@Preamble{"\input ijqc.sty" #
"\ifx \undefined \bioname \def \bioname#1{{{\em #1\/}}} \fi" #
"\ifx \undefined \booktitle \def \booktitle#1{{{\em #1}}} \fi" #
"\ifx \undefined \doublebond \def \doublebond {$\mathsurround=0pt =$} \fi" #
"\ifx \undefined \ocirc \def \ocirc #1{{\accent'27#1}}\fi" #
"\ifx \undefined \Dbar \def \Dbar {\leavevmode\raise0.2ex\hbox{--}\kern-0.5emD} \fi"
}
@String{ack-nhfb = "Nelson H. F. Beebe,
University of Utah,
Department of Mathematics, 110 LCB,
155 S 1400 E RM 233,
Salt Lake City, UT 84112-0090, USA,
Tel: +1 801 581 5254,
FAX: +1 801 581 4148,
e-mail: \path|beebe@math.utah.edu|,
\path|beebe@acm.org|,
\path|beebe@computer.org| (Internet),
URL: \path|https://www.math.utah.edu/~beebe/|"}
@String{j-IJQC = "International Journal of Quantum Chemistry"}
@String{j-IJQC-BIO-SYMP = "International Journal of Quantum Chemistry.
Quantum Biology Symposium:
Proceedings of the International
Symposium on Quantum Biology and
Quantum Pharmacology."}
@String{j-IJQC-QC-SYMP = "International Journal of Quantum
Chemistry. Quantum Chemistry Symposium"}
@String{j-IJQC-SYMP = "International Journal of Quantum
Chemistry. Symposium"}
@Article{Mendez:2016:DIM,
author = "Alejandra M. P. Mendez and Dar{\'\i}o M. Mitnik and
Jorge E. Miraglia",
title = "Depurated inversion method for orbital-specific
exchange potentials",
journal = j-IJQC,
volume = "116",
number = "24",
pages = "1882--1890",
day = "15",
month = dec,
year = "2016",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25295",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Nov 17 06:44:51 MST 2016",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
note = "See comment \cite{Cinal:2020:CDI} and reply
\cite{Mitnik:2020:RCD}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{PonsViver:2019:PIL,
author = "Miquel {Pons Viver}",
title = "The practical implementation of {L{\"o}wdin}'s method
for spin projection",
journal = j-IJQC,
volume = "119",
number = "4",
pages = "e25770:1--e25770:??",
day = "15",
month = feb,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25770",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Mon Mar 25 11:03:11 MDT 2019",
bibsource = "https://www.math.utah.edu/pub/bibnet/authors/l/lowdin-per-olov.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
note = "See \cite{Yoshizawa:2020:MDP}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 November 2018",
}
@Article{Sadhukhan:2019:CSQ,
author = "Anjan Sadhukhan and Sayantan Dutta and Jayanta K.
Saha",
title = "Critical stability and quantum phase transition of
screened two-electron system",
journal = j-IJQC,
volume = "119",
number = "24",
pages = "e26042:1--e26042:??",
day = "15",
month = dec,
year = "2019",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26042",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:06:00 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
note = "See corrigendum \cite{Sadhukhan:2020:CCS}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 August 2019",
}
@Article{Anonymous:2020:CIVa,
author = "Anonymous",
title = "Cover Image, Volume 120, Issue 1",
journal = j-IJQC,
volume = "120",
number = "1",
pages = "e26098:1--e26098:??",
day = "1",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26098",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:17:57 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 November 2019",
}
@Article{Anonymous:2020:IIa,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "120",
number = "1",
pages = "e26099:1--e26099:??",
day = "1",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26099",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:17:57 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 November 2019",
}
@Article{Zhang:2020:HPC,
author = "Zhong Zhang and Chencheng Liu and Ge Tian and Zuqing
Chen and Liang Pu and Robert Bruce King",
title = "The heavier pnictogen and chalcogen analogues of
isocyanic and cyanic acids and their dimers: a high
level ab initio study",
journal = j-IJQC,
volume = "120",
number = "1",
pages = "e25989:1--e25989:??",
day = "1",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.25989",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:17:57 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 June 2019",
}
@Article{Chi:2020:CTB,
author = "Zongqing Chi and Qingzhong Li and Hai-Bei Li",
title = "Comparison of triel bonds with different chalcogen
electron donors: {Its} dependence on triel donor and
methyl substitution",
journal = j-IJQC,
volume = "120",
number = "1",
pages = "e26046:1--e26046:??",
day = "1",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26046",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:17:57 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 August 2019",
}
@Article{Xiang:2020:TSP,
author = "Yunjie Xiang and Suoping Peng and Shaohui Zheng",
title = "Theoretical studies of photovoltaic properties of five
new silol dithiophene based {D$_2$-A-D$_1$-A-D$_2$}
donors",
journal = j-IJQC,
volume = "120",
number = "1",
pages = "e26047:1--e26047:??",
day = "1",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26047",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:17:57 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 August 2019",
}
@Article{Luzon:2020:OTB,
author = "{\'A}lvaro Luz{\'o}n and Enrique Buend{\'\i}a and
Francisco J. G{\'a}lvez",
title = "One and two body densities for excited states of the
helium confined atom",
journal = j-IJQC,
volume = "120",
number = "1",
pages = "e26048:1--e26048:??",
day = "1",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26048",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:17:57 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 September 2019",
}
@Article{Kovacs:2020:SBL,
author = "Attila Kov{\'a}cs",
title = "Structure and bonding of lanthanide dinitrogen
complexes, {Ln(N$_2$)$_{1 - 8}$}",
journal = j-IJQC,
volume = "120",
number = "1",
pages = "e26051:1--e26051:??",
day = "1",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26051",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:17:57 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 September 2019",
}
@Article{Perez-Jorda:2020:IEP,
author = "Jos{\'e} M. P{\'e}rez-Jord{\'a}",
title = "Inverting the external-potential-to-electron density
map in systems of electrons by minimization of a
least-squares fit functional for analytic potentials",
journal = j-IJQC,
volume = "120",
number = "1",
pages = "e26052:1--e26052:??",
day = "1",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26052",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:17:57 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 September 2019",
}
@Article{Ashhab:2020:OGS,
author = "Sahel Ashhab and Marcelo Carignano and Mohamed E.
Madjet",
title = "Order in the ground state of a simple cubic dipole
lattice in an external field",
journal = j-IJQC,
volume = "120",
number = "1",
pages = "e26053:1--e26053:??",
day = "1",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26053",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:17:57 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 September 2019",
}
@Article{Oliveira:2020:TDP,
author = "Marisa C. Oliveira and Renan A. P. Ribeiro and Elson
Longo and Maur{\'\i}cio R. D. Bomio and Fabiana
V. Motta and Sergio R. de Lazaro",
title = "Temperature dependence on phase evolution in the
{BaTiO$_3$} polytypes studied using ab initio
calculations",
journal = j-IJQC,
volume = "120",
number = "1",
pages = "e26054:1--e26054:??",
day = "1",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26054",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:17:57 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 October 2019",
}
@Article{Lu:2020:MBT,
author = "Chun-Yaung Lu and Tsung-Yen Lee and Chia-Chun Chou",
title = "Moving boundary truncated grid method:
Multidimensional quantum dynamics",
journal = j-IJQC,
volume = "120",
number = "1",
pages = "e26055:1--e26055:??",
day = "1",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26055",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:17:57 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 November 2019",
}
@Article{Xu:2020:MDN,
author = "Jin Xu and Jinting Wu and Hongbo Li and Jianguo
Zhang",
title = "Molecular design of a new family of bridged
bis(multinitro-triazole) with outstanding oxygen
balance as high-density energy compounds",
journal = j-IJQC,
volume = "120",
number = "1",
pages = "e26056:1--e26056:??",
day = "1",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26056",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:17:57 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 October 2019",
}
@Article{Linares-Flores:2020:RDA,
author = "Cristian Linares-Flores and Rodrigo Ramirez-Tagle and
Macarena Rojas-Poblete and Ramiro Arratia-Perez and
Alvaro Mu{\~n}oz-Castro and Raul Guajardo-Maturana",
title = "Role of donor-acceptor functional groups in
{N$_3$P$_3$} cyclic-triphosphazene backbone.
{Unraveling} bonding characteristics from natural
orbitals within an extended transition state-natural
orbital for the chemical valence scheme",
journal = j-IJQC,
volume = "120",
number = "1",
pages = "e26057:1--e26057:??",
day = "1",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26057",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:17:57 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 October 2019",
}
@Article{Xie:2020:IME,
author = "Bin-Jie Xie and Chun-Sheng Jia",
title = "Improved multiparameter exponential-type potential for
diatomic molecules",
journal = j-IJQC,
volume = "120",
number = "1",
pages = "e26058:1--e26058:??",
day = "1",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26058",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:17:57 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 September 2019",
}
@Article{Uddin:2020:HDR,
author = "Kabir M. Uddin and Ahmad I. Alrawashdeh and David J.
Henry and Peter L. Warburton and Raymond A. Poirier",
title = "Hydrolytic deamination reactions of amidine and
nucleobase derivatives",
journal = j-IJQC,
volume = "120",
number = "1",
pages = "e26059:1--e26059:??",
day = "1",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26059",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:17:57 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 November 2019",
}
@Article{Shalin:2020:EDF,
author = "Nikita I. Shalin and Olga D. Fominykh and Marina Yu.
Balakina",
title = "Effect of dimer formation via hydrogen bonding on
static and dynamic nonlinear optical characteristics of
chromophores",
journal = j-IJQC,
volume = "120",
number = "1",
pages = "e26061:1--e26061:??",
day = "1",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26061",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:17:57 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 November 2019",
}
@Article{Wang:2020:NGQ,
author = "LiLing Wang and Alireza Azizi and Roya Momen and
Tianlv Xu and Steven R. Kirk and Michael Filatov and
Samantha Jenkins",
title = "Next-generation quantum theory of atoms in molecules
for the {S$_1$ \slash S$_0$} conical intersections in
dynamics trajectories of a light-driven rotary
molecular motor",
journal = j-IJQC,
volume = "120",
number = "1",
pages = "e26062:1--e26062:??",
day = "1",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26062",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Nov 30 07:17:57 MST 2019",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 November 2019",
}
@Article{Anonymous:2020:CIVb,
author = "Anonymous",
title = "Cover Image, Volume 120, Issue 2",
journal = j-IJQC,
volume = "120",
number = "2",
pages = "e26125:1--e26125:??",
day = "15",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26125",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 December 2019",
}
@Article{Anonymous:2020:IIb,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "120",
number = "2",
pages = "e26126:1--e26126:??",
day = "15",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26126",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 December 2019",
}
@Article{Didar:2020:MDC,
author = "Behnaz Rahmani Didar and Perla B. Balbuena",
title = "Methane dehydrogenation on {Cu} and {Ni} surfaces with
low and moderate oxygen coverage",
journal = j-IJQC,
volume = "120",
number = "2",
pages = "e26065:1--e26065:??",
day = "15",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26065",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 November 2019",
}
@Article{Wang:2020:EOE,
author = "Wenjing Wang and Shaohui Zheng",
title = "Exploring odd--even effects of simple oligomer-like
{DRCNnT} series: a study based on density functional
theory\slash time-dependent density functional theory
calculations",
journal = j-IJQC,
volume = "120",
number = "2",
pages = "e26066:1--e26066:??",
day = "15",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26066",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 October 2019",
}
@Article{Ben-Asher:2020:CAP,
author = "Anael Ben-Asher and Nimrod Moiseyev",
title = "Complex absorbing potentials for {Stark} resonances",
journal = j-IJQC,
volume = "120",
number = "2",
pages = "e26067:1--e26067:??",
day = "15",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26067",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 November 2019",
}
@Article{Quintana:2020:NMI,
author = "Constanza G. Quintana and Fernanda Ocayo and Raul
Guajardo Maturana and John J. Hurtado and Alvaro
Mu{\~n}oz-Castro",
title = "Nature of mercury inclusion in intermediate
$6$-valence electron {[M@Au$_8$Hg$_x$
(PPh$_3$)$_8$]$^{n+}$ (M = Au, Pd, Pt; x = 0--2)}
protected gold superatoms: Insights from relativistic
density functional theory calculations",
journal = j-IJQC,
volume = "120",
number = "2",
pages = "e26068:1--e26068:??",
day = "15",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26068",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 October 2019",
}
@Article{Ulian:2020:FPI,
author = "Gianfranco Ulian and Giovanni Valdr{\`e}",
title = "First principle investigation of the thermomechanical
properties of type {A} carbonated apatite",
journal = j-IJQC,
volume = "120",
number = "2",
pages = "e26069:1--e26069:??",
day = "15",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26069",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 October 2019",
}
@Article{Liu:2020:PHT,
author = "Xiaorui Liu and Min Zhang",
title = "Promising hole-transporting materials for perovskite
solar cells: Modulation of the electron-deficient units
in triphenylamine derivative-based molecules",
journal = j-IJQC,
volume = "120",
number = "2",
pages = "e26070:1--e26070:??",
day = "15",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26070",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 October 2019",
}
@Article{Dubinets:2020:UEF,
author = "Nikita O. Dubinets and Alexandra Y. Freidzon and
Alexander A. Bagaturyants",
title = "Use of effective fragment potentials for simulation of
excited states in an inhomogeneous environment",
journal = j-IJQC,
volume = "120",
number = "2",
pages = "e26071:1--e26071:??",
day = "15",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26071",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 October 2019",
}
@Article{Jiang:2020:SMH,
author = "Pingguo Jiang and Yiyu Xiao and Xiangbiao Yu and
Wenjie Liu",
title = "Study on mechanism of hydrogen adsorption on {WO$_3$},
{W$_{20}$O$_{58}$}, and {W$_{18}$O$_{49}$}",
journal = j-IJQC,
volume = "120",
number = "2",
pages = "e26072:1--e26072:??",
day = "15",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26072",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 October 2019",
}
@Article{Irikura:2020:TSO,
author = "Karl K. Irikura",
title = "Thermochemical spin--orbit corrections for atomic
platinum {(Pt)}",
journal = j-IJQC,
volume = "120",
number = "2",
pages = "e26074:1--e26074:??",
day = "15",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26074",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 November 2019",
}
@Article{Zuluaga-Hernandez:2020:OEP,
author = "Edison A. Zuluaga-Hern{\'a}ndez and Elizabeth
Fl{\'o}rez and Ludovic Dorkis and Miguel E. Mora-Ramos
and Julian D. Correa",
title = "Opto-electronic properties of blue phosphorene oxide
with and without oxygen vacancies",
journal = j-IJQC,
volume = "120",
number = "2",
pages = "e26075:1--e26075:??",
day = "15",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26075",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 October 2019",
}
@Article{Mosyagin:2020:GRE,
author = "Nikolai S. Mosyagin and Andrei V. Zaitsevskii and
Anatoly V. Titov",
title = "Generalized relativistic effective core potentials for
superheavy elements",
journal = j-IJQC,
volume = "120",
number = "2",
pages = "e26076:1--e26076:??",
day = "15",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26076",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 October 2019",
}
@Article{Toranzo:2020:ASI,
author = "Irene V. Toranzo and David Puertas-Centeno and Nahual
Sobrino and Jes{\'u}s S. Dehesa",
title = "Analytical {Shannon} information entropies for all
discrete multidimensional hydrogenic states",
journal = j-IJQC,
volume = "120",
number = "2",
pages = "e26077:1--e26077:??",
day = "15",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26077",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 November 2019",
}
@Article{Bazargan:2020:IRP,
author = "Gloria Bazargan and Karl Sohlberg",
title = "Influence of ring position on the temporal dependence
of charge movement in a switchable [2]rotaxane",
journal = j-IJQC,
volume = "120",
number = "2",
pages = "e26078:1--e26078:??",
day = "15",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26078",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 November 2019",
}
@Article{Koh:2020:GGS,
author = "Pin W. Koh and Tiem L. Yoon and Thong L. Lim and Yee
H. R. Chang and Eong S. Goh",
title = "Generation of ground-state structures and electronic
properties of ternary {Al$_x$ Ti$_y$ Ni$_z$} clusters $
(x + y + z = 6)$ with a two-stage density functional
theory global search approach",
journal = j-IJQC,
volume = "120",
number = "2",
pages = "e26079:1--e26079:??",
day = "15",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26079",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 October 2019",
}
@Article{Alenaizan:2020:PIR,
author = "Asem Alenaizan and Lori A. Burns and C. David
Sherrill",
title = "{Python} implementation of the restrained
electrostatic potential charge model",
journal = j-IJQC,
volume = "120",
number = "2",
pages = "e26035:1--e26035:??",
day = "15",
month = jan,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26035",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:01 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib;
https://www.math.utah.edu/pub/tex/bib/python.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 August 2019",
}
@Article{Anonymous:2020:CIVc,
author = "Anonymous",
title = "Cover Image, Volume 120, Issue 3",
journal = j-IJQC,
volume = "120",
number = "3",
pages = "e26138:1--e26138:??",
day = "5",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26138",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 December 2019",
}
@Article{Anonymous:2020:IIc,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "120",
number = "3",
pages = "e26139:1--e26139:??",
day = "5",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26139",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 December 2019",
}
@Article{Melchakova:2020:EEF,
author = "Iuliia Melchakova and Evgenia A. Kovaleva and Natalia
S. Mikhaleva and Felix N. Tomilin and Sergey
G. Ovchinnikov and Alexander A. Kuzubov and Paul
Avramov",
title = "External electric field effect on electronic
properties and charge transfer in {CoI$_2$ \slash
NiI$_2$} spinterface",
journal = j-IJQC,
volume = "120",
number = "3",
pages = "e26092:1--e26092:??",
day = "5",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26092",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 November 2019",
}
@Article{Sebastianelli:2020:FMO,
author = "Paolo Sebastianelli and Rodolfo G. Pereyra",
title = "Frontier molecular orbital analysis for determining
the equilibrium geometries of atmospheric prenucleation
complexes",
journal = j-IJQC,
volume = "120",
number = "3",
pages = "e26060:1--e26060:??",
day = "5",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26060",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 November 2019",
}
@Article{Gonzalez:2020:NCC,
author = "Johanna Camacho Gonzalez and Sukanta Mondal and
Fernanda Ocayo and Raul Guajardo-Maturana and Alvaro
Mu{\~n}oz-Castro",
title = "Nature of {C$_{60}$} and {C$_{70}$} fullerene
encapsulation in a porphyrin- and
metalloporphyrin-based cage: {Insights} from
dispersion-corrected density functional theory
calculations",
journal = j-IJQC,
volume = "120",
number = "3",
pages = "e26080:1--e26080:??",
day = "5",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26080",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 October 2019",
}
@Article{Ramanantoanina:2020:TIM,
author = "Harry Ramanantoanina and Maja Gruden",
title = "Theoretical insight into the magnetic circular
dichroism of uranium {N$_{6, 7}$}-edge {X}-ray
absorption",
journal = j-IJQC,
volume = "120",
number = "3",
pages = "e26081:1--e26081:??",
day = "5",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26081",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 October 2019",
}
@Article{Treto-Suarez:2020:RDC,
author = "Manuel A. Treto-Su{\'a}rez and Yoan Hidalgo-Rosa and
Eduardo Schott and Ximena Zarate and Dayan
P{\'a}ez-Hern{\'a}ndez",
title = "Radiative decay channel assessment to understand the
sensing mechanism of a fluorescent turn-on {Al$^{3+}$}
chemosensor",
journal = j-IJQC,
volume = "120",
number = "3",
pages = "e26083:1--e26083:??",
day = "5",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26083",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 October 2019",
}
@Article{Dressler:2020:RER,
author = "Christian Dre{\ss}ler and Daniel Sebastiani",
title = "Reduced eigensystem representation of the linear
density-density response function",
journal = j-IJQC,
volume = "120",
number = "3",
pages = "e26085:1--e26085:??",
day = "5",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26085",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 November 2019",
}
@Article{Grabarek:2020:IOT,
author = "Dawid Grabarek and Tadeusz Andruni{\'o}w",
title = "Illuminating the origins of two-photon absorption
properties in fluorescent protein chromophores",
journal = j-IJQC,
volume = "120",
number = "3",
pages = "e26086:1--e26086:??",
day = "5",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26086",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 October 2019",
}
@Article{Gu:2020:SSE,
author = "Yansong Gu and Jucai Yang and Lin Cheng",
title = "Structural stability and evolution of terbium-doped
silicon clusters and influence of $ 4 f \to 5 d $
electronic transition mechanism on magnetism and
appearance of photoelectron spectroscopy for
{TbSi$_n^{0 \slash -}$} ($ n = 6$--$ 18$) clusters",
journal = j-IJQC,
volume = "120",
number = "3",
pages = "e26087:1--e26087:??",
day = "5",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26087",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 October 2019",
}
@Article{Couty:2020:TIB,
author = "Fran{\c{c}}ois Couty and Oleg N. Burov and Mikhail E.
