT-CHEM, volume = "45", number = "15", pages = "1224--1234", day = "5", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27319", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:36 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Manchev:2024:FMS, author = "Yulian T. Manchev and Paul L. A. Popelier", title = "\pkg{FFLUX} molecular simulations driven by atomic {Gaussian} process regression models", journal = j-J-COMPUT-CHEM, volume = "45", number = "15", pages = "1235--1246", day = "5", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27323", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:36 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Hesselmann:2024:DFI, author = "Andreas He{\ss}elmann and Emmanuel Giner and Peter Reinhardt and Peter J. Knowles and Hans-Joachim Werner and Julien Toulouse", title = "A density-fitting implementation of the density-based basis-set correction method", journal = j-J-COMPUT-CHEM, volume = "45", number = "15", pages = "1247--1253", day = "5", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27325", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:36 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 February 2024", } @Article{Ritacca:2024:API, author = "Alessandra Gilda Ritacca and Mario Prejan{\`o} and Marta Erminia Alberto and Tiziana Marino and Marirosa Toscano and Nino Russo", title = "On the antibacterial photodynamic inactivation mechanism of {Emodin} and {Dermocybin} natural photosensitizers: a theoretical investigation", journal = j-J-COMPUT-CHEM, volume = "45", number = "15", pages = "1254--1260", day = "5", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27326", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:36 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 February 2024", } @Article{Aarabi:2024:FHR, author = "Mahdi Aarabi and Ankit Pandey and Bill Poirier", title = "{``On-the-fly''}: How to reliably and automatically characterize and construct potential energy surfaces", journal = j-J-COMPUT-CHEM, volume = "45", number = "15", pages = "1261--1278", day = "5", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27324", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:36 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Maya:2024:QCE, author = "Josu{\'e} Maya and Alhadji Malloum and Jean Jules Fifen and Zoubeida Dhaouadi and Henri Paul Ekobena Fouda and Jeanet Conradie", title = "Quantum cluster equilibrium theory applied to liquid ammonia", journal = j-J-COMPUT-CHEM, volume = "45", number = "15", pages = "1279--1288", day = "5", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27327", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:36 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Lourenco:2024:RLS, author = "Maicon Pierre Louren{\c{c}}o and Jir{\'\i} Hostas and Colin Bellinger and Alain Tchagang and Dennis R. Salahub", title = "Reinforcement learning for in silico determination of adsorbate-substrate structures", journal = j-J-COMPUT-CHEM, volume = "45", number = "15", pages = "1289--1302", day = "5", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27322", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:36 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Andolpho:2024:PBD, author = "Gustavo A. Andolpho and Teodorico C. Ramalho", title = "Pnictogen bond-driven control of the molecular interaction between organophosphorus and acetylcholinesterase enzyme", journal = j-J-COMPUT-CHEM, volume = "45", number = "15", pages = "1303--1315", day = "5", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27328", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:36 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Anonymous:2024:IIp, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "45", number = "16", pages = "1317--1321", day = "15", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27149", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:37 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Sang-aroon:2024:CAE, author = "Wichien Sang-aroon and Marta Erminia Alberto and Marirosa Toscano and Nino Russo", title = "Chalcogen atom effect on the intersystem crossing kinetic constant of oxygen- and sulfur disubstituted heteroporphyrins", journal = j-J-COMPUT-CHEM, volume = "45", number = "16", pages = "1322--1328", day = "15", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27331", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:37 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Ishak:2024:ESC, author = "Mohamad Adil Iman Ishak and Tan Tiek Aun and Nadiah Sidek and Sharifah Mohamad and Khairulazhar Jumbri and Ninie Suhana Abdul Manan", title = "An enantioselective study of $ \beta $-cyclodextrin and ionic liquid-$ \beta $-cyclodextrin towards propranolol enantiomers by molecular dynamic simulations", journal = j-J-COMPUT-CHEM, volume = "45", number = "16", pages = "1329--1351", day = "15", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27321", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:37 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 February 2024", } @Article{Patel:2024:PES, author = "Prajay Patel and Joseph Chung and Max Aksel Bowman and Inga Ulusoy and Angela K. Wilson", title = "Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches", journal = j-J-COMPUT-CHEM, volume = "45", number = "16", pages = "1352--1363", day = "15", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27333", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:37 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 February 2024", } @Article{Ivanov:2024:DBC, author = "Mikhail Ivanov and Alexander P. Lyubartsev", title = "Development of a bottom-up coarse-grained model for interactions of