Kletskii and Anton V. Lisovin and Karen Wright and
Bruno Drouillat and Sergey V. Kurbatov",
title = "Theoretical investigation of {von Braun} and {von
Braun}-like reactions",
journal = j-IJQC,
volume = "120",
number = "3",
pages = "e26088:1--e26088:??",
day = "5",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26088",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 November 2019",
}
@Article{Rastegar-Sedehi:2020:MEA,
author = "Hamid-Reza Rastegar-Sedehi and Tim Byrnes and Reza
Khordad",
title = "Moment expansion approach to the time dynamics of
genetic evolution",
journal = j-IJQC,
volume = "120",
number = "3",
pages = "e26089:1--e26089:??",
day = "5",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26089",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 October 2019",
}
@Article{Muhammady:2020:ISE,
author = "Shibghatullah Muhammady and Adelya S. Erlyanti and
Rena Widita and Yudi Darma",
title = "Investigation of structural and electronic properties
by pnictogen substitution in the layered oxypnictides
{(LaO)Zn Pn (Pn = P, As, Sb)}",
journal = j-IJQC,
volume = "120",
number = "3",
pages = "e26090:1--e26090:??",
day = "5",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26090",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 November 2019",
}
@Article{Zou:2020:ESU,
author = "Xin Zou and Zhongxun Zhu and Hongyan Lu",
title = "The extremal structures of $k$-uniform unicyclic
hypergraphs on {Wiener} index",
journal = j-IJQC,
volume = "120",
number = "3",
pages = "e26091:1--e26091:??",
day = "5",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26091",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 November 2019",
}
@Article{Marques:2020:EVH,
author = "Su{\'e}lio Marques and Marcos A. Castro and Renato B.
Pontes and Salviano A. Le{\~a}o and Tertius L. Fonseca",
title = "Electronic and vibrational hyperpolarizabilities of
alkali- and alkaline-earth-doped boron nitride
nanotubes",
journal = j-IJQC,
volume = "120",
number = "3",
pages = "e26093:1--e26093:??",
day = "5",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26093",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 November 2019",
}
@Article{Wu:2020:MIR,
author = "Weirong Wu and Yue Liu and Jiayi Hu and Jiageng Xiong
and Hua Hou",
title = "Mechanistic insight into the rhodium({III})-catalyzed
ortho-selective coupling of diverse arenes with
4-acyl-1-sulfonyltriazoles: a computational study",
journal = j-IJQC,
volume = "120",
number = "3",
pages = "e26119:1--e26119:??",
day = "5",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26119",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 November 2019",
}
@Article{Sadhukhan:2020:CCS,
author = "Anjan Sadhukhan and Sayantan Dutta and Jayanta K.
Saha",
title = "Corrigendum: {Critical} stability and quantum phase
transition of screened two-electron system",
journal = j-IJQC,
volume = "120",
number = "3",
pages = "e26084:1--e26084:??",
day = "5",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26084",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
note = "See \cite{Sadhukhan:2019:CSQ}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 October 2019",
}
@Article{Anonymous:2020:CIVd,
author = "Anonymous",
title = "Cover Image, Volume 120, Issue 4",
journal = j-IJQC,
volume = "120",
number = "4",
pages = "e26156:1--e26156:??",
day = "15",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26156",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 January 2020",
}
@Article{Anonymous:2020:IId,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "120",
number = "4",
pages = "e26157:1--e26157:??",
day = "15",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26157",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 January 2020",
}
@Article{Nakanishi:2020:DSN,
author = "Waro Nakanishi and Satoko Hayashi and Taro Nishide and
Shota Otsuki",
title = "Dynamic and static nature of activated interactions in
transition states as elucidated by quantum theory of
atoms-in-molecules dual functional analysis: a case of
ligand exchange at the {N} of sulfonylimino-$ \lambda^3
$-bromanes",
journal = j-IJQC,
volume = "120",
number = "4",
pages = "e26073:1--e26073:??",
day = "15",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26073",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 November 2019",
}
@Article{Yusupova:2020:SAR,
author = "Alfia R. Yusupova and Ekaterina M. Chainikova and
Rustam L. Safiullin and Sergey L. Khursan",
title = "Structure-activity relationship in the case of
intramolecular ortho -cyclization of aromatic nitroso
oxides: {Inverted} steric effect of substituent in the
{2-R-C$_6$H$_4$ NOO} transformation",
journal = j-IJQC,
volume = "120",
number = "4",
pages = "e26094:1--e26094:??",
day = "15",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26094",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 November 2019",
}
@Article{Ye:2020:EWK,
author = "Luzhen Ye",
title = "Extremal {Wiener} and {Kirchhoff} indices of globular
caterpillars",
journal = j-IJQC,
volume = "120",
number = "4",
pages = "e26096:1--e26096:??",
day = "15",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26096",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 November 2019",
}
@Article{Bai:2020:ICE,
author = "Rui-Rong Bai and Cai-Rong Zhang and You-Zhi Wu and
Li-Hua Yuan and Mei-Ling Zhang and Yu-Hong Chen and
Zi-Jiang Liu and Hong-Shan Chen",
title = "Interface configuration effects on excitation, exciton
dissociation, and charge recombination in organic
photovoltaic heterojunction",
journal = j-IJQC,
volume = "120",
number = "4",
pages = "e26103:1--e26103:??",
day = "15",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26103",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 November 2019",
}
@Article{Farrokhpour:2020:TSD,
author = "Hossein Farrokhpour and Samaneh Khoshkhou",
title = "Theoretical study of the desorption of neutral and
ionic alkali metal atoms from the excited {Li$^+$
(H$_2$ O)$_{n = 1 - - 4}$} and {Na$^+$ (H$_2$O)$_{n = 1
- 4}$} cluster models: Electronic excitation charge
transfer",
journal = j-IJQC,
volume = "120",
number = "4",
pages = "e26104:1--e26104:??",
day = "15",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26104",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 November 2019",
}
@Article{Li:2020:MOV,
author = "Ru-song Li and Xing Lu and Du-qiang Xin and Jin-tao
Wang and Bing-yun Ao",
title = "Magnetic order and valence fluctuation in a {Pu--Ga}
intermetallic compound studied via a first principles
calculation",
journal = j-IJQC,
volume = "120",
number = "4",
pages = "e26105:1--e26105:??",
day = "15",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26105",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 November 2019",
}
@Article{Kosar:2020:BAS,
author = "Naveen Kosar and Khurshid Ayub and Mazhar A. Gilani
and Faheem Shah and Tariq Mahmood",
title = "Benchmark approach to search of cost-effective and
accurate density functional for homolytic cleavage of
{C-Mg} bond of {Grignard} reagent",
journal = j-IJQC,
volume = "120",
number = "4",
pages = "e26106:1--e26106:??",
day = "15",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26106",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 November 2019",
}
@Article{Wang:2020:EZC,
author = "Kun Wang and Chaohua Dai and Chen Sun and Longjiu
Cheng and Jianguo Zhang and Tonglai Zhang",
title = "The effects of {Zn$^{2+}$} and {ClO$_4^-$} in the
excellent primary explosive {Zn(CHZ)$_3$
(ClO$_4$)$_2$}",
journal = j-IJQC,
volume = "120",
number = "4",
pages = "e26107:1--e26107:??",
day = "15",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26107",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 November 2019",
}
@Article{Cinal:2020:CDI,
author = "Marek Cinal",
title = "Comment on {``Depurated inversion method for
orbital-specific exchange potentials''}",
journal = j-IJQC,
volume = "120",
number = "4",
pages = "e26101:1--e26101:??",
day = "15",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26101",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
note = "See reply \cite{Mitnik:2020:RCD}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 November 2019",
}
@Article{Mitnik:2020:RCD,
author = "D. M. Mitnik and A. M. P. Mendez and J. E. Miraglia",
title = "Reply to {``Comment on `Depurated Inversion Method for
Orbital-Specific Exchange Potentials'\,''}",
journal = j-IJQC,
volume = "120",
number = "4",
pages = "e26102:1--e26102:??",
day = "15",
month = feb,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26102",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:02 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
note = "See \cite{Cinal:2020:CDI}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 November 2019",
}
@Article{Anonymous:2020:CIVe,
author = "Anonymous",
title = "Cover Image, Volume 120, Issue 5",
journal = j-IJQC,
volume = "120",
number = "5",
pages = "e26164:1--e26164:??",
day = "1",
month = mar,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26164",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:03 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 January 2020",
}
@Article{Anonymous:2020:IIe,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "120",
number = "5",
pages = "e26163:1--e26163:??",
day = "1",
month = mar,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26163",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:03 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 January 2020",
}
@Article{Etienne:2020:CSC,
author = "Thibaud Etienne",
title = "A comprehensive, self-contained derivation of the
one-body density matrices from single-reference
excited-state calculation methods using the
equation-of-motion formalism",
journal = j-IJQC,
volume = "120",
number = "5",
pages = "e26110:1--e26110:??",
day = "1",
month = mar,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26110",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:03 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 January 2020",
}
@Article{Vlahovic:2020:DFA,
author = "Filip Vlahovic and Maja Gruden and Stepan Stepanovic
and Marcel Swart",
title = "Density functional approximations for consistent spin
and oxidation states of oxoiron complexes",
journal = j-IJQC,
volume = "120",
number = "5",
pages = "e26121:1--e26121:??",
day = "1",
month = mar,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26121",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:03 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 December 2019",
}
@Article{Paredes-Gil:2020:IRD,
author = "Katherine Paredes-Gil and Day{\'a}n
P{\'a}ez-Hern{\'a}ndez and Ramiro Arratia-P{\'e}rez and
Fernando Mendiz{\'a}bal",
title = "Insights into the role of {D--A--$ \pi $--A} type
pro-aromatic organic dyes with thieno[3,4-b]pyrazine as
{A} acceptor group into dye-sensitized solar-cells. {A}
{TD-DFT}\slash periodic {DFT} study",
journal = j-IJQC,
volume = "120",
number = "5",
pages = "e26108:1--e26108:??",
day = "1",
month = mar,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26108",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:03 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 November 2019",
}
@Article{Kang:2020:TIS,
author = "Juanxia Kang and Yongcheng Wang and Jingjing Wu and
Zhiming Zhu",
title = "Theoretical investigations of spin--orbit coupling and
intersystem crossing in reaction carbon dioxide
activated by {[Re(CO)$_2$]$^+$}",
journal = j-IJQC,
volume = "120",
number = "5",
pages = "e26109:1--e26109:??",
day = "1",
month = mar,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26109",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:03 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 November 2019",
}
@Article{Solaimani:2020:QIE,
author = "M. Solaimani and Shi-Hai Dong",
title = "Quantum information entropies of multiple quantum well
systems in fractional {Schr{\"o}dinger} equations",
journal = j-IJQC,
volume = "120",
number = "5",
pages = "e26113:1--e26113:??",
day = "1",
month = mar,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26113",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:03 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 November 2019",
}
@Article{Sutton:2020:SCK,
author = "Catherine C. R. Sutton and Chia-Yang Lim and Gabriel
da Silva",
title = "Self-catalyzed keto-enol tautomerization of malonic
acid",
journal = j-IJQC,
volume = "120",
number = "5",
pages = "e26114:1--e26114:??",
day = "1",
month = mar,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26114",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:03 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 November 2019",
}
@Article{Wang:2020:TMW,
author = "Yu-Shu Wang and Sabyasachi Kar and Yew Kam Ho",
title = "Tune-out and magic wavelengths for hydrogenlike and
screened-hydrogenlike atoms",
journal = j-IJQC,
volume = "120",
number = "5",
pages = "e26115:1--e26115:??",
day = "1",
month = mar,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26115",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:03 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 November 2019",
}
@Article{Velloso:2020:PIE,
author = "Paulo F. G. Velloso and Jos{\'e} R. Mohallem",
title = "Probing internal electric fields of $ \pi $- and $
\sigma $-hole bonds",
journal = j-IJQC,
volume = "120",
number = "5",
pages = "e26116:1--e26116:??",
day = "1",
month = mar,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26116",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:03 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 November 2019",
}
@Article{Liu:2020:TMC,
author = "Min-Hsien Liu and Chun-Chih Lin",
title = "Theoretical modeling of the chemical synthesis and
detonation performance of polynitrocubane derivatives",
journal = j-IJQC,
volume = "120",
number = "5",
pages = "e26117:1--e26117:??",
day = "1",
month = mar,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26117",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:03 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 November 2019",
}
@Article{Zhou:2020:MHD,
author = "Hongxia Zhou and Fayan Zhu and Hongyan Liu and Wenqian
Zhang and Yongquan Zhou and Chunhui Fang",
title = "Mechanism for hydrolysis of double six-membered ring
tetraborate anion",
journal = j-IJQC,
volume = "120",
number = "5",
pages = "e26118:1--e26118:??",
day = "1",
month = mar,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26118",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:03 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 November 2019",
}
@Article{Anonymous:2020:CIVf,
author = "Anonymous",
title = "Cover Image, Volume 120, Issue 6",
journal = j-IJQC,
volume = "120",
number = "6",
pages = "e26173:1--e26173:??",
day = "15",
month = mar,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26173",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:03 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 January 2020",
}
@Article{Anonymous:2020:IIf,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "120",
number = "6",
pages = "e26174:1--e26174:??",
day = "15",
month = mar,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26174",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:03 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 January 2020",
}
@Article{Jana:2020:QST,
author = "Gourhari Jana and Ranita Pal and Shamik Sural and
Pratim Kumar Chattaraj",
title = "Quantitative structure-toxicity relationship: an ``in
silico study'' using electrophilicity and
hydrophobicity as descriptors",
journal = j-IJQC,
volume = "120",
number = "6",
pages = "e26097:1--e26097:??",
day = "15",
month = mar,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26097",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:03 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 November 2019",
}
@Article{Jahanbani:2020:TIC,
author = "Akbar Jahanbani",
title = "On topological indices of carbon nanocones and
nanotori",
journal = j-IJQC,
volume = "120",
number = "6",
pages = "e26082:1--e26082:??",
day = "15",
month = mar,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26082",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:03 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 December 2019",
}
@Article{Xu:2020:TSB,
author = "Chengcheng Xu and Xinyue Huang and Xin Xu and Xiao
Zhang and Haijun Zhang",
title = "Theoretical studies on the {BC$_2$N} monolayers with
promising photoelectronic characteristics and
remarkable environmental stabilities",
journal = j-IJQC,
volume = "120",
number = "6",
pages = "e26120:1--e26120:??",
day = "15",
month = mar,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26120",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:03 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 November 2019",
}
@Article{Karmakar:2020:LIE,
author = "Shiladitya Karmakar and Debashree Ghosh and Tanusri
Saha-Dasgupta",
title = "Light-induced excited spin-state trapping in spin
crossover model system",
journal = j-IJQC,
volume = "120",
number = "6",
pages = "e26122:1--e26122:??",
day = "15",
month = mar,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26122",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:03 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 December 2019",
}
@Article{Tao:2020:CSA,
author = "Yunwen Tao and Zheng Pei and Nicole Bellonzi and
Yuezhi Mao and Zhu Zou and Wanzhen Liang and Zhibo Yang
and Yihan Shao",
title = "Constructing spin-adiabatic states for the modeling of
spin-crossing reactions. {I}. {A} shared-orbital
implementation",
journal = j-IJQC,
volume = "120",
number = "6",
pages = "e26123:1--e26123:??",
day = "15",
month = mar,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26123",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:03 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 December 2019",
}
@Article{Xu:2020:FRW,
author = "Tianlv Xu and Xin Bin and Steven R. Kirk and David J.
Wales and Samantha Jenkins",
title = "Flip rearrangement in the water pentamer: Analysis of
electronic structure",
journal = j-IJQC,
volume = "120",
number = "6",
pages = "e26124:1--e26124:??",
day = "15",
month = mar,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26124",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:03 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 December 2019",
}
@Article{Mukherjee:2020:SEV,
author = "Madhubani Mukherjee and Soumi Haldar and Achintya K.
Dutta",
title = "Solvation effect on the vertical ionization energy of
adenine-thymine base pair: From microhydration to
bulk",
journal = j-IJQC,
volume = "120",
number = "6",
pages = "e26127:1--e26127:??",
day = "15",
month = mar,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26127",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:03 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 December 2019",
}
@Article{Ungordu:2020:EOC,
author = "Ayhan {\"U}ng{\"o}rd{\"u}",
title = "Electronic, optical, and charge transfer properties of
porphyrin and metallated porphyrins in different
media",
journal = j-IJQC,
volume = "120",
number = "6",
pages = "e26128:1--e26128:??",
day = "15",
month = mar,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26128",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:03 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 December 2019",
}
@Article{Garcia:2020:SRD,
author = "Victor Garc{\'\i}a and Jes{\'u}s
S{\'a}nchez-M{\'a}rquez and Estefan{\'\i}a Torres and
David Zorrilla and Manuel Fern{\'a}ndez",
title = "Spatially restricted {Double Z-Simplified Box Orbital}
basis sets: Optimization and comparison with some
standard basis sets",
journal = j-IJQC,
volume = "120",
number = "6",
pages = "e26129:1--e26129:??",
day = "15",
month = mar,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26129",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:03 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 December 2019",
}
@Article{Pan:2020:IHP,
author = "Yong Pan and Yanlin Jia",
title = "The influence of high pressure on the structural
stability, {Vickers} hardness and mechanical properties
of {Re} and {Ru} dodecaborides",
journal = j-IJQC,
volume = "120",
number = "6",
pages = "e26130:1--e26130:??",
day = "15",
month = mar,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26130",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Feb 11 10:36:03 MST 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 December 2019",
}
@Article{Anonymous:2020:CIVg,
author = "Anonymous",
title = "Cover Image, Volume 120, Issue 7",
journal = j-IJQC,
volume = "120",
number = "7",
pages = "e26177:1--e26177:??",
day = "5",
month = apr,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26177",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 February 2020",
}
@Article{Anonymous:2020:IIg,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "120",
number = "7",
pages = "e26178:1--e26178:??",
day = "5",
month = apr,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26178",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 February 2020",
}
@Article{Unal:2020:IWC,
author = "Asli {\"U}nal and Ugur Bozkaya",
title = "Ionized water clusters, {(H$_2$O)$_n^+$}, $ n = 2$ to
$6$: a high-accuracy study of structures and
energetics",
journal = j-IJQC,
volume = "120",
number = "7",
pages = "e26100:1--e26100:??",
day = "5",
month = apr,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26100",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 November 2019",
}
@Article{Chen:2020:IDF,
author = "Wenlan Chen and Zhiqian Chen and Shaohui Zheng",
title = "The influence of driving force on intramolecular
electron transfer: a theoretical study of
subphthalocyanine-{AzaBODIPY-C$_{60}$} supramolecular
triad",
journal = j-IJQC,
volume = "120",
number = "7",
pages = "e26131:1--e26131:??",
day = "5",
month = apr,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26131",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 December 2019",
}
@Article{Robles-Navarro:2020:ESF,
author = "Andr{\'e}s Robles-Navarro and Patricio Fuentealba and
Francisco Mu{\~n}oz and Carlos C{\'a}rdenas",
title = "Electronic structure of first and second row atoms
under harmonic confinement",
journal = j-IJQC,
volume = "120",
number = "7",
pages = "e26132:1--e26132:??",
day = "5",
month = apr,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26132",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 December 2019",
}
@Article{Zhang:2020:EEF,
author = "Ming-Xia Zhang and Hong-Liang Xu and Zhong-Min Su",
title = "External Electric Field-Phenyl interaction boosts
hydrosilylation of substituted alkynes to $ \alpha
$-vinylsilane",
journal = j-IJQC,
volume = "120",
number = "7",
pages = "e26134:1--e26134:??",
day = "5",
month = apr,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26134",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 December 2019",
}
@Article{Varandas:2020:ODA,
author = "Ant{\'o}nio J. C. Varandas and Fernando N. N.
Pansini",
title = "Optimal diffuse augmented atomic basis sets for
extrapolation of the correlation energy",
journal = j-IJQC,
volume = "120",
number = "7",
pages = "e26135:1--e26135:??",
day = "5",
month = apr,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26135",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 December 2019",
}
@Article{Zhang:2020:LDH,
author = "Yong Zhi Zhang and Ya Chen Gao and Li Guang Jiao and
Fang Liu and Yew Kam Ho",
title = "Linear dependence in {Hylleraas}
configuration-interaction calculations of {He} atom",
journal = j-IJQC,
volume = "120",
number = "7",
pages = "e26136:1--e26136:??",
day = "5",
month = apr,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26136",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 December 2019",
}
@Article{Kumar:2020:ABL,
author = "Naveen Kumar and Prashant Raj and Pananghat
Balanarayan",
title = "Atop-the-barrier localization in periodically driven
double wells: a minimization of information entropic
sums in conjugate spaces",
journal = j-IJQC,
volume = "120",
number = "7",
pages = "e26137:1--e26137:??",
day = "5",
month = apr,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26137",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 December 2019",
}
@Article{Gonzalez-Ramirez:2020:GPP,
author = "Henry Nicole Gonz{\'a}lez-Ram{\'\i}rez and Roberto
Flores-Moreno",
title = "A generalized any-particle propagator theory:
Calculations of nucleon's binding energies",
journal = j-IJQC,
volume = "120",
number = "7",
pages = "e26140:1--e26140:??",
day = "5",
month = apr,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26140",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 December 2019",
}
@Article{Ali:2020:TSS,
author = "Malak Azmat Ali and Neda Alam and Meena and Sonbal Ali
and Sajad Ahmad Dar and Afzal Khan and G. Murtaza and
A. Laref",
title = "A theoretical study of the structural, thermoelectric,
and spin--orbit coupling influenced optoelectronic
properties of {CsTmCl$_3$} halide perovskite",
journal = j-IJQC,
volume = "120",
number = "7",
pages = "e26141:1--e26141:??",
day = "5",
month = apr,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26141",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 December 2019",
}
@Article{Frank:2020:AWH,
author = "Irmgard Frank and Stefanie Genuit and Florian Matz and
Hedda Oschinski",
title = "Ammonia, water, and hydrogen: Can nuclear motion be
described classically?",
journal = j-IJQC,
volume = "120",
number = "7",
pages = "e26142:1--e26142:??",
day = "5",
month = apr,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26142",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 December 2019",
}
@Article{Anonymous:2020:CIVh,
author = "Anonymous",
title = "Cover Image, Volume 120, Issue 8",
journal = j-IJQC,
volume = "120",
number = "8",
pages = "e26199:1--e26199:??",
day = "15",
month = apr,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26199",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 March 2020",
}
@Article{Anonymous:2020:IIh,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "120",
number = "8",
pages = "e26200:1--e26200:??",
day = "15",
month = apr,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26200",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 March 2020",
}
@Article{Rossi:2020:RDU,
author = "Kevin Rossi and James Cumby",
title = "Representations and descriptors unifying the study of
molecular and bulk systems",
journal = j-IJQC,
volume = "120",
number = "8",
pages = "e26151:1--e26151:??",
day = "15",
month = apr,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26151",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 December 2019",
}
@Article{Olejniczak:2020:TDA,
author = "Ma{\l}gorzata Olejniczak and Andr{\'e} Severo Pereira
Gomes and Julien Tierny",
title = "A {Topological Data Analysis} perspective on
noncovalent interactions in relativistic calculations",
journal = j-IJQC,
volume = "120",
number = "8",
pages = "e26133:1--e26133:??",
day = "15",
month = apr,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26133",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 December 2019",
}
@Article{Xu:2020:DND,
author = "Xiaoping Xu and Shaohui Zheng",
title = "Designing new donor materials based on functionalized
{DCCnT} with different electron-donating groups: a
density functional theory ({DFT}) and time dependent
density functional theory ({TDDFT})-based study",
journal = j-IJQC,
volume = "120",
number = "8",
pages = "e26112:1--e26112:??",
day = "15",
month = apr,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26112",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 November 2019",
}
@Article{Parsazadeh:2020:DNO,
author = "Hasibeh Parsazadeh and Younes Valadbeigi and Morteza
Rouhani",
title = "Design of new organic superacids with fused and
isolated pyrrole and cyclopentadiene rings and
assessment of effect of {-BX$_2$ (X = H, F, Cl, CN)}
substituents on the acidity enhancement: a {DFT}
analysis",
journal = j-IJQC,
volume = "120",
number = "8",
pages = "e26144:1--e26144:??",
day = "15",
month = apr,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26144",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 December 2019",
}
@Article{Zueva:2020:IIT,
author = "Ekaterina M. Zueva and Maria M. Petrova and Aliia V.
Shamsieva and Kamila R. Trigulova and Elvira I. Musina
and Robert R. Fayzullin and Artem S. Bogomyakov and
Victor I. Ovcharenko and Andrey A. Karasik",
title = "Insight into the influence of terminal ligands on
magnetic exchange coupling in a series of dimeric
copper({II}) acetate adducts",
journal = j-IJQC,
volume = "120",
number = "8",
pages = "e26145:1--e26145:??",
day = "15",
month = apr,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26145",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 December 2019",
}
@Article{Bian:2020:IRM,
author = "He Bian and Honghong Zhang and Ling Pei and Qian Wang
and Fang Wang and Yun Zhang and Jinshe Chen",
title = "Insight into the reaction mechanism of {CH$_2$SH} with
{HO$_2$}: a density functional theory study",
journal = j-IJQC,
volume = "120",
number = "8",
pages = "e26146:1--e26146:??",
day = "15",
month = apr,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26146",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 December 2019",
}
@Article{Fan:2020:MDN,
author = "Wen-Jie Fan and Dan Zhao and Na Liu and Da-Zhi Tan and
Yong-Gang Chen",
title = "Molecular design of novel indacenodithiophene-based
organic dyes for efficient dye-sensitized solar cells
applications",
journal = j-IJQC,
volume = "120",
number = "8",
pages = "e26147:1--e26147:??",
day = "15",
month = apr,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26147",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 December 2019",
}
@Article{Huang:2020:DJT,
author = "Zhishuo Huang and Dan Liu",
title = "Dynamical {Jahn--Teller} effect in the first excited
{C$_{60}^-$}",
journal = j-IJQC,
volume = "120",
number = "8",
pages = "e26148:1--e26148:??",
day = "15",
month = apr,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26148",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 December 2019",
}
@Article{Laestadius:2020:UCM,
author = "Andre Laestadius and Michael Benedicks and Markus
Penz",
title = "Unique continuation for the magnetic {Schr{\"o}dinger}
equation",
journal = j-IJQC,
volume = "120",
number = "8",
pages = "e26149:1--e26149:??",
day = "15",
month = apr,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26149",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 January 2020",
}
@Article{Li:2020:DSM,
author = "Weiyi Li and Geng Leng and Caiqin Li and Yajing Lyu",
title = "A {DFT} study on mechanisms of {CO$_2$} coupling with
propargylic alcohols using alkali carbonates",
journal = j-IJQC,
volume = "120",
number = "8",
pages = "e26150:1--e26150:??",
day = "15",
month = apr,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26150",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 December 2019",
}
@Article{Anonymous:2020:CIVi,
author = "Anonymous",
title = "Cover Image, Volume 120, Issue 9",
journal = j-IJQC,
volume = "120",
number = "9",
pages = "e26205:1--e26205:??",
day = "5",
month = may,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26205",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 March 2020",
}
@Article{Anonymous:2020:IIi,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "120",
number = "9",
pages = "e26206:1--e26206:??",
day = "5",
month = may,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26206",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 March 2020",
}
@Article{Lanza:2020:WMA,
author = "Giuseppe Lanza and Maria A. Chiacchio",
title = "The water molecule arrangement over the side chain of
some aliphatic amino acids: a quantum chemical and
bottom-up investigation",
journal = j-IJQC,
volume = "120",
number = "9",
pages = "e26161:1--e26161:??",
day = "5",
month = may,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26161",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 January 2020",
}
@Article{Patra:2020:AHC,
author = "Shanti G. Patra and Nilangshu Mandal",
title = "Aromaticity of {$N$}-heterocyclic carbene and its
analogues: Magnetically induced ring current
perspective",
journal = j-IJQC,
volume = "120",
number = "9",
pages = "e26152:1--e26152:??",
day = "5",
month = may,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26152",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 December 2019",
}
@Article{Ghosh:2020:ESS,
author = "Piu Ghosh and Debraj Nath",
title = "Exact solutions and spectrum analysis of a noncentral
potential in the presence of vector potential",
journal = j-IJQC,
volume = "120",
number = "9",
pages = "e26153:1--e26153:??",
day = "5",
month = may,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26153",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 January 2020",
}
@Article{Li:2020:SNL,
author = "Qishun Li and Shahid Zaman and Wanting Sun and Jawad
Alam",
title = "Study on the normalized {Laplacian} of a
penta-graphene with applications",
journal = j-IJQC,
volume = "120",
number = "9",
pages = "e26154:1--e26154:??",
day = "5",
month = may,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26154",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 January 2020",
}
@Article{Mehranfar:2020:TSA,
author = "Aliyeh Mehranfar and Mohammad Izadyar",
title = "Theoretical study on alkaloid encapsulating via
cyclopentano-cucurbit[$n$]uril $ (n = 8, 10)$ \slash
graphene oxide heterojunction",
journal = j-IJQC,
volume = "120",
number = "9",
pages = "e26155:1--e26155:??",
day = "5",
month = may,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26155",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 December 2019",
}
@Article{Vitkovskaya:2020:QCM,
author = "Nadezhda M. Vitkovskaya and Vladimir B. Orel and
Vladimir B. Kobychev and Alexander S. Bobkov and Damir
Z. Absalyamov and Boris A. Trofimov",
title = "Quantum-chemical models of {KOH(KOBu$^t$)\slash DMSO}
superbasic systems and mechanisms of base-promoted
acetylene reactions",
journal = j-IJQC,
volume = "120",
number = "9",
pages = "e26158:1--e26158:??",
day = "5",
month = may,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26158",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 January 2020",
}
@Article{Matulis:2020:ATP,
author = "Vitaly E. Matulis and Ekaterina G. Ragoyja and Oleg A.
Ivashkevich",
title = "Accurate theoretical prediction of optical properties
of {BODIPY} dyes",
journal = j-IJQC,
volume = "120",
number = "9",
pages = "e26159:1--e26159:??",
day = "5",
month = may,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26159",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 January 2020",
}
@Article{Wang:2020:TES,
author = "Yue Wang and Xingyu Wang and Xiao Zhang and Haolun Fu
and Zhaoyang Tan and Haijun Zhang",
title = "Theoretical and experimental studies on the thermal
decomposition and fire-extinguishing performance of
cis-1,1,1,4,4,4-hexafluoro-$2$-butene",
journal = j-IJQC,
volume = "120",
number = "9",
pages = "e26160:1--e26160:??",
day = "5",
month = may,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26160",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 January 2020",
}
@Article{Ma:2020:TIS,
author = "Nana Ma and Mengxiao Song and Qi Meng and Changgeng
Wei and Guisheng Zhang",
title = "Theoretical insight into the solvent effect on the
stoichiometric reduction of carbonyl compounds by
ammonia borane and {N} -methyl amine borane",
journal = j-IJQC,
volume = "120",
number = "9",
pages = "e26162:1--e26162:??",
day = "5",
month = may,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26162",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 January 2020",
}
@Article{Shunaev:2020:IFS,
author = "Vladislav V. Shunaev and Arseni V. Ushakov and Olga E.
Glukhova",
title = "Increase of $ \gamma $-{Fe$_2$O$_3$} \slash {CNT}
composite quantum capacitance by structural design for
performance optimization of electrode materials",
journal = j-IJQC,
volume = "120",
number = "9",
pages = "e26165:1--e26165:??",
day = "5",
month = may,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26165",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:38 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 February 2020",
}
@Article{Anonymous:2020:CIVj,
author = "Anonymous",
title = "Cover Image, Volume 120, Issue 10",
journal = j-IJQC,
volume = "120",
number = "10",
pages = "e26224:1--e26224:??",
day = "15",
month = may,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26224",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 April 2020",
}
@Article{Anonymous:2020:IIj,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "120",
number = "10",
pages = "e26227:1--e26227:??",
day = "15",
month = may,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26227",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 April 2020",
}
@Article{Zhu:2020:ESD,
author = "Ben-Chao Zhu and Shuai Zhang and Lu Zeng",
title = "The effect of silicon doping on the geometrical
structures, stability, and electronic and spectral
properties of magnesium clusters: {DFT} study of
{SiMg$_n$} ($n = 1$--$12$) clusters",
journal = j-IJQC,
volume = "120",
number = "10",
pages = "e26143:1--e26143:??",
day = "15",
month = may,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26143",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 January 2020",
}
@Article{Liu:2020:TCX,
author = "Yu-Liang Liu and Chuan-Lu Yang and Mei-Shan Wang and
Xiao-Guang Ma and You-Gen Yi",
title = "Ternary chalcogenides {XGaS$_2$ (X = Ag or Cu)} for
photocatalytic hydrogen generation from water splitting
under irradiation of visible light",
journal = j-IJQC,
volume = "120",
number = "10",
pages = "e26166:1--e26166:??",
day = "15",
month = may,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26166",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 January 2020",
}
@Article{Xiao:2020:HTF,
author = "Hui Xiao and Touwen Fan and Zhipeng Wang and Te Hu and
Xian Tang and Li Ma and Pingying Tang",
title = "High-throughput first-principle calculations of the
structural, mechanical, and electronic properties of
cubic {XTiO$_3$ (X = Ca, Sr, Ba, Pb)} ceramics under
high pressure",
journal = j-IJQC,
volume = "120",
number = "10",
pages = "e26168:1--e26168:??",
day = "15",
month = may,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26168",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 January 2020",
}
@Article{Zhou:2020:ISE,
author = "Yunxuan Zhou and Qianli Liu and Mingyu Hu and Gengsen
Xu and Ruiju Xu and Xiaoyu Chong and Jing Feng",
title = "Investigation on the stability, electronic, optical,
and mechanical properties of novel calcium carbonate
hydrates via first-principles calculations",
journal = j-IJQC,
volume = "120",
number = "10",
pages = "e26219:1--e26219:??",
day = "15",
month = may,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26219",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 March 2020",
}
@Article{Lopez-Fernandez:2020:DOS,
author = "Jos{\'e} L. L{\'o}pez-Fern{\'a}ndez and Ricardo A.