lipids with {TiO} nanoparticles", journal = j-J-COMPUT-CHEM, volume = "45", number = "16", pages = "1364--1379", day = "15", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27310", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:37 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 February 2024", } @Article{Klemm:2024:MLA, author = "Carl Philipp Klemm and Till Fr{\"o}mling", title = "Machine learning assisted analysis of equivalent circuit usage in electrochemical impedance spectroscopy applications", journal = j-J-COMPUT-CHEM, volume = "45", number = "16", pages = "1380--1389", day = "15", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27334", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:37 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Ghysbrecht:2024:TIR, author = "Simon Ghysbrecht and Bettina G. Keller", title = "Thermal isomerization rates in retinal analogues using Ab-Initio molecular dynamics", journal = j-J-COMPUT-CHEM, volume = "45", number = "16", pages = "1390--1403", day = "15", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27332", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:37 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Kuzela:2024:SAE, author = "Tom{\'a}s Kuzela and Dmitrij Bondarev and Eva Kut{\'a}lkov{\'a} and Zuzana Benkov{\'a} and Josef Hrncir{\'\i}k and Marek Ingr", title = "Study of absorption and emission spectra of substituted terthiophene compounds by methods of theoretical chemistry", journal = j-J-COMPUT-CHEM, volume = "45", number = "16", pages = "1404--1418", day = "15", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27336", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:37 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Sahoo:2024:PCS, author = "Nitai P. Sahoo and Peter R. Franke and John F. Stanton", title = "On the performance of composite schemes in determining equilibrium molecular structures", journal = j-J-COMPUT-CHEM, volume = "45", number = "16", pages = "1419--1427", day = "15", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27312", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:37 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 March 2024", } @Article{Koots:2024:FC, author = "Rian Koots and Yu Wang and Marjan Mirahmadi and Jes{\'u}s P{\'e}rez-R{\'\i}os", title = "Front Cover", journal = j-J-COMPUT-CHEM, volume = "45", number = "17", pages = "C1", day = "30", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27427", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:37 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Anonymous:2024:IIq, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "45", number = "17", pages = "1429--1433", day = "30", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27150", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:37 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Mondal:2024:DGS, author = "Sukanta Mondal", title = "$ \beta $-{D}-Glucopyranose-silver+ (1:1) complex as a small gas molecule scavenger", journal = j-J-COMPUT-CHEM, volume = "45", number = "17", pages = "1434--1443", day = "30", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27337", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:37 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 March 2024", } @Article{Wilson:2024:RCP, author = "Carter J. Wilson and Bert L. de Groot and Vytautas Gapsys", title = "Resolving coupled {pH} titrations using alchemical free energy calculations", journal = j-J-COMPUT-CHEM, volume = "45", number = "17", pages = "1444--1455", day = "30", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27318", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:37 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Jia:2024:HMC, author = "Lifan Jia and Yunxia Wang and Lulu Song and Ruirui Liu and Longgang Li and Jisheng Li and Yongquan Zhou and Jianmin Pan and Fayan Zhu", title = "Hydrolysis mechanism of the cyclohexaborate anion: Unraveling the intricacies", journal = j-J-COMPUT-CHEM, volume = "45", number = "17", pages = "1456--1469", day = "30", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27339", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:37 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Maruyama:2024:RSP, author = "Yutaka Maruyama and Norio Yoshida", title = "\pkg{RISMiCal}: a software package to perform fast {RISM\slash 3D-RISM} calculations", journal = j-J-COMPUT-CHEM, volume = "45", number = "17", pages = "1470--1482", day = "30", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27340", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:37 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{DAnania:2024:PPS, author = "Olga D'Anania and Eugenio Romano and Vincenzo Barone and Giovanni Talarico", title = "Predicting the propene stereoselectivity on transition metal catalysts: a daunting task for density functional theory", journal = j-J-COMPUT-CHEM, volume = "45", number = "17", pages = "1483--1492", day = "30", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27343", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:37 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Xiao:2024:SMC, author = "Sian Xiao and Mayar Tarek Ibrahim and Gennady M. Verkhivker and Brian D. Zoltowski and Peng Tao", title = "$ \beta $-sheets mediate the conformational change and allosteric signal transmission between the {{\em As\/}} {LOV2} termini", journal = j-J-COMPUT-CHEM, volume = "45", number = "17", pages = "1493--1504", day = "30", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27344", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:37 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib", acknowledgement = ack-nhfb, ajournal = "J. Comput. Chem.", fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "13 March 2024", } @Article{Koots:2024:PSC, author = "Rian Koots and Yu Wang and Marjan Mirahmadi and Jes{\'u}s P{\'e}rez-R{\'\i}os", title = "\pkg{Py3BR}: [a] software for computing atomic three-body recombination rates", journal = j-J-COMPUT-CHEM, volume = "45", number = "17", pages = "1505--1514", day = "30", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27341", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:37 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.bib", acknowledgement = ack-nhfb, ajournal = "J. Comput. Chem.", fjournal = "Journal of Computational Chemistry", journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651", onlinedate = "14 March 2024", } @Article{Zhang:2024:SSF, author = "Yueyang Zhang and Gaofeng Hu and Xueting Gao and Zhuxia Zhang and Peng Cui", title = "Simulation study on functional group-modified {Ni-MOF-74} for {CH$_4$ \slash N$_2$} adsorption separation", journal = j-J-COMPUT-CHEM, volume = "45", number = "17", pages = "1515--1524", day = "30", month = jun, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27342", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:37 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Anonymous:2024:IIr, author = "Anonymous", title = "Issue Information", journal = j-J-COMPUT-CHEM, volume = "45", number = "18", pages = "1525--1529", day = "5", month = jul, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27151", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:38 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Kirboga:2024:EAI, author = "Kevser K{\"u}bra Kirboga and Mesut Isik", title = "Explainable artificial intelligence in the design of selective carbonic anhydrase {I--II} inhibitors via molecular fingerprinting", journal = j-J-COMPUT-CHEM, volume = "45", number = "18", pages = "1530--1539", day = "5", month = jul, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27335", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:38 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Fedorov:2024:UCA, author = "Dmitri G. Fedorov", title = "Use of caps in the auxiliary basis set formulation of the fragment molecular orbital method", journal = j-J-COMPUT-CHEM, volume = "45", number = "18", pages = "1540--1551", day = "5", month = jul, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27345", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:38 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Huynh:2024:SML, author = "Hieu Huynh and Khanh Le and Linh Vu and Trang Nguyen and Matthew Holcomb and Stefano Forli and Hung Phan", title = "Synergy of machine learning and density functional theory calculations for predicting experimental {Lewis} base affinity and {Lewis} polybase binding atoms", journal = j-J-COMPUT-CHEM, volume = "45", number = "18", pages = "1552--1561", day = "5", month = jul, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27329", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:38 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Calcagno:2024:MSE, author = "Francesco Calcagno and Boris Maryasin and Marco Garavelli and Davide Avagliano and Ivan Rivalta", title = "Modeling solvent effects and convergence of {$^{31}$P-NMR} shielding calculations with {COBRAMM}", journal = j-J-COMPUT-CHEM, volume = "45", number = "18", pages = "1562--1575", day = "5", month = jul, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27338", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:38 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Al-Qaisi:2024:OET, author = "Samah Al-Qaisi and Nazia Iram and Saidi Samah and Afaf Khadr Alqorashi and A. I. Aljameel and Tahani A. Alrebdi and Zeesham Abbas and S. Bouzgarrou and Md. Ferdous Rahman and Ajay Singh Verma", title = "Opto-electronic and thermophysical characteristics of {A$_2$TlAgF$_6$} (A = {Rb}, {Cs}) for green technology applications", journal = j-J-COMPUT-CHEM, volume = "45", number = "18", pages = "1576--1586", day = "5", month = jul, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27347", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:38 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Salta:2024:NCN, author = "Zoi Salta and Oscar N. Ventura and Nadjib Rais and Nicola Tasinato and Vincenzo Barone", title = "A new chapter in the never ending story of cycloadditions: The puzzling case of {SO$_2$} and acetylene", journal = j-J-COMPUT-CHEM, volume = "45", number = "18", pages = "1587--1602", day = "5", month = jul, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27350", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:38 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Zhu:2024:TIB, author = "Zhiye Zhu and Xiaoqing Wei and Wanzhen Liang", title = "A theoretical investigation of benzothiadiazole derivatives for high efficiency {OLEDs}", journal = j-J-COMPUT-CHEM, volume = "45", number = "18", pages = "1603--1613", day = "5", month = jul, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27352", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:38 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", } @Article{Nanni:2024:IPT, author = "Luca Nanni", title = "Investigating proton tunneling dynamics in the time-dependent {Schr{\"o}dinger} equation", journal = j-J-COMPUT-CHEM, volume = "45", number = "18", pages = "1614--1623", day = "5", month = jul, year = "2024", CODEN = "JCCHDD", DOI = "https://doi.org/10.1002/jcc.27348", ISSN = "0192-8651 (print), 1096-987X (electronic)", ISSN-L = "0192-8651", bibdate = "Sat May 25 08:38:38 MDT 2024", bibsource = "https://www.math.utah.edu/pub/tex/bib/jcomputchem2020.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 2024", }