Mosquera and Ana M. Gra{\~n}a",
title = "Do one-step mechanisms always involve simultaneous
evolution of electron density? {QTAIM\slash IQA}
analysis of the {Curtius} rearrangement",
journal = j-IJQC,
volume = "120",
number = "10",
pages = "e26170:1--e26170:??",
day = "15",
month = may,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26170",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 January 2020",
}
@Article{Sabagh:2020:PPF,
author = "Samira Sabagh and Mohammad Izadyar and Foroogh
Arkan",
title = "Photovoltaic properties of the flavonoid-based
photosensitizers: Molecular-scale perspective on the
natural dye solar cells",
journal = j-IJQC,
volume = "120",
number = "10",
pages = "e26171:1--e26171:??",
day = "15",
month = may,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26171",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 January 2020",
}
@Article{BenSadok:2020:ECN,
author = "Raouia {Ben Sadok} and Neculai Plugaru and Anca Birsan
and Victor Kuncser and Dalila Hammout{\`e}ne",
title = "Effect of chemical nature of atoms on the electronic,
dielectric, and dynamical properties of {ABX$_3$}
halide perovskite",
journal = j-IJQC,
volume = "120",
number = "10",
pages = "e26172:1--e26172:??",
day = "15",
month = may,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26172",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 February 2020",
}
@Article{Hu:2020:TOL,
author = "Qiaoli Hu and Jiena Yun and Gang Yang",
title = "Toward the origin of life over feldspar surfaces:
Adsorption of amino acids and catalysis of
conformational interconversions",
journal = j-IJQC,
volume = "120",
number = "10",
pages = "e26175:1--e26175:??",
day = "15",
month = may,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26175",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 February 2020",
}
@Article{Liu:2020:HFH,
author = "Yidan Liu and Yizhong Yuan and Xiaohui Tian and
Jianyong Yuan and Jinyu Sun",
title = "High first-hyperpolarizabilities of thiobarbituric
acid derivative-based donor-$ \pi $-acceptor nonlinear
optical-phores: Multiple theoretical investigations of
substituents and conjugated bridges effect",
journal = j-IJQC,
volume = "120",
number = "10",
pages = "e26176:1--e26176:??",
day = "15",
month = may,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26176",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 February 2020",
}
@Article{Daengngern:2020:NQH,
author = "Rathawat Daengngern and Osamu Kobayashi and Nawee
Kungwan and Chanisorn Ngaojampa and Masanori Tachikawa",
title = "Nuclear quantum and {H\slash D} isotope effects on
three-centered bonding diborane: Path integral
molecular dynamics simulations",
journal = j-IJQC,
volume = "120",
number = "10",
pages = "e26179:1--e26179:??",
day = "15",
month = may,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26179",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 February 2020",
}
@Article{Anonymous:2020:CIVk,
author = "Anonymous",
title = "Cover Image, Volume 120, Issue 11",
journal = j-IJQC,
volume = "120",
number = "11",
pages = "e26240:1--e26240:??",
day = "5",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26240",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 April 2020",
}
@Article{Anonymous:2020:IIk,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "120",
number = "11",
pages = "e26242:1--e26242:??",
day = "5",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26242",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 April 2020",
}
@Article{Sharma:2020:SHP,
author = "Rajesh O. Sharma and Tapio T. Rantala and Philip E.
Hoggan",
title = "Selective hydrogen production at {Pt(111)}
investigated by {Quantum Monte Carlo} methods for metal
catalysis",
journal = j-IJQC,
volume = "120",
number = "11",
pages = "e26198:1--e26198:??",
day = "5",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26198",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 February 2020",
}
@Article{Punter:2020:PFS,
author = "Alexander Punter and Paola Nava and Yannick
Carissan",
title = "Pseudopotential-fragment spectroscopy for organic
molecules and carbon allotropes",
journal = j-IJQC,
volume = "120",
number = "11",
pages = "e26180:1--e26180:??",
day = "5",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26180",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 February 2020",
}
@Article{Tzeli:2020:SES,
author = "Demeter Tzeli and Ioannis D. Petsalakis and Giannoula
Theodorakopoulos",
title = "The solvent effect on a styryl-bodipy derivative
functioning as an {AND} molecular logic gate",
journal = j-IJQC,
volume = "120",
number = "11",
pages = "e26181:1--e26181:??",
day = "5",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26181",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 February 2020",
}
@Article{Manonmani:2020:HHP,
author = "Gunasekaran Manonmani and Lakshmanan Sandhiya and
Kittusamy Senthilkumar",
title = "Hydrolysis of {HNSO$_2$}: a potential route for
atmospheric production of {H$_2$ SO$_4$} and {NH$_3$}",
journal = j-IJQC,
volume = "120",
number = "11",
pages = "e26182:1--e26182:??",
day = "5",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26182",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 February 2020",
}
@Article{Penotti:2020:NCB,
author = "Fabio E. Penotti and David L. Cooper and Peter B.
Karadakov and Robert Ponec",
title = "Nature of the chemical bonding in {D$_{3h}$}
{[MH$_3$M]$^+$} cations {(M = Be, Mg)}",
journal = j-IJQC,
volume = "120",
number = "11",
pages = "e26183:1--e26183:??",
day = "5",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26183",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 February 2020",
}
@Article{Abdeveiszadeh:2020:TIS,
author = "Zeinab Abdeveiszadeh and Siamak Noorizadeh",
title = "Theoretical investigation on the structure and
stability of some neutral noble gas compounds
containing {Xe--Xe} bond",
journal = j-IJQC,
volume = "120",
number = "11",
pages = "e26185:1--e26185:??",
day = "5",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26185",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 March 2020",
}
@Article{Bahar:2020:MOS,
author = "Mustafa Kemal Bahar and Fatih Ungan",
title = "Magneto-optical specifications of {Rosen--Morse}
quantum dot with screw dislocation",
journal = j-IJQC,
volume = "120",
number = "11",
pages = "e26186:1--e26186:??",
day = "5",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26186",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 February 2020",
}
@Article{Nasiri:2020:QMC,
author = "Saeed Nasiri and Mansour Zahedi",
title = "Quantum {Monte Carlo} study of ground and first
excited state of {C}, {N}, {O}, {F}, and {Ne} atoms
using {Slater--Jastrow-Backflow} wave function",
journal = j-IJQC,
volume = "120",
number = "11",
pages = "e26187:1--e26187:??",
day = "5",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26187",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 March 2020",
}
@Article{Salazar:2020:SIE,
author = "Sa{\'u}l J. C. Salazar and Humberto G. Laguna and
Vinod Prasad and Robin P. Sagar",
title = "{Shannon}-information entropy sum in the confined
hydrogenic atom",
journal = j-IJQC,
volume = "120",
number = "11",
pages = "e26188:1--e26188:??",
day = "5",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26188",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 February 2020",
}
@Article{Pena:2020:ABS,
author = "Jos{\'e} J. Pe{\~n}a and Jes{\'u}s Garc{\'\i}a-Ravelo
and Gerardo Ovando and Jes{\'u}s Morales",
title = "Approximate $l$-bound state solutions of $q$-deformed
exponential-type potentials",
journal = j-IJQC,
volume = "120",
number = "11",
pages = "e26189:1--e26189:??",
day = "5",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26189",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 February 2020",
}
@Article{Ehlert:2020:ACS,
author = "Christopher Ehlert and Xiaojing J. Liu and Ian P.
Hamilton",
title = "Au$_{21}$ cage structures and their magic number
tri-cations",
journal = j-IJQC,
volume = "120",
number = "11",
pages = "e26191:1--e26191:??",
day = "5",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26191",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 February 2020",
}
@Article{Estanon:2020:TDC,
author = "Carlos R. Esta{\~n}{\'o}n and Norberto Aquino and
David Puertas-Centeno and Jesus S. Dehesa",
title = "Two-dimensional confined hydrogen: an entropy and
complexity approach",
journal = j-IJQC,
volume = "120",
number = "11",
pages = "e26192:1--e26192:??",
day = "5",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26192",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 February 2020",
}
@Article{Hernandez-Martinez:2020:NDH,
author = "Laura Hern{\'a}ndez-Mart{\'\i}nez and Eric Br{\'e}mond
and Angel J. P{\'e}rez-Jim{\'e}nez and Emilio
San-Fabi{\'a}n and Carlo Adamo and Juan
C. Sancho-Garc{\'\i}a",
title = "Nonempirical (double-hybrid) density functionals
applied to atomic excitation energies: a systematic
basis set investigation",
journal = j-IJQC,
volume = "120",
number = "11",
pages = "e26193:1--e26193:??",
day = "5",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26193",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 March 2020",
}
@Article{So:2020:CEP,
author = "Yuri A. de Oliveira S{\'o} and M{\^o}nica de Abreu
Silva and Fernando M. Carvalho and Alessandra
S. Kiametis and Ricardo Gargano",
title = "Combining electronic properties and virtual screening
for the development of new antioxidants: {Trolox}-like
compounds as application example",
journal = j-IJQC,
volume = "120",
number = "11",
pages = "e26194:1--e26194:??",
day = "5",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26194",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 February 2020",
}
@Article{Mondal:2020:APA,
author = "Rintu Mondal and Debasis Mukhopadhyay",
title = "On the aspect of plane of appearance of {Jahn--Teller}
and {Renner--Teller} intersections in tetra-atomic
system- a case study with {HCNO$^+$}",
journal = j-IJQC,
volume = "120",
number = "11",
pages = "e26195:1--e26195:??",
day = "5",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26195",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:39 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 February 2020",
}
@Article{Anonymous:2020:CIVl,
author = "Anonymous",
title = "Cover Image, Volume 120, Issue 12",
journal = j-IJQC,
volume = "120",
number = "12",
pages = "e26241:1--e26241:??",
day = "15",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26241",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 May 2020",
}
@Article{Anonymous:2020:IIl,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "120",
number = "12",
pages = "e26271:1--e26271:??",
day = "15",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26271",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 May 2020",
}
@Article{Dreyse:2020:EDS,
author = "Paulina Dreyse and Mireya Santander-Nelli and David
Zambrano and Luis Rosales and Luis Sanhueza",
title = "Electron-donor substituents on the dppz-based ligands
to control luminescence from dark to bright emissive
state in {Ir(III)} complexes",
journal = j-IJQC,
volume = "120",
number = "12",
pages = "e26167:1--e26167:??",
day = "15",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26167",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 January 2020",
}
@Article{Jing:2020:CSP,
author = "Su-Hua Jing and Bin-Bin Wang and Xiao-Yun Zhou and
Ti-Xian Zeng",
title = "Comparative study of the photoassociation reaction of
{He + X$^+$ $ \to $ HeX$^+$ (X = H, D)}: Including
multiphoton transitions and dissociations",
journal = j-IJQC,
volume = "120",
number = "12",
pages = "e26196:1--e26196:??",
day = "15",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26196",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 February 2020",
}
@Article{Nabi:2020:EVM,
author = "Muskan Nabi and Dinesh C. Gupta",
title = "Effect of variation of metal and non-metal elements on
various properties of rare-earth-based inverse
perovskites {Gd$_3$XY (X = Ga, In and Y = B, N)}",
journal = j-IJQC,
volume = "120",
number = "12",
pages = "e26197:1--e26197:??",
day = "15",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26197",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 February 2020",
}
@Article{Olendski:2020:RTE,
author = "Oleg Olendski",
title = "{R{\'e}nyi} and {Tsallis} entropies of the {Dirichlet}
and {Neumann} one-dimensional quantum wells",
journal = j-IJQC,
volume = "120",
number = "12",
pages = "e26220:1--e26220:??",
day = "15",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26220",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 March 2020",
}
@Article{Kheirabadi:2020:CMK,
author = "Ramesh Kheirabadi and Mohammad Izadyar",
title = "Computational modeling of the kinetics and mechanism
of tellurium-based glutathione peroxidase mimic",
journal = j-IJQC,
volume = "120",
number = "12",
pages = "e26201:1--e26201:??",
day = "15",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26201",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 February 2020",
}
@Article{Zhu:2020:EES,
author = "Shuangfei Zhu and Qiang Gan and Nianshou Cheng and
Changgen Feng",
title = "Exploring the effects of solvents on an organic
explosive: Insights from the electron structure,
electrostatic potential, and conformational
transformations of
2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane",
journal = j-IJQC,
volume = "120",
number = "12",
pages = "e26202:1--e26202:??",
day = "15",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26202",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 March 2020",
}
@Article{Stemmle:2020:ECE,
author = "Christian Stemmle and Beate Paulus",
title = "Electron correlation effects in cobalt fluorides
{CoF$_n$}",
journal = j-IJQC,
volume = "120",
number = "12",
pages = "e26203:1--e26203:??",
day = "15",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26203",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 March 2020",
}
@Article{Redzepovic:2020:SDD,
author = "Izudin Redzepovi{\'c} and Yaping Mao and Zhao Wang and
Boris Furtula",
title = "{Steiner} degree distance indices: Chemical
applicability and bounds",
journal = j-IJQC,
volume = "120",
number = "12",
pages = "e26209:1--e26209:??",
day = "15",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26209",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 March 2020",
}
@Article{Huang:2020:IGM,
author = "Hong Huang and Xue Bai and Lijun Yang",
title = "Intriguing generative metabolism discovery of reactive
metabolite nitroso of lapatinib and relevant structural
modification",
journal = j-IJQC,
volume = "120",
number = "12",
pages = "e26210:1--e26210:??",
day = "15",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26210",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 March 2020",
}
@Article{Janbazi:2020:STH,
author = "Mehdi Janbazi and Yavar T. Azar and Farhood Ziaie and
Khashayar Ghandi and Ch{\'e}rif F. Matta and Muhammad
Shadman Lakmehsari",
title = "Structures, $g$-tensors, and hyperfine coupling
constants of {L}-$ \alpha $-alanine radicals in
radiation dosimetry: an ab initio molecular dynamics
simulation study",
journal = j-IJQC,
volume = "120",
number = "12",
pages = "e26211:1--e26211:??",
day = "15",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26211",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 March 2020",
}
@Article{Tavakol:2020:UOC,
author = "Hossein Tavakol and Fahimeh Hassani and Dana
Shahabi",
title = "Using {ONIOM} calculations to investigate the
abilities of simple and nitrogen, boron, sulfur-doped
carbon nanotubes in sensing of carbon monoxide",
journal = j-IJQC,
volume = "120",
number = "12",
pages = "e26214:1--e26214:??",
day = "15",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26214",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 March 2020",
}
@Article{Yoshizawa:2020:MDP,
author = "Terutaka Yoshizawa",
title = "A mathematical discussion of {Pons Viver}'s
implementation of {L{\"o}wdin}'s spin projection
operator",
journal = j-IJQC,
volume = "120",
number = "12",
pages = "e26215:1--e26215:??",
day = "15",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26215",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/bibnet/authors/l/lowdin-per-olov.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
note = "See \cite{PonsViver:2019:PIL}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 April 2020",
}
@Article{Sofi:2020:ISE,
author = "Shakeel Ahmad Sofi and Dinesh C. Gupta",
title = "Investigation of structural, elastic, thermophysical,
magneto-electronic, and transport properties of newly
tailored {Mn}-based {Heuslers}: a density functional
theory study",
journal = j-IJQC,
volume = "120",
number = "12",
pages = "e26216:1--e26216:??",
day = "15",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26216",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 March 2020",
}
@Article{Pan:2020:IAE,
author = "Yong Pan and Yuanhua Lin",
title = "Influence of alloying elements on the mechanical and
thermodynamic properties of {ZrB$_{12}$} ceramics from
first-principles calculations",
journal = j-IJQC,
volume = "120",
number = "12",
pages = "e26217:1--e26217:??",
day = "15",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26217",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 March 2020",
}
@Article{Gleeson:2020:TSE,
author = "Duangkamol Gleeson and Matthew Paul Gleeson",
title = "Theoretical studies to estimate the skin sensitization
potential of chemicals of the {Schiff} base domain",
journal = j-IJQC,
volume = "120",
number = "12",
pages = "e26218:1--e26218:??",
day = "15",
month = jun,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26218",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 March 2020",
}
@Article{Anonymous:2020:CIVm,
author = "Anonymous",
title = "Cover Image, Volume 120, Issue 13",
journal = j-IJQC,
volume = "120",
number = "13",
pages = "e26272:1--e26272:??",
day = "1",
month = jul,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26272",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 May 2020",
}
@Article{Anonymous:2020:IIm,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "120",
number = "13",
pages = "e26273:1--e26273:??",
day = "1",
month = jul,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26273",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 May 2020",
}
@Article{Ren:2020:CIT,
author = "Hai Chao Ren and Jiao Nan Yuan and Tu Nan Chen and
Gurudeeban Selvaraj and Satyavani Kaliamurthi and Xiu
Qing Zhang and Dong-Qing Wei and Guang Fu Ji and Zeng
Ming Zhang",
title = "Computational insights of two-dimensional infrared
spectroscopy under electric fields in
phosphorylcholine",
journal = j-IJQC,
volume = "120",
number = "13",
pages = "e26169:1--e26169:??",
day = "1",
month = jul,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26169",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 April 2020",
}
@Article{Surjan:2020:IFQ,
author = "P{\'e}ter R. Surj{\'a}n",
title = "Introducing the $ \gamma $ function in quantum
theory",
journal = j-IJQC,
volume = "120",
number = "13",
pages = "e26221:1--e26221:??",
day = "1",
month = jul,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26221",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
note = "See erratum \cite{Surjan:2022:EIF}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 April 2020",
}
@Article{Malloum:2020:BEI,
author = "Alhadji Malloum and Jean J. Fifen and Jeanet
Conradie",
title = "Binding energies and isomer distribution of neutral
acetonitrile clusters",
journal = j-IJQC,
volume = "120",
number = "13",
pages = "e26221:1--e26221:??",
day = "1",
month = jul,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26222",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 March 2020",
}
@Article{Devi:2020:DFT,
author = "Assa Aravindh Sasikala Devi and Sakari Pallaspuro and
Wei Cao and Mahesh Somani and Matti Alatalo and Marko
Huttula and Jukka K{\"o}mi",
title = "Density functional theory study of $ \omega $ phase in
steel with varied alloying elements",
journal = j-IJQC,
volume = "120",
number = "13",
pages = "e26223:1--e26223:??",
day = "1",
month = jul,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26223",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 March 2020",
}
@Article{Zhang:2020:SSB,
author = "Li-Juan Zhang and Lin-Yan Feng and He Bian and Ling
Pei and Da-Zhi Li and Hua-Jin Zhai",
title = "In search of the smallest boroxol-type heterocyclic
ring system: Planar hexagonal {B$_3$S$_3^+$} cluster
with double $ 6 \pi \slash 2 \sigma $ aromaticity",
journal = j-IJQC,
volume = "120",
number = "13",
pages = "e26229:1--e26229:??",
day = "1",
month = jul,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26229",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 March 2020",
}
@Article{Wang:2020:AID,
author = "Jiajun Wang and Shengcai Li and Fengyi Yun and Xin
Zhang and Qunxiang Li",
title = "Achieving indirect-to-direct band gap transition and
enhanced photocatalytic performance in blue phosphorene
through doping and strain",
journal = j-IJQC,
volume = "120",
number = "13",
pages = "e26230:1--e26230:??",
day = "1",
month = jul,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26230",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 March 2020",
}
@Article{Jiang:2020:SME,
author = "Diyou Jiang and Shuying Zhong and Wenbo Xiao and
Desheng Liu and Musheng Wu and Sanqiu Liu",
title = "Structural, mechanical, electronic, and thermodynamic
properties of pure tungsten metal under different
pressures: a first-principles study",
journal = j-IJQC,
volume = "120",
number = "13",
pages = "e26231:1--e26231:??",
day = "1",
month = jul,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26231",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 April 2020",
}
@Article{Zhang:2020:TDD,
author = "Bofeng Zhang and Hong Zhang and Jiahe Lin and Xinlu
Cheng",
title = "A time-dependent density functional study on optical
response in all-inorganic lead-halide perovskite
nanostructures",
journal = j-IJQC,
volume = "120",
number = "13",
pages = "e26232:1--e26232:??",
day = "1",
month = jul,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26232",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 April 2020",
}
@Article{Tirri:2020:CCN,
author = "Bernardino Tirri and Ilaria Ciofini and Juan C.
Sancho-Garc{\'\i}a and Carlo Adamo and {\'E}ric
Br{\'e}mond",
title = "Computation of covalent and noncovalent structural
parameters at low computational cost: Efficiency of the
{DH-SVPD} method",
journal = j-IJQC,
volume = "120",
number = "13",
pages = "e26233:1--e26233:??",
day = "1",
month = jul,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26233",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 April 2020",
}
@Article{Malloum:2020:TIS,
author = "Alhadji Malloum and Jean J. Fifen and Jeanet
Conradie",
title = "Theoretical infrared spectrum of the ethanol hexamer",
journal = j-IJQC,
volume = "120",
number = "13",
pages = "e26234:1--e26234:??",
day = "1",
month = jul,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26234",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed May 27 18:07:40 MDT 2020",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 April 2020",
}
@Article{Anonymous:2020:CIVn,
author = "Anonymous",
title = "Cover Image, Volume 120, Issue 14",
journal = j-IJQC,
volume = "120",
number = "14",
pages = "e26337:1--e26337:??",
day = "15",
month = jul,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26337",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:54 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 June 2020",
}
@Article{Anonymous:2020:IIn,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "120",
number = "14",
pages = "e26338:1--e26338:??",
day = "15",
month = jul,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26338",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:54 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 June 2020",
}
@Article{Goodwin:2020:SAC,
author = "Conrad A. P. Goodwin and Fabrizio Ortu and Daniel
Reta",
title = "Strangely attractive: Collaboration and feedback in
the field of molecular magnetism",
journal = j-IJQC,
volume = "120",
number = "14",
pages = "e26248:1--e26248:??",
day = "15",
month = jul,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26248",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:54 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 April 2020",
}
@Article{Teng:2020:TSN,
author = "Yunyang Teng and Qi Sheng and Hui Weng and Zhongjun
Zhou and Xuri Huang and Zhiru Li and Tao Zhang",
title = "Theoretical study of a novel organic electride with
large nonlinear optical responses",
journal = j-IJQC,
volume = "120",
number = "14",
pages = "e26235:1--e26235:??",
day = "15",
month = jul,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26235",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:54 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 April 2020",
}
@Article{Tang:2020:DFT,
author = "Jing Tang and Dong-Hui Xu and Xin Wang and Laicai Li
and Xiang-Yang Liu and Xin-Tong Su and Jianmin Guo and
Bin Zhai",
title = "A density functional theory study of the
stereoselectivity of {Cu(OTf)$_2$}-catalyzed $ [3 + 2]$
cycloaddition of trifluoromethylated
{$N$}-acylhydrazones and isoprene: a concerted
asynchronous mechanism",
journal = j-IJQC,
volume = "120",
number = "14",
pages = "e26236:1--e26236:??",
day = "15",
month = jul,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26236",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:54 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 April 2020",
}
@Article{Senami:2020:IHB,
author = "Masato Senami and Keito Ito",
title = "Identification of hydrogen bonds using quantum
electrodynamics",
journal = j-IJQC,
volume = "120",
number = "14",
pages = "e26237:1--e26237:??",
day = "15",
month = jul,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26237",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:54 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 April 2020",
}
@Article{Tsai:2020:NDB,
author = "Cheng-Cheng Tsai and Zhi-Yao Tsai and Ming-Yu Tseng
and Wei-Ping Hu",
title = "A new database and benchmark of the bond energies of
noble-gas-containing molecules",
journal = j-IJQC,
volume = "120",
number = "14",
pages = "e26238:1--e26238:??",
day = "15",
month = jul,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26238",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:54 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 April 2020",
}
@Article{Singh:2020:DFT,
author = "Ram Singh and Prakash Biswas and Prateek K. Jha",
title = "Density functional theory investigation of structure,
stability, and glycerol\slash hydrogen adsorption on
{Cu}, {Cu--Zn}, and {Cu--ZnO} clusters",
journal = j-IJQC,
volume = "120",
number = "14",
pages = "e26239:1--e26239:??",
day = "15",
month = jul,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26239",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:54 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 April 2020",
}
@Article{Zhu:2020:RGP,
author = "Lin Zhu and Yu Ying He and Li Guang Jiao and Yuan
Cheng Wang and Yew Kam Ho",
title = "Revisiting the generalized pseudospectral method:
Radial expectation values, fine structure, and
hyperfine splitting of confined atom",
journal = j-IJQC,
volume = "120",
number = "14",
pages = "e26245:1--e26245:??",
day = "15",
month = jul,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26245",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:54 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 April 2020",
}
@Article{Amadi:2020:SEF,
author = "Precious O. Amadi and Akpan N. Ikot and Alalibo T.
Ngiangia and Uduakobong S. Okorie and Gaotsiwe
J. Rampho and Hewa Y. Abdullah",
title = "{Shannon} entropy and {Fisher} information for
screened {Kratzer} potential",
journal = j-IJQC,
volume = "120",
number = "14",
pages = "e26246:1--e26246:??",
day = "15",
month = jul,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26246",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:54 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 April 2020",
}
@Article{Lembinen:2020:CCL,
author = "Meeri Lembinen and Ergo N{\~o}mmiste and Heigo Ers and
Borja Docampo-{\'A}lvarez and Jaanus Kruusma and Enn
Lust and Vladislav B. Ivanistsev",
title = "Calculation of core-level electron spectra of ionic
liquids",
journal = j-IJQC,
volume = "120",
number = "14",
pages = "e26247:1--e26247:??",
day = "15",
month = jul,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26247",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:54 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 May 2020",
}
@Article{Li:2020:RAS,
author = "Xiaoyan Li and Jiabin Liu and Qiao-Chu Zhang and
Wenjing Zhang and Yu Lan",
title = "Reagent addition sequence and equivalent in
{$N$}-heterocyclic carbene-catalyzed nonpolar inversion
enable conversion from aldimine to benzoxazole",
journal = j-IJQC,
volume = "120",
number = "14",
pages = "e26249:1--e26249:??",
day = "15",
month = jul,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26249",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:54 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 April 2020",
}
@Article{Anonymous:2020:CIVo,
author = "Anonymous",
title = "Cover Image, Volume 120, Issue 15",
journal = j-IJQC,
volume = "120",
number = "15",
pages = "e26345:1--e26345:??",
day = "5",
month = aug,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26345",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:54 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 June 2020",
}
@Article{Anonymous:2020:IIo,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "120",
number = "15",
pages = "e26346:1--e26346:??",
day = "5",
month = aug,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26346",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:54 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 June 2020",
}
@Article{Yang:2020:MKE,
author = "Yu-Qi Yang and Wei Zhang and Ming-Shuai Deng and
Xiu-Mei Pan and Feng-Yang Bai and Lei Tan",
title = "Mechanism, kinetics, and environmental assessment of
{OH}-initiated transformation of {CTDE} in the
atmosphere",
journal = j-IJQC,
volume = "120",
number = "15",
pages = "e26250:1--e26250:??",
day = "5",
month = aug,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26250",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:54 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 April 2020",
}
@Article{Hou:2020:HTB,
author = "Mingchang Hou and Zhenbo Liu and Qingzhong Li",
title = "The $ \pi $-hole tetrel bond between {X$_2$ TO} and
{CO$_2$}: Substituent effects and its potential
adsorptivity for {CO$_2$}",
journal = j-IJQC,
volume = "120",
number = "15",
pages = "e26251:1--e26251:??",
day = "5",
month = aug,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26251",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:54 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 April 2020",
}
@Article{Zhang:2020:CSR,
author = "Jing Zhang and Qingli Zhang and Zhenyuan Zhu and
Bingkai Wang",
title = "Computational study on the {Rh}-catalyzed
chemodivergent oxidative annulation of benzamides and
enynes",
journal = j-IJQC,
volume = "120",
number = "15",
pages = "e26252:1--e26252:??",
day = "5",
month = aug,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26252",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:54 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 May 2020",
}
@Article{Majid:2020:TDD,
author = "Abdul Majid and Maryam Sana and Salah Ud-Din Khan and
Naeem Ahmad",
title = "Time-dependent density functional theory
investigations on structural modification in
carbazole-based organic photosensitizers to improve
electron injection in dye-sensitized solar cell",
journal = j-IJQC,
volume = "120",
number = "15",
pages = "e26253:1--e26253:??",
day = "5",
month = aug,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26253",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:54 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 April 2020",
}
@Article{Albrecht-Schmitt:2020:TEC,
author = "Thomas E. Albrecht-Schmitt and David E. Hobart and
Dayan P{\'a}ez-Hern{\'a}ndez and Cristian Celis-Barros",
title = "Theoretical examination of covalency in berkelium
{(IV)} carbonate complexes",
journal = j-IJQC,
volume = "120",
number = "15",
pages = "e26254:1--e26254:??",
day = "5",
month = aug,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26254",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:54 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 April 2020",
}
@Article{Carrier:2020:BAE,
author = "Laurie Carrier and Charles-{\'E}mile Fecteau and Paul
A. Johnson",
title = "{Bethe} ansatz of electrons as a mean-field
wavefunction for chemical systems",
journal = j-IJQC,
volume = "120",
number = "15",
pages = "e26255:1--e26255:??",
day = "5",
month = aug,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26255",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:54 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 May 2020",
}
@Article{Alcoba:2020:IDC,
author = "Diego R. Alcoba and Alicia Torre and Luis Lain and
Ofelia B. O{\~n}a and El{\'\i}as R{\'\i}os and Gustavo
E. Massaccesi",
title = "Incorporating dynamic correlation into the variational
determination method of the second-order reduced
density matrix in the doubly occupied configuration
interaction space",
journal = j-IJQC,
volume = "120",
number = "15",
pages = "e26256:1--e26256:??",
day = "5",
month = aug,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26256",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:54 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 April 2020",
}
@Article{Roy:2020:TIA,
author = "Lisa Roy",
title = "Theoretical investigation of an acid catalyst for
viable release of {H$_2$} from {BN} nanotubes: a local
pair natural orbital coupled cluster approach",
journal = j-IJQC,
volume = "120",
number = "15",
pages = "e26257:1--e26257:??",
day = "5",
month = aug,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26257",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:54 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 April 2020",
}
@Article{Forgionny:2020:TDE,
author = "Ang{\'e}lica Forgionny and Nancy Y. Acelas and Carlos
Jimenez-Orozco and Elizabeth Fl{\'o}rez",
title = "Toward the design of efficient adsorbents for
{Hg$^{2+}$} removal: Molecular and thermodynamic
insights",
journal = j-IJQC,
volume = "120",
number = "15",
pages = "e26258:1--e26258:??",
day = "5",
month = aug,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26258",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:54 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 May 2020",
}
@Article{Imran:2020:EMI,
author = "Muhammad Imran and Shehnaz Akhter and Zahid Iqbal",
title = "{Edge Mostar} index of chemical structures and
nanostructures using graph operations",
journal = j-IJQC,
volume = "120",
number = "15",
pages = "e26259:1--e26259:??",
day = "5",
month = aug,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26259",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:54 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 May 2020",
}
@Article{Anonymous:2020:CIVp,
author = "Anonymous",
title = "Cover Image, Volume 120, Issue 16",
journal = j-IJQC,
volume = "120",
number = "16",
pages = "e26384:1--e26384:??",
day = "15",
month = aug,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26384",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 July 2020",
}
@Article{Anonymous:2020:IIp,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "120",
number = "16",
pages = "e26385:1--e26385:??",
day = "15",
month = aug,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26385",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 July 2020",
}
@Article{Zakharov:2020:EPE,
author = "Anton B. Zakharov and Vladimir V. Ivanov and Ludwik
Adamowicz",
title = "Electronic perturbation effects in the presence of
electric field for $ \pi $-conjugated systems: an
electron-correlation study",
journal = j-IJQC,
volume = "120",
number = "16",
pages = "e26260:1--e26260:??",
day = "15",
month = aug,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26260",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2020",
}
@Article{deLima:2020:CMR,
author = "Filipe Belarmino de Lima and Gessenildo Pereira
Rodrigues and Juracy Regis de Lucena J{\'u}nior and
Elizete Ventura and Rui Fausto and Igor Reva and Silmar
Andrade do Monte",
title = "A comparative multi-reference configuration
interaction study of the low-lying states of two thione
isomers of thiophenol",
journal = j-IJQC,
volume = "120",
number = "16",
pages = "e26263:1--e26263:??",
day = "15",
month = aug,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26263",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 June 2020",
}
@Article{Ghashghaee:2020:HIC,
author = "Mohammad Ghashghaee and Mehdi Ghambarian",
title = "Highly improved carbon dioxide sensitivity and
selectivity of black phosphorene sensor by vacancy
doping: a quantum chemical perspective",
journal = j-IJQC,
volume = "120",
number = "16",
pages = "e26265:1--e26265:??",
day = "15",
month = aug,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26265",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2020",
}
@Article{Oliveira:2020:HSH,
author = "Alan Leone de Araujo Oliveira and M{\^o}nica de Abreu
Silva and Fernando Pirani and Luiz Guilherme Machado de
Macedo and Ricardo Gargano",
title = "Hydrogen sulphide {H$_2$S} and noble gases {(Ng = He,
Ne, Ar, Kr, Xe, Rn)} complexes: a theoretical study of
their dynamics, spectroscopy, and interactions",
journal = j-IJQC,
volume = "120",
number = "16",
pages = "e26266:1--e26266:??",
day = "15",
month = aug,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26266",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 May 2020",
}
@Article{Muhammady:2020:FSD,
author = "Shibghatullah Muhammady and Fatimah A. Noor and Rena
Widita and Yudi Darma",
title = "Ferromagnetism and structural deformation in monolayer
alpha lead oxide induced by {N} and {F} doping: New
insights from first principles",
journal = j-IJQC,
volume = "120",
number = "16",
pages = "e26268:1--e26268:??",
day = "15",
month = aug,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26268",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 June 2020",
}
@Article{Sakagami:2020:HDA,
author = "Hiroki Sakagami and Masanori Tachikawa and Takayoshi
Ishimoto",
title = "{Hydrogen\slash} deuterium adsorption and absorption
properties on and in palladium using a combined plane
wave and localized basis set method",
journal = j-IJQC,
volume = "120",
number = "16",
pages = "e26275:1--e26275:??",
day = "15",
month = aug,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26275",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 May 2020",
}
@Article{Yang:2020:IPS,
author = "Xiao-Yong Yang",
title = "Is it possible to synthesize {MNg$_2^{2+}$
(Sb$_2$F$_{11}^{-1}$)$_2$ (Ng = Ar, He, He; M = Au, Ga,
Cu)} bulk salt compounds?",
journal = j-IJQC,
volume = "120",
number = "16",
pages = "e26246:1--e26246:??",
day = "15",
month = aug,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26276",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 June 2020",
}
@Article{Anonymous:2020:CIVq,
author = "Anonymous",
title = "Cover Image, Volume 120, Issue 17",
journal = j-IJQC,
volume = "120",
number = "17",
pages = "e26395:1--e26395:??",
day = "1",
month = sep,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26395",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 July 2020",
}
@Article{Anonymous:2020:IIq,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "120",
number = "17",
pages = "e26396:1--e26396:??",
day = "1",
month = sep,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26396",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 July 2020",
}
@Article{Shaw:2020:CPG,
author = "Robert A. Shaw",
title = "The completeness properties of {Gaussian}-type
orbitals in quantum chemistry",
journal = j-IJQC,
volume = "120",
number = "17",
pages = "e26264:1--e26264:??",
day = "1",
month = sep,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26264",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 June 2020",
}
@Article{Ramirez-Montes:2020:LTF,
author = "Luz Ram{\'\i}rez-Montes and William
L{\'o}pez-P{\'e}rez and Rafael
Gonz{\'a}lez-Hern{\'a}ndez and Carlos Pinilla",
title = "Large thermoelectric figure of merit in hexagonal
phase of {2D} selenium and tellurium",
journal = j-IJQC,
volume = "120",
number = "17",
pages = "e26267:1--e26267:??",
day = "1",
month = sep,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26267",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 June 2020",
}
@Article{Joseph:2020:IPT,
author = "Huiet V. Joseph and Wallace D. Derricotte",
title = "Intramolecular proton transfer in the isomerization of
hydroxyacetone: Characterization based on reaction
force analysis and the bond fragility spectrum",
journal = j-IJQC,
volume = "120",
number = "17",
pages = "e26269:1--e26269:??",
day = "1",
month = sep,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26269",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 June 2020",
}
@Article{Ghorai:2020:ISS,
author = "Sankar Ghorai and Pulak Naskar and Pinaki Chaudhury",
title = "An investigation on the structure, spectroscopy, and
thermodynamic aspects of {Cl$_2^{( - 1)}$ (H$_2$O)$_n$}
clusters: a combined {Parallel} tempering and {DFT}
based study",
journal = j-IJQC,
volume = "120",
number = "17",
pages = "e26270:1--e26270:??",
day = "1",
month = sep,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26270",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 June 2020",
}
@Article{Amini:2020:ADD,
author = "Samad Amini and Seyed Mohammad Azami",
title = "Asymmetric deformation density analysis in carbon
nanotubes",
journal = j-IJQC,
volume = "120",
number = "17",
pages = "e26277:1--e26277:??",
day = "1",
month = sep,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26277",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 June 2020",
}
@Article{Sarkar:2020:HBI,
author = "Ranjini Sarkar and Tarun Kumar Kundu",
title = "Hydrogen bond interactions of hydrated aluminum
nitrate with {PVDF}, {PVDF-TrFE}, and {PVDF-HFP}: a
density functional theory-based illustration",
journal = j-IJQC,
volume = "120",
number = "17",
pages = "e26328:1--e26328:??",
day = "1",
month = sep,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26278",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 June 2020",
}
@Article{Zhang:2020:DFT,
author = "Shiguo Zhang and Yan Zhang and Yun Zhang and Ziyan
Feng and Caihong Wang and He Bian and Jinshe Chen",
title = "A density functional theory study on the atmospheric
reaction of {CH$_3$O$_2$} with {HS}: Mechanism and
kinetics",
journal = j-IJQC,
volume = "120",
number = "17",
pages = "e26330:1--e26330:??",
day = "1",
month = sep,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26330",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 June 2020",
}
@Article{Ali:2020:RTI,
author = "Akbar Ali",
title = "Remarks on topological indices of carbon nanocones and
nanotori",
journal = j-IJQC,
volume = "120",
number = "17",
pages = "e26331:1--e26331:??",
day = "1",
month = sep,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26331",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 June 2020",
}
@Article{Anonymous:2020:CIVr,
author = "Anonymous",
title = "Cover Image, Volume 120, Issue 18",
journal = j-IJQC,
volume = "120",
number = "18",
pages = "e26420:1--e26420:??",
day = "15",
month = sep,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26420",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 August 2020",
}
@Article{Anonymous:2020:IIr,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "120",
number = "18",
pages = "e26421:1--e26421:??",
day = "15",
month = sep,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26421",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 August 2020",
}
@Article{Morgante:2020:DDT,
author = "Pierpaolo Morgante and Roberto Peverati",
title = "The devil in the details: a tutorial review on some
undervalued aspects of density functional theory
calculations",
journal = j-IJQC,
volume = "120",
number = "18",
pages = "e26332:1--e26332:??",
day = "15",
month = sep,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26332",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 June 2020",
}
@Article{Buzzanca:2020:ICE,
author = "Marissa Buzzanca and Brandon Brummeyer and Jonathan H.
Gutow",
title = "Improving convergence of experimental and computed
vertical ionization energies using the ionization
potential equation-of-motion coupled-cluster with
singles and doubles method",
journal = j-IJQC,
volume = "120",
number = "18",
pages = "e26261:1--e26261:??",
day = "15",
month = sep,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26261",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 June 2020",
}
@Article{Wan:2020:TSP,
author = "Zhehong Wan and Zenan Lin and Jiahui Peng and Wei Chen
and Xiaohan Li and Xiaohui Chen",
title = "Theoretical study of propylene epoxidation
heterogeneous-homogeneous mechanism over {MoO$_x$
/SiO$_2$} catalyst",
journal = j-IJQC,
volume = "120",
number = "18",
pages = "e26328:1--e26328:??",
day = "15",
month = sep,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26328",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 July 2020",
}
@Article{Raza:2020:BZI,
author = "Zahid Raza and Akbar Ali",
title = "Bounds on the {Zagreb} indices for molecular $(n,m)$-graphs",
journal = j-IJQC,
volume = "120",
number = "18",
pages = "e26333:1--e26333:??",
day = "15",
month = sep,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26333",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 June 2020",
}
@Article{Wang:2020:CEI,
author = "Guangfu Wang and Lixia Yan and Shahid Zaman and Minjie
Zhang",
title = "The connective eccentricity index of graphs and its
applications to octane isomers and benzenoid
hydrocarbons",
journal = j-IJQC,
volume = "120",
number = "18",
pages = "e26334:1--e26334:??",
day = "15",
month = sep,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26334",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 July 2020",
}
@Article{Diniakhmetova:2020:RFC,
author = "Diana R. Diniakhmetova and Anna K. Friesen and Sergey
V. Kolesov",
title = "Reactions of fullerene {C$_{60}$} with methyl
methacrylate radicals: a density functional theory
study",
journal = j-IJQC,
volume = "120",
number = "18",
pages = "e26335:1--e26335:??",
day = "15",
month = sep,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26335",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 July 2020",
}
@Article{Chen:2020:ESR,
author = "Chang-Yuan Chen and Xiao-Hua Wang and Yuan You and
Guo-Hua Sun and Shi-Hai Dong",
title = "Exact solutions of the rigid rotor in the electric
field",
journal = j-IJQC,
volume = "120",
number = "18",
pages = "e26336:1--e26336:??",
day = "15",
month = sep,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26336",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 June 2020",
}
@Article{Lu:2020:TIT,
author = "Nan Lu and Xiaozheng Lan and Chengxia Miao and Ping
Qian",
title = "Theoretical investigation on transformation of
{Cr(II)} to {Cr(V)} complexes bearing
tetra-{N}-heterocyclic carbene and group transfer
reactivity",
journal = j-IJQC,
volume = "120",
number = "18",
pages = "e26340:1--e26340:??",
day = "15",
month = sep,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26340",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 July 2020",
}
@Article{Darvishnejad:2020:DFT,
author = "Mohammad Hossein Darvishnejad and Adel Reisi-Vanani",
title = "Density functional theory study of {CO$_2$} capture
and storage promotion using manipulation of graphyne by
$ 3 d$ and $ 4 d$ transition metals",
journal = j-IJQC,
volume = "120",
number = "18",
pages = "e26342:1--e26342:??",
day = "15",
month = sep,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26342",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 June 2020",
}
@Article{Zhang:2020:MSP,
author = "Yujin Zhang and Jiancai Leng and Wei Hu",
title = "A multiscale study on photophysical properties of a
novel fluorescent probe for imaging amyloid-$ \beta $
in {Alzheimer}'s disease",
journal = j-IJQC,
volume = "120",
number = "18",
pages = "e26344:1--e26344:??",
day = "15",
month = sep,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26344",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:55 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 July 2020",
}
@Article{Anonymous:2020:CIVs,
author = "Anonymous",
title = "Cover Image, Volume 120, Issue 19",
journal = j-IJQC,
volume = "120",
number = "19",
pages = "e26465:1--e26465:??",
day = "5",
month = oct,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26465",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 August 2020",
}
@Article{Anonymous:2020:IIs,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "120",
number = "19",
pages = "e26466:1--e26466:??",
day = "5",
month = oct,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26466",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 August 2020",
}
@Article{Semenov:2020:NSS,
author = "Valentin A. Semenov and Dmitry O. Samultsev and Leonid
B. Krivdin",
title = "{$^1$H} and {$^{13}$C} {NMR} spectra of {Strychnos}
alkaloids: Selected {NMR} updates",
journal = j-IJQC,
volume = "120",
number = "19",
pages = "e26348:1--e26348:??",
day = "5",
month = oct,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26348",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 July 2020",
}
@Article{Mendoza-Wilson:2020:IBP,
author = "Ana M. Mendoza-Wilson and Ren{\'e} R.
Balandr{\'a}n-Quintana",
title = "Interactions between procyanidin oligomers and the
active form of matrix metalloproteinase-7: a
theoretical insight",
journal = j-IJQC,
volume = "120",
number = "19",
pages = "e26349:1--e26349:??",
day = "5",
month = oct,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26349",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 July 2020",
}
@Article{Pedrajas:2020:BDM,
author = "Elena Pedrajas and Jos{\'e} A. Pino-Chamorro and
Montserrat Ferrer and M. Jes{\'u}s
Fern{\'a}ndez-Trujillo and Rosa Llusar and Manuel
Mart{\'\i}nez and Manuel G. Basallote and Andr{\'e}s
G. Algarra",
title = "Benchmarking of {DFT} methods using experimental free
energies and volumes of activation for the
cycloaddition of alkynes to cuboidal {Mo$_3$ S$_4$}
clusters",
journal = j-IJQC,
volume = "120",
number = "19",
pages = "e26353:1--e26353:??",
day = "5",
month = oct,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26353",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 June 2020",
}
@Article{Yang:2020:EHR,
author = "Jieqiong Yang and Dongzhi Liu and Ting Lu and Haiya
Sun and Wei Li and Thomas T. Testoff and Xueqin Zhou
and Lichang Wang",
title = "Effects of heterocyclic ring and amino-ethyl-amino
group on the electronic and photophysical properties of
a triphenylamine-pyrimidine dye",
journal = j-IJQC,
volume = "120",
number = "19",
pages = "e26355:1--e26355:??",
day = "5",
month = oct,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26355",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 July 2020",
}
@Article{Ali:2020:MPF,
author = "Malak Azmat Ali and G. Murtaza and Afzal Khan and Eman
Algrafy and Asif Mahmood and Shahid M. Ramay",
title = "Magnetoelectronic properties of ferromagnetic
compounds {Rb$_2$TaZ$_6$ (Z = Cl, Br)} for possible
spintronic applications",
journal = j-IJQC,
volume = "120",
number = "19",
pages = "e26357:1--e26357:??",
day = "5",
month = oct,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26357",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 June 2020",
}
@Article{Cruz:2020:LBN,
author = "Roberto Cruz and Frank Duque and Juan Rada",
title = "Lower bounds for the number of inlets of hexagonal
systems",
journal = j-IJQC,
volume = "120",
number = "19",
pages = "e26358:1--e26358:??",
day = "5",
month = oct,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26358",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 July 2020",
}
@Article{Lancheros:2020:MRR,
author = "Andres Lancheros and Ximena Zarate and Eduardo
Schott",
title = "Magnetic response and its relation to the keto-enol
tautomerism of
3,3'-(1,4-phenylene)bis(pentane-2,4-dione):
Experimental and theoretical insights",
journal = j-IJQC,
volume = "120",
number = "19",
pages = "e26360:1--e26360:??",
day = "5",
month = oct,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26360",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 July 2020",
}
@Article{Li:2020:EUS,
author = "Shuman Li and Alireza Azizi and Steven R. Kirk and
Samantha Jenkins",
title = "An explanation of the unusual strength of the hydrogen
bond in small water clusters",
journal = j-IJQC,
volume = "120",
number = "19",
pages = "e26361:1--e26361:??",
day = "5",
month = oct,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26361",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 June 2020",
}
@Article{Slavova:2020:SCM,
author = "Sofia Slavova and Venelin Enchev",
title = "Self-catalytic mechanism of prebiotic reactions: From
formamide to purine bases",
journal = j-IJQC,
volume = "120",
number = "19",
pages = "e26362:1--e26362:??",
day = "5",
month = oct,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26362",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 July 2020",
}
@Article{Lee:2020:TSC,
author = "Kyungeon Lee and Dongwook Kim",
title = "A theoretical study of carbazole dimers: Does
carbazole form an excimer that undermines the
performance of organic light emitting diodes?",
journal = j-IJQC,
volume = "120",
number = "19",
pages = "e26363:1--e26363:??",
day = "5",
month = oct,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26363",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 July 2020",
}
@Article{Anonymous:2020:CIVt,
author = "Anonymous",
title = "Cover Image, Volume 120, Issue 20",
journal = j-IJQC,
volume = "120",
number = "20",
pages = "e26484:1--e26484:??",
day = "15",
month = oct,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26484",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 September 2020",
}
@Article{Anonymous:2020:IIt,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "120",
number = "20",
pages = "e26485:1--e26485:??",
day = "15",
month = oct,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26485",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 September 2020",
}
@Article{Anonymous:2020:SIM,
author = "Anonymous",
title = "Special issue on {MERCURY}",
journal = j-IJQC,
volume = "120",
number = "20",
pages = "e26481:1--e26481:??",
day = "15",
month = oct,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26481",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 September 2020",
}
@Article{Ball:2020:EUS,
author = "K. Aurelia Ball and Kedan He and Heidi P.
Hendrickson",
title = "Engaging undergraduate students in computational
chemistry research: a tutorial for new assistant
professors",
journal = j-IJQC,
volume = "120",
number = "20",
pages = "e26341:1--e26341:??",
day = "15",
month = oct,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26341",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 June 2020",
}
@Article{Evans:2020:UWE,
author = "Rebecca Evans and Madison Perchik and Caroline Magee
and Mauricio Cafiero",
title = "Undergraduate women empowering women in computational
chemistry: Three perspectives",
journal = j-IJQC,
volume = "120",
number = "20",
pages = "e26354:1--e26354:??",
day = "15",
month = oct,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26354",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 June 2020",
}
@Article{Shields:2020:MHD,
author = "George C. Shields and Scott E. Feller",
title = "Maintaining a high degree of research productivity at
a predominately undergraduate institution as your
career advances",
journal = j-IJQC,
volume = "120",
number = "20",
pages = "e26370:1--e26370:??",
day = "15",
month = oct,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26370",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 July 2020",
}
@Article{Leonardi:2020:PFS,
author = "Angelina Leonardi and Heather M. Ricker and Ariel G.
Gale and Benjamin T. Ball and Tuguldur T. Odbadrakh and
George C. Shields and Juan G. Navea",
title = "Particle formation and surface processes on
atmospheric aerosols: a review of applied quantum
chemical calculations",
journal = j-IJQC,
volume = "120",
number = "20",
pages = "e26350:1--e26350:??",
day = "15",
month = oct,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26350",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 June 2020",
}
@Article{McDonald:2020:BCU,
author = "Ashley Ringer McDonald and Jessica A. Nash and Paul S.
Nerenberg and K. Aurelia Ball and Olaseni Sode and
Jonathon J. {Foley IV} and Theresa L. Windus and
T. Daniel Crawford",
title = "Building capacity for undergraduate education and
training in computational molecular science: a
collaboration between the {MERCURY} consortium and the
{Molecular Sciences Software Institute}",
journal = j-IJQC,
volume = "120",
number = "20",
pages = "e26359:1--e26359:??",
day = "15",
month = oct,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26359",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 July 2020",
}
@Article{Nagan:2020:ULW,
author = "Maria C. Nagan",
title = "Using a lab wiki for longevity and knowledge transfer
in undergraduate research",
journal = j-IJQC,
volume = "120",
number = "20",
pages = "e26262:1--e26262:??",
day = "15",
month = oct,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26262",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2020",
}
@Article{Shields:2020:TYE,
author = "George C. Shields",
title = "Twenty years of exceptional success: the molecular
education and research consortium in undergraduate
computational chemistry {(MERCURY)}",
journal = j-IJQC,
volume = "120",
number = "20",
pages = "e26274:1--e26274:??",
day = "15",
month = oct,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26274",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 June 2020",
}
@Article{Patel:2020:LES,
author = "Megha Patel and Jiayun Zhong and Konrad S.
Gomez-Haibach and Maria A. Gomez and Graham King",
title = "Low-energy {Sr$_2$MSbO$_{5.5}$} {(M = Ca and Sr)}
structures show significant distortions near oxygen
vacancies",
journal = j-IJQC,
volume = "120",
number = "20",
pages = "e26356:1--e26356:??",
day = "15",
month = oct,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26356",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 June 2020",
}
@Article{Sumner:2020:ETM,
author = "Isaiah Sumner and Hannah Anthony",
title = "Electron trajectories in molecular orbitals",
journal = j-IJQC,
volume = "120",
number = "20",
pages = "e26371:1--e26371:??",
day = "15",
month = oct,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26371",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 July 2020",
}
@Article{Phillips:2020:SEP,
author = "James A. Phillips and Anna R. Ley and Patrick W.
Treacy and Benjamin M. Wahl and Brittany C. Zehner and
Kelling J. Donald and Samuel Gillespie",
title = "Structural and energetic properties of
{RMX$_3$-NH$_3$} complexes",
journal = j-IJQC,
volume = "120",
number = "20",
pages = "e26383:1--e26383:??",
day = "15",
month = oct,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26383",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 August 2020",
}
@Article{Gale:2020:CAW,
author = "Ariel G. Gale and Tuguldur T. Odbadrakh and George C.
Shields",
title = "Catalytic activity of water molecules in gas-phase
glycine dimerization",
journal = j-IJQC,
volume = "120",
number = "20",
pages = "e26469:1--e26469:??",
day = "15",
month = oct,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26469",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 September 2020",
}
@Article{Halbert:2020:CIV,
author = "Lo{\"\i}c Halbert and Ma{\l}gorzata Olejniczak and
Val{\'e}rie Vallet and Andr{\'e} Severo Pereira Gomes",
title = "Cover Image, Volume 120, Issue 21",
journal = j-IJQC,
volume = "120",
number = "21",
pages = "e26496:1--e26496:??",
day = "1",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26496",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 October 2020",
}
@Article{Anonymous:2020:IIu,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "120",
number = "21",
pages = "e26497:1--e26497:??",
day = "1",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26497",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 October 2020",
}
@Article{Wasserman:2020:QEE,
author = "Adam Wasserman and Michele Pavanello",
title = "Quantum embedding electronic structure methods",
journal = j-IJQC,
volume = "120",
number = "21",
pages = "e26495:1--e26495:??",
day = "1",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26495",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 October 2020",
}
@Article{Mosquera:2020:QEM,
author = "Mart{\'\i}n A. Mosquera and Leighton O. Jones and Mark
A. Ratner and George C. Schatz",
title = "Quantum embedding for material chemistry based on
domain separation and open subsystems",
journal = j-IJQC,
volume = "120",
number = "21",
pages = "e26184:1--e26184:??",
day = "1",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26184",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 February 2020",
}
@Article{Dohn:2020:MEE,
author = "Asmus O. Dohn",
title = "Multiscale electrostatic embedding simulations for
modeling structure and dynamics of molecules in
solution: a tutorial review",
journal = j-IJQC,
volume = "120",
number = "21",
pages = "e26343:1--e26343:??",
day = "1",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26343",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 July 2020",
}
@Article{Grimmel:2020:IWG,
author = "Stephanie A. Grimmel and Tiago Q. Teodoro and Lucas
Visscher",
title = "Is it worthwhile to go beyond the local-density
approximation in subsystem density functional theory?",
journal = j-IJQC,
volume = "120",
number = "21",
pages = "e26111:1--e26111:??",
day = "1",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26111",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 December 2019",
}
@Article{Senjean:2020:CED,
author = "Bruno Senjean and Emmanuel Fromager",
title = "{$N$}-centered ensemble density-functional theory for
open systems",
journal = j-IJQC,
volume = "120",
number = "21",
pages = "e26190:1--e26190:??",
day = "1",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26190",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 February 2020",
}
@Article{Jiang:2020:VRD,
author = "Kaili Jiang and Mart{\'\i}n A. Mosquera and Yan Oueis
and Adam Wasserman",
title = "Virial relations in density embedding",
journal = j-IJQC,
volume = "120",
number = "21",
pages = "e26204:1--e26204:??",
day = "1",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26204",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 March 2020",
}
@Article{Halbert:2020:ISE,
author = "Lo{\"\i}c Halbert and Ma{\l}gorzata Olejniczak and
Val{\'e}rie Vallet and Andr{\'e} Severo Pereira Gomes",
title = "Investigating solvent effects on the magnetic
properties of molybdate ions ({MoO$_4^{2-}$}) with
relativistic embedding",
journal = j-IJQC,
volume = "120",
number = "21",
pages = "e26207:1--e26207:??",
day = "1",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26207",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 March 2020",
}
@Article{Scholz:2020:AER,
author = "Linus Scholz and Johannes T{\"o}lle and Johannes
Neugebauer",
title = "Analysis of environment response effects on excitation
energies within subsystem-based time-dependent
density-functional theory",
journal = j-IJQC,
volume = "120",
number = "21",
pages = "e26213:1--e26213:??",
day = "1",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26213",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 April 2020",
}
@Article{Schmitt-Monreal:2020:FDE,
author = "Daniel Schmitt-Monreal and Christoph R. Jacob",
title = "Frozen-density embedding-based many-body expansions",
journal = j-IJQC,
volume = "120",
number = "21",
pages = "e26228:1--e26228:??",
day = "1",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26228",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 April 2020",
}
@Article{Umerbekova:2020:MBR,
author = "Alina Umerbekova and Michele Pavanello",
title = "Many-body response of benzene at monolayer {MoS$_2$}:
{van der Waals} interactions and spectral broadening",
journal = j-IJQC,
volume = "120",
number = "21",
pages = "e26243:1--e26243:??",
day = "1",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26243",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 April 2020",
}
@Article{Ricard:2020:EGT,
author = "Timothy C. Ricard and Anup Kumar and Srinivasan S.
Iyengar",
title = "Embedded, graph-theoretically defined many-body
approximations for wavefunction-in-{DFT} and
{DFT-in-DFT}: Applications to gas- and condensed-phase
ab initio molecular dynamics, and potential surfaces
for quantum nuclear effects",
journal = j-IJQC,
volume = "120",
number = "21",
pages = "e26244:1--e26244:??",
day = "1",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26244",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 May 2020",
}
@Article{Huang:2020:WDB,
author = "Chen Huang",
title = "Wavelength-decomposition-based embedded cluster
density approximation for systems with nonlocal
electron correlation",
journal = j-IJQC,
volume = "120",
number = "21",
pages = "e26347:1--e26347:??",
day = "1",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26347",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:56 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 July 2020",
}
@Article{Anonymous:2020:CIVu,
author = "Anonymous",
title = "Cover Image, Volume 120, Issue 22",
journal = j-IJQC,
volume = "120",
number = "22",
pages = "e26505:1--e26505:??",
day = "15",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26505",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 October 2020",
}
@Article{Anonymous:2020:IIv,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "120",
number = "22",
pages = "e26506:1--e26506:??",
day = "15",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26506",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 October 2020",
}
@Article{Borislavov:2020:TDR,
author = "Lyuben Borislavov and Zhivko Velkov and Alia Tadjer",
title = "Topology delimited radical-scavenging propensity of
monohydroxycinnamic acids",
journal = j-IJQC,
volume = "120",
number = "22",
pages = "e26329:1--e26329:??",
day = "15",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26329",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 August 2020",
}
@Article{Li:2020:STE,
author = "Shan-Shan Li and Xiao-Hong Li and Rui-Zhou Zhang and
Hong-Ling Cui",
title = "Strain-tunable electronic properties and optical
properties of {Hf$_2$CO$_2$ MXene}",
journal = j-IJQC,
volume = "120",
number = "22",
pages = "e26365:1--e26365:??",
day = "15",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26365",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 July 2020",
}
@Article{Chen:2020:TSI,
author = "Lei Chen and Hui-Qing Yang and Cheng-Yu Jin and
Zhao-Xu Chen",
title = "Theoretical studies on the influence of metallic
cations on ring opening of propylene oxide catalyzed by
metal-salen complexes",
journal = j-IJQC,
volume = "120",
number = "22",
pages = "e26366:1--e26366:??",
day = "15",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26366",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 July 2020",
}
@Article{Klein:2020:CCN,
author = "Douglas J. Klein and Yenni P. Ortiz and Laimutis
Bytautas",
title = "Conjugated-carbon nanostructures: Emergences",
journal = j-IJQC,
volume = "120",
number = "22",
pages = "e26367:1--e26367:??",
day = "15",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26367",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 August 2020",
}
@Article{Oliveira:2020:QMM,
author = "Marisa C. Oliveira and Renan A. P. Ribeiro and Elson
Longo and Mauricio R. D. Bomio and Sergio R. de
L{\'a}zaro",
title = "Quantum mechanical modeling of {Zn}-based spinel
oxides: Assessing the structural, vibrational, and
electronic properties",
journal = j-IJQC,
volume = "120",
number = "22",
pages = "e26368:1--e26368:??",
day = "15",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26368",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 July 2020",
}
@Article{Saha:2020:SEP,
author = "Subhasish Saha and Jobin Jose",
title = "{Shannon} entropy as a predictor of avoided crossing
in confined atoms",
journal = j-IJQC,
volume = "120",
number = "22",
pages = "e26374:1--e26374:??",
day = "15",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26374",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 July 2020",
}
@Article{Sugiura:2020:TCP,
author = "Yutaro Sugiura and Toshiyuki Takayanagi and Masanori
Tachikawa",
title = "Theoretical calculation of positron annihilation
spectrum using positron-electron
correlation-polarization potential",
journal = j-IJQC,
volume = "120",
number = "22",
pages = "e26376:1--e26376:??",
day = "15",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26376",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 July 2020",
}
@Article{Khan:2020:DSC,
author = "Muhammad Usman Khan and Muhammad Yasir Mehboob and
Riaz Hussain and Zainab Afzal and Muhammad Khalid and
Muhammad Adnan",
title = "Designing spirobifullerene core based
three-dimensional cross shape acceptor materials with
promising photovoltaic properties for high-efficiency
organic solar cells",
journal = j-IJQC,
volume = "120",
number = "22",
pages = "e26377:1--e26377:??",
day = "15",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26377",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 July 2020",
}
@Article{Yang:2020:ESC,
author = "Qiang Yang and Xing Hong Cai and Yong Pang and Min
Wang",
title = "The effects of strain and charge doping on the
electronic properties of graphitic {C$_3$ N$_5$}",
journal = j-IJQC,
volume = "120",
number = "22",
pages = "e26378:1--e26378:??",
day = "15",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26378",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 July 2020",
}
@Article{Kumar:2020:GPM,
author = "Ashish Kumar and Manoj K. Harbola",
title = "A general penalty method for density-to-potential
inversion",
journal = j-IJQC,
volume = "120",
number = "22",
pages = "e26400:1--e26400:??",
day = "15",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26400",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 August 2020",
}
@Article{Pan:2020:FPI,
author = "Yong Pan",
title = "First-principles investigation of structural,
electronic, and optical properties of transition
metal-doped {C40 CrSi$_2$}",
journal = j-IJQC,
volume = "120",
number = "22",
pages = "e26401:1--e26401:??",
day = "15",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26401",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 July 2020",
}
@Article{Arrue:2020:RAA,
author = "Lily Arru{\'e} and Ricardo Pino-Rios",
title = "Revisiting (anti)aromaticity and chemical bond in
planar {B$_X$N$_X$} clusters ($x$ = 2--11)",
journal = j-IJQC,
volume = "120",
number = "22",
pages = "e26403:1--e26403:??",
day = "15",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26403",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 August 2020",
}
@Article{Temen:2020:HEM,
author = "Story Temen and Amber Jain and Alexey V. Akimov",
title = "Hierarchical equations of motion in the {Libra}
software package",
journal = j-IJQC,
volume = "120",
number = "22",
pages = "e26373:1--e26373:??",
day = "15",
month = nov,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26373",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 July 2020",
}
@Article{Wang:2020:CIV,
author = "Feng Wang and Vladislav Vasilyev",
title = "Cover Image, Volume 120, Issue 23",
journal = j-IJQC,
volume = "120",
number = "23",
pages = "e26513:1--e26513:??",
day = "5",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26513",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 October 2020",
}
@Article{Anonymous:2020:IIw,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "120",
number = "23",
pages = "e26514:1--e26514:??",
day = "5",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26514",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 October 2020",
}
@Article{Kashyap:2020:COC,
author = "Chayanika Kashyap and Indrani Baruah and Shahnaz S.
Rohman and Sabnam S. Ullah and Amlan J. Kalita and
Gargi Borgohain and Ankur K. Guha",
title = "Carbonyl oxide chemistry in water cluster: an extended
computational study",
journal = j-IJQC,
volume = "120",
number = "23",
pages = "e26386:1--e26386:??",
day = "5",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26386",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 July 2020",
}
@Article{Lei:2020:TRO,
author = "Xiaoyang Lei and Weina Wang and Wenliang Wang",
title = "Theoretical reinvestigation of the ozonolysis
mechanism of allyl alcohol",
journal = j-IJQC,
volume = "120",
number = "23",
pages = "e26387:1--e26387:??",
day = "5",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26387",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 July 2020",
}
@Article{Ranjbakhsh:2020:PDG,
author = "Elnaz Ranjbakhsh and Mohammad Izadyar and Ali
Nakhaeipour and Aziz Habibi-Yangjeh",
title = "{P}-doped {g-C$_3$ N$_4$} as an efficient
photocatalyst for {CO$_2$} conversion into value-added
materials: a joint experimental and theoretical study",
journal = j-IJQC,
volume = "120",
number = "23",
pages = "e26388:1--e26388:??",
day = "5",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26388",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 July 2020",
}
@Article{Wen:2020:EAA,
author = "Mingjie Wen and Xiru Cao and Yongqi Zhang and Meng
Liang and Tianlei Zhang and Balaganesh Muthiah and Ke
Zhou and Soumendra K. Roy and Makroni Lily",
title = "Effect of ammonia, ammonia-water, and sulfuric acid on
the {HO$_2$ + HO$_2$ $ \to $ H$_2$O$_2$ + 3 O$_2$}
reaction in troposphere: Competition between stepwise
and one-step mechanisms",
journal = j-IJQC,
volume = "120",
number = "23",
pages = "e26389:1--e26389:??",
day = "5",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26389",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 July 2020",
}
@Article{Filho:2020:MCI,
author = "Ant{\^o}nio Jo{\~a}o da Silva Filho and Ot{\'a}vio
Lu{\'\i}s de Santana and Elizete Ventura do Monte and
Silmar Andrade do Monte",
title = "A multireference configuration interaction study with
singles and doubles of some mesoionic rings: reaction
and activation free energies for the ring-opening
reaction",
journal = j-IJQC,
volume = "120",
number = "23",
pages = "e26391:1--e26391:??",
day = "5",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26391",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 July 2020",
}
@Article{Kolar:2020:ASR,
author = "Michal H. Kol{\'a}r and Denisa Such{\'a} and Michal
Piton{\'a}k",
title = "Assessment of scalar relativistic effects on halogen
bonding and $ \sigma $-hole properties",
journal = j-IJQC,
volume = "120",
number = "23",
pages = "e26392:1--e26392:??",
day = "5",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26392",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 August 2020",
}
@Article{Mkadmh:2020:DCD,
author = "Ahmed M. Mkadmh",
title = "{DFT} and {CIS(D)} theoretical study on the ground and
excited states of pentanitrogen cation",
journal = j-IJQC,
volume = "120",
number = "23",
pages = "e26393:1--e26393:??",
day = "5",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26393",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 August 2020",
}
@Article{Han:2020:MSD,
author = "Yanqiang Han and Jinyun Liu and Jinjin Li",
title = "Molecular structure determination of solid carbon
dioxide phase {IV} at high pressures and temperatures
based on {M{\o}ller--Plesset} perturbation theory",
journal = j-IJQC,
volume = "120",
number = "23",
pages = "e26397:1--e26397:??",
day = "5",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26397",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 August 2020",
}
@Article{Wang:2020:MDS,
author = "Feng Wang and Vladislav Vasilyev",
title = "Molecular dynamics study of ferrocene topology under
various temperatures",
journal = j-IJQC,
volume = "120",
number = "23",
pages = "e26398:1--e26398:??",
day = "5",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26398",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 August 2020",
}
@Article{Liu:2020:TIR,
author = "Yidan Liu and Yizhong Yuan and Xiaohui Tian and Jinyu
Sun",
title = "Theoretical investigation on reverse intersystem
crossing from upper triplet to lowest singlet: a ``hot
exciton'' path for blue fluorescent {OLEDs}",
journal = j-IJQC,
volume = "120",
number = "23",
pages = "e26399:1--e26399:??",
day = "5",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26399",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 August 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 chemosensor based
on a metal-organic framework selective to explosive
aromatic compounds",
journal = j-IJQC,
volume = "120",
number = "23",
pages = "e26404:1--e26404:??",
day = "5",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26404",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 August 2020",
}
@Article{Nagy:2020:RIE,
author = "{\'A}gnes Nagy",
title = "Relative information in excited-state orbital-free
density functional theory",
journal = j-IJQC,
volume = "120",
number = "23",
pages = "e26405:1--e26405:??",
day = "5",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26405",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 September 2020",
}
@Article{Ma:2020:ASC,
author = "Di Ma and Jing Zhang and Yaxin Di and Jianfeng Wang
and Shaokang Guan and Tao Zhang",
title = "Atomic structure of {Co$_{92 - x}$B$_x$Ta$_8$} glassy
alloys studied by ab initio molecular dynamics
simulations",
journal = j-IJQC,
volume = "120",
number = "23",
pages = "e26406:1--e26406:??",
day = "5",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26406",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 August 2020",
}
@Article{Zhang:2020:GIA,
author = "Baohua Zhang and Yingjin Ma and Xinsheng Jin and Ying
Wang and Bingbing Suo and Xiao He and Zhong Jin",
title = "{GridMol2.0}: Implementation and application of
linear-scale quantum mechanics methods and molecular
visualization",
journal = j-IJQC,
volume = "120",
number = "23",
pages = "e26402:1--e26402:??",
day = "5",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26402",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 August 2020",
}
@Article{Anonymous:2020:CIVv,
author = "Anonymous",
title = "Cover Image, Volume 120, Issue 24",
journal = j-IJQC,
volume = "120",
number = "24",
pages = "e26539:1--e26539:??",
day = "15",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26539",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 November 2020",
}
@Article{Anonymous:2020:IIx,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "120",
number = "24",
pages = "e26540:1--e26540:??",
day = "15",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26540",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 November 2020",
}
@Article{Ma:2020:QCS,
author = "Tianxiao Ma and Chao Jin and Saeed Amir Aslanzadeh",
title = "Quantum chemical study on the sensing properties of
{Pt}-decorated {BC$_3$} nanotube toward metronidazole
drug",
journal = j-IJQC,
volume = "120",
number = "24",
pages = "e26407:1--e26407:??",
day = "15",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26407",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 August 2020",
}
@Article{Holtomo:2020:IPL,
author = "Olivier Holtomo and Ousmanou Motapon and Mama
Nsangou",
title = "Insight and performance of {LC-DFT} vs {DFT} in the
{NMR} shielding and chemical shift calculations: Case
of {CHCl--CH--CF3}",
journal = j-IJQC,
volume = "120",
number = "24",
pages = "e26408:1--e26408:??",
day = "15",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26408",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 August 2020",
}
@Article{Luo:2020:TEV,
author = "Kan Luo and Xian-Hu Zha and Yuhong Zhou and Qing Huang
and Shenghu Zhou and Shiyu Du",
title = "Theoretical exploration on the vibrational and
mechanical properties of {M$_3$ C$_2$ \slash M$_3$
C$_2$ T$_2$ MXenes}",
journal = j-IJQC,
volume = "120",
number = "24",
pages = "e26409:1--e26409:??",
day = "15",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26409",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 August 2020",
}
@Article{Ikot:2020:TQI,
author = "Akpan N. Ikot and Gaotsiwe Joel Rampho and Precious O.
Amadi and Uduakobong S. Okorie and Makagamathe
J. Sithole and Mantile L. Lekala",
title = "Theoretic quantum information entropies for the
generalized hyperbolic potential",
journal = j-IJQC,
volume = "120",
number = "24",
pages = "e26410:1--e26410:??",
day = "15",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26410",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 August 2020",
}
@Article{Wang:2020:SCH,
author = "Li-Zhi Wang and Chuan-Lu Yang",
title = "Stereodynamics of the {Ca + HCl $ \to $ CaCl + H}
molecular reaction imposed by the rotational-excited
states of {HCl}",
journal = j-IJQC,
volume = "120",
number = "24",
pages = "e26411:1--e26411:??",
day = "15",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26411",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 August 2020",
}
@Article{Sanhueza:2020:EAH,
author = "Luis Sanhueza and Diego Cort{\'e}s-Arriagada and
Ramiro D{\'\i}az and Paulina Dreyse and Camilo
Garc{\'\i}a and Iv{\'a}n A. Gonzalez and B{\'a}rbara
Loeb",
title = "Effect on the aromaticity of heterocyclic ligands by
coordination with ruthenium electron-withdrawing metal
centers",
journal = j-IJQC,
volume = "120",
number = "24",
pages = "e26412:1--e26412:??",
day = "15",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26412",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 August 2020",
}
@Article{Bouras:2020:ISM,
author = "Farida Bouras and Ali Bentouaf",
title = "Investigation of structural and magnetoelectronic
properties of new half-metallic {Heusler} alloys
{Ru$_2$VGe$_x$Sb$_{1 - x}$} ($x$ = 0, 0.5 and 1): a
density functional theory study",
journal = j-IJQC,
volume = "120",
number = "24",
pages = "e26413:1--e26413:??",
day = "15",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26413",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 August 2020",
}
@Article{Nakata:2020:AFS,
author = "Hiroya Nakata and Dmitri G. Fedorov",
title = "Analytic first and second derivatives of the energy in
the fragment molecular orbital method combined with
molecular mechanics",
journal = j-IJQC,
volume = "120",
number = "24",
pages = "e26414:1--e26414:??",
day = "15",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26414",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 August 2020",
}
@Article{Huang:2020:IDR,
author = "Yaosong Huang and Yugong Chen and Mingfei Zhou",
title = "Identification of decomposition reactions for {HMDSO}
organosilicon using quantum chemical calculations",
journal = j-IJQC,
volume = "120",
number = "24",
pages = "e26415:1--e26415:??",
day = "15",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26415",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 August 2020",
}
@Article{Sabet-Sarvestani:2020:MEP,
author = "Hossein Sabet-Sarvestani and Mohammad Izadyar and
Hossein Eshghi",
title = "Molecular electrostatic potential at nuclear position
as a new concept in evaluation of the substitution
effects of intramolecular {B\slash N} frustrated
{Lewis} pairs in {H$_2$} splitting and {CO$_2$}
reduction",
journal = j-IJQC,
volume = "120",
number = "24",
pages = "e26416:1--e26416:??",
day = "15",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26416",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 August 2020",
}
@Article{Paudel:2020:HMM,
author = "Ramesh Paudel and Gopi Chandra Kaphle and Mohammed
Batouche and Jingchuan Zhu",
title = "Half-metallicity, magnetism, mechanical, thermal, and
phonon properties of {FeCrTe} and {FeCrSe}
half-{Heusler} alloys under pressure",
journal = j-IJQC,
volume = "120",
number = "24",
pages = "e26417:1--e26417:??",
day = "15",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26417",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 August 2020",
}
@Article{Ali:2020:CPM,
author = "Sajjad Ali and Muhammad Baber Azam Khan and Said Alam
Khan and Noora",
title = "The catalytic performance of metal-free defected
carbon catalyst towards acetylene hydrochlorination
revealed from first-principles calculation",
journal = j-IJQC,
volume = "120",
number = "24",
pages = "e26418:1--e26418:??",
day = "15",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26418",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 August 2020",
}
@Article{Raza:2020:FPI,
author = "Hafiz Hamid Raza and G. Murtaza and Umm-e-Hani and
Nawaz Muhammad and Shahid M. Ramay",
title = "First-principle investigation of {XSrH$_3$ (X = K and
Rb)} perovskite-type hydrides for hydrogen storage",
journal = j-IJQC,
volume = "120",
number = "24",
pages = "e26419:1--e26419:??",
day = "15",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26419",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 September 2020",
}
@Article{Bhattacharyya:2020:NRP,
author = "Sukhamoy Bhattacharyya and Prasanta K. Mukherjee and
Burkhard Fricke",
title = "Nonlinear response properties of atomic hydrogen under
quantum plasma environment: a time-dependent variation
perturbation study on hyperpolarizability and
two-photon excitations",
journal = j-IJQC,
volume = "120",
number = "24",
pages = "e26422:1--e26422:??",
day = "15",
month = dec,
year = "2020",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26422",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:57 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 August 2020",
}
@Article{Anonymous:2021:CIVa,
author = "Anonymous",
title = "Cover Image, Volume 121, Issue 1",
journal = j-IJQC,
volume = "121",
number = "1",
pages = "e26280:1--e26280:??",
day = "5",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26280",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 November 2020",
}
@Article{Anonymous:2021:IIa,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "121",
number = "1",
pages = "e26279:1--e26279:??",
day = "5",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26279",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 November 2020",
}
@Article{Peverati:2021:FED,
author = "Roberto Peverati",
title = "Fitting elephants in the density functionals zoo:
Statistical criteria for the evaluation of density
functional theory methods as a suitable replacement for
counting parameters",
journal = j-IJQC,
volume = "121",
number = "1",
pages = "e26379:1--e26379:??",
day = "5",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26379",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 July 2020",
}
@Article{Griego:2021:ACD,
author = "Charles D. Griego and John R. Kitchin and John A.
Keith",
title = "Acceleration of catalyst discovery with easy, fast,
and reproducible computational alchemy",
journal = j-IJQC,
volume = "121",
number = "1",
pages = "e26380:1--e26380:??",
day = "5",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26380",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 July 2020",
}
@Article{Folmsbee:2021:ACE,
author = "Dakota Folmsbee and Geoffrey Hutchison",
title = "Assessing conformer energies using electronic
structure and machine learning methods",
journal = j-IJQC,
volume = "121",
number = "1",
pages = "e26381:1--e26381:??",
day = "5",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26381",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 July 2020",
}
@Article{Pablo-Garcia:2021:TCI,
author = "Sergio Pablo-Garc{\'\i}a and Moises {\'A}lvarez-Moreno
and N{\'u}ria L{\'o}pez",
title = "Turning chemistry into information for heterogeneous
catalysis",
journal = j-IJQC,
volume = "121",
number = "1",
pages = "e26382:1--e26382:??",
day = "5",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26382",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 July 2020",
}
@Article{Hanwell:2021:OCJ,
author = "Marcus D. Hanwell and Chris Harris and Alessandro
Genova and Mojtaba Haghighatlari and Muammar {El
Khatib} and Patrick Avery and Johannes Hachmann and
Wibe Albert de Jong",
title = "{Open Chemistry}, {JupyterLab}, {REST}, and quantum
chemistry",
journal = j-IJQC,
volume = "121",
number = "1",
pages = "e26472:1--e26472:??",
day = "5",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26472",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/gnu.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 September 2020",
}
@Article{Anonymous:2021:IIb,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "121",
number = "2",
pages = "e26281:1--e26281:??",
day = "15",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26281",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 December 2020",
}
@Article{Xu:2021:CFB,
author = "Jin Xu and Jinting Wu and Yuhe Jiang and Lian Zeng and
Wei Li and Ming Huang and Hongbo Li and Jianguo Zhang",
title = "The coplanar family of bis(nitrotriazoles) tetrazine
and oxides based as energetic compounds",
journal = j-IJQC,
volume = "121",
number = "2",
pages = "e26364:1--e26364:??",
day = "15",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26364",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 July 2020",
}
@Article{Oner:2021:RCE,
author = "Alara {\"O}ner and Nihan
{\c{C}}elebi-{\"O}l{\c{c}}{\"u}m",
title = "Rapid computational evaluation of small-molecule
hydrolase mimics for preorganized {H}-bond networks",
journal = j-IJQC,
volume = "121",
number = "2",
pages = "e26423:1--e26423:??",
day = "15",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26423",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 August 2020",
}
@Article{Estanon:2021:CRC,
author = "Carlos R. Esta{\~n}{\'o}n and Norberto Aquino and
David Puertas-Centeno and Jesus S. Dehesa",
title = "{Cr{\'a}mer--Rao} complexity of the confined
two-dimensional hydrogen",
journal = j-IJQC,
volume = "121",
number = "2",
pages = "e26424:1--e26424:??",
day = "15",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26424",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 September 2020",
}
@Article{Brandan:2021:NIC,
author = "Silvia Antonia Brand{\'a}n",
title = "Normal internal coordinates, force fields, and
vibrational study of species derived from antiviral
adamantadine",
journal = j-IJQC,
volume = "121",
number = "2",
pages = "e26425:1--e26425:??",
day = "15",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26425",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 August 2020",
}
@Article{Wang:2021:ERD,
author = "Bin-Bin Wang",
title = "Effects of rotational degree of freedom on
calculations of photoassociation of {HeH$^+$} systems",
journal = j-IJQC,
volume = "121",
number = "2",
pages = "e26426:1--e26426:??",
day = "15",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26426",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 August 2020",
}
@Article{Naumov:2021:SET,
author = "Vladimir S. Naumov and Anastasiia S. Loginova and
Alexander A. Avdoshin and Stanislav K. Ignatov and
Alexey V. Mayorov and B{\'a}lint Aradi and Thomas
Frauenheim",
title = "Structural, electronic, and thermodynamic properties
of {TiO$_2$} \slash organic clusters: performance of
{DFTB} method with different parameter sets",
journal = j-IJQC,
volume = "121",
number = "2",
pages = "e26427:1--e26427:??",
day = "15",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26427",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 September 2020",
}
@Article{Dononelli:2021:ALB,
author = "Wilke Dononelli and Thorsten Kl{\"u}ner",
title = "Analyzing the local basis set superposition error for
{CO} adsorbed on rutile(110)",
journal = j-IJQC,
volume = "121",
number = "2",
pages = "e26428:1--e26428:??",
day = "15",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26428",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 August 2020",
}
@Article{Wang:2021:CEB,
author = "Ruijng Wang and Bo Xiao and Wenzuo Li and Qingzhong
Li",
title = "Cooperative effects between triel and halogen bonds in
complexes of pyridine derivatives: an opposite effect
of the nitrogen oxidation on triel and halogen bonds",
journal = j-IJQC,
volume = "121",
number = "2",
pages = "e26429:1--e26429:??",
day = "15",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26429",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 August 2020",
}
@Article{Li:2021:DFTa,
author = "Chunlan Li and Wensheng Liu and Juan Wang and Shuwei
Yao and Yunzhu Ma",
title = "A density functional theory study on the structure
formation of {Al(III)} carboxylate complexes in aqueous
aluminum sols",
journal = j-IJQC,
volume = "121",
number = "2",
pages = "e26430:1--e26430:??",
day = "15",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26430",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 August 2020",
}
@Article{Fadili:2021:IPP,
author = "Driss Fadili and Zakaria Mohyi Eddine Fahim and Si
Mohamed Bouzzine and Mohamed Hamidi",
title = "Improved photovoltaic performance of phosphonic
acid-based sensitized solar cells via an
electron-withdrawing moiety: a density of functional
theory study",
journal = j-IJQC,
volume = "121",
number = "2",
pages = "e26431:1--e26431:??",
day = "15",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26431",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 August 2020",
}
@Article{Wang:2021:IHN,
author = "Rui Wang and Yongqi Zhang and Aizhen Li and Mingjie
Wen and Zerong Geng and Ximei Geng and Zhuqing Wang and
Zhiyin Wang and Makroni Lily",
title = "Influence of {H$_2$ O} and {NH$_3$} on the reaction of
{HO$_2$} with {NO} in troposphere: Theoretical
investigation of {HNO$_3$} formation pathways",
journal = j-IJQC,
volume = "121",
number = "2",
pages = "e26432:1--e26432:??",
day = "15",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26432",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 August 2020",
}
@Article{Wu:2021:TES,
author = "Hua Wu and Mengdi An and Junqing Wen and Lihua Bai and
Dongming Li and Jukun Liu and Ruijuan Sun and Wanlin He
and Lin Lin and Yumei Li",
title = "Theoretical and experimental studies on concerted
elimination of 1, $2$-bromochloroethane monocation to
{C$_2$ H$_4^+$} and {BrCl}",
journal = j-IJQC,
volume = "121",
number = "2",
pages = "e26433:1--e26433:??",
day = "15",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26433",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 August 2020",
}
@Article{Yan:2021:MBL,
author = "Lijuan Yan",
title = "The magnetic binary lithium clusters {W$_2$ Li$_n$} (
n = 15-19): a theoretical prediction of
``di-superatomic molecules''",
journal = j-IJQC,
volume = "121",
number = "2",
pages = "e26434:1--e26434:??",
day = "15",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26434",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 August 2020",
}
@Article{Leng:2021:TIS,
author = "Jiancai Leng and Juntao Xin and Hong Zhou and Kan Li
and Wei Hu and Yujin Zhang",
title = "Theoretical insights into sensing performances of
rhodamine-contained two-photon fluorescent probes for
mercury ion",
journal = j-IJQC,
volume = "121",
number = "2",
pages = "e26435:1--e26435:??",
day = "15",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26435",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 August 2020",
}
@Article{Boda:2021:DFT,
author = "Anil Boda and Sk. Musharaf Ali",
title = "Density functional theoretical tailoring of electronic
effect through various substituents on
calix[4]arene-crown-$6$ for efficient {Cs$^+$} ion
encapsulation and extraction",
journal = j-IJQC,
volume = "121",
number = "2",
pages = "e26436:1--e26436:??",
day = "15",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26436",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 August 2020",
}
@Article{Guajardo-Maturana:2021:NCS,
author = "Raul Guajardo-Maturana and Peter L.
Rodr{\'\i}guez-Kessler and Desmond MacLeod-Carey and
Alvaro Mu{\~n}oz-Castro",
title = "On the {$^{13}$C-NMR} chemical shift anisotropy
patterns and aromatic character in strained fullerenes:
Computational analysis of {D$_{6h}$ \slash
D$_{2d}$--C$_{36}$} fullerene",
journal = j-IJQC,
volume = "121",
number = "2",
pages = "e26437:1--e26437:??",
day = "15",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26437",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 September 2020",
}
@Article{Liu:2021:CSR,
author = "Tao Liu and Ping Wang and Hong Ren",
title = "Computational study on the {Rh}-catalyzed {C--C}
activation of cyclopropanol to construct diketone or
monoketone",
journal = j-IJQC,
volume = "121",
number = "2",
pages = "e26438:1--e26438:??",
day = "15",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26438",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 August 2020",
}
@Article{Koch:2021:CDT,
author = "Daniel Koch and Sergei Manzhos",
title = "Can doping of transition metal oxide cathode materials
increase achievable voltages with multivalent metals?",
journal = j-IJQC,
volume = "121",
number = "2",
pages = "e26439:1--e26439:??",
day = "15",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26439",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 August 2020",
}
@Article{Kacka-Zych:2021:UUS,
author = "Agnieszka Kacka-Zych",
title = "Understanding the uniqueness of the stepwise $ [4 + 1]
$ cycloaddition reaction between conjugated
nitroalkenes and electrophilic carbene systems with a
molecular electron density theory perspective",
journal = j-IJQC,
volume = "121",
number = "2",
pages = "e26440:1--e26440:??",
day = "15",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26440",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 August 2020",
}
@Article{Wan:2021:APS,
author = "Zhongyu Wan and Quan-De Wang and Jinhu Liang",
title = "Accurate prediction of standard enthalpy of formation
based on semiempirical quantum chemistry methods with
artificial neural network and molecular descriptors",
journal = j-IJQC,
volume = "121",
number = "2",
pages = "e26441:1--e26441:??",
day = "15",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26441",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 August 2020",
}
@Article{Liu:2021:SEE,
author = "Lili Liu and Miao Wang and Lei Hu and Yufeng Wen and
Youchang Jiang",
title = "Structural, elastic, and electronic properties of
{MgB$_2$C$_2$} under pressure from first-principles
calculations",
journal = j-IJQC,
volume = "121",
number = "2",
pages = "e26442:1--e26442:??",
day = "15",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26442",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 August 2020",
}
@Article{Wang:2021:OEE,
author = "Xiangqian Wang and Haiyan Wang and Lifeng Zheng and
Chun Zhu and Jin-Xia Liang",
title = "Oriented external electric fields regulating the
oxidation reaction of {CH$_4$} catalyzed by
{Mn}-corrolazine",
journal = j-IJQC,
volume = "121",
number = "2",
pages = "e26443:1--e26443:??",
day = "15",
month = jan,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26443",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:58 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 August 2020",
}
@Article{Maksimov:2021:CIV,
author = "Dmitrii Maksimov and Carsten Baldauf and Mariana
Rossi",
title = "Cover Image, Volume 121, Issue 3",
journal = j-IJQC,
volume = "121",
number = "3",
pages = "e26284:1--e26284:??",
day = "5",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26284",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 December 2020",
}
@Article{Anonymous:2021:IIc,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "121",
number = "3",
pages = "e26283:1--e26283:??",
day = "5",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26283",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 December 2020",
}
@Article{Konig:2021:GFT,
author = "Carolin K{\"o}nig and Vera Krewald and Michael Roemelt
and Mariana Rossi",
title = "{Germany}'s Future in Theoretical and Computational
Chemistry: a Special Issue Celebrating {DEAL}",
journal = j-IJQC,
volume = "121",
number = "3",
pages = "e26587:1--e26587:??",
day = "5",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26587",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 December 2020",
}
@Article{Stauch:2021:QCM,
author = "Tim Stauch",
title = "Quantum chemical modeling of molecules under
pressure",
journal = j-IJQC,
volume = "121",
number = "3",
pages = "e26208:1--e26208:??",
day = "5",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26208",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 March 2020",
}
@Article{Izsak:2021:LST,
author = "R{\'o}bert Izs{\'a}k",
title = "A local similarity transformed equation of motion
approach for calculating excited states",
journal = j-IJQC,
volume = "121",
number = "3",
pages = "e26327:1--e26327:??",
day = "5",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26327",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 May 2020",
}
@Article{Konig:2021:TMA,
author = "Carolin K{\"o}nig",
title = "Tailored multilevel approaches in vibrational
structure theory: a route to quantum mechanical
vibrational spectra for complex systems",
journal = j-IJQC,
volume = "121",
number = "3",
pages = "e26375:1--e26375:??",
day = "5",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26375",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 June 2020",
}
@Article{Finzel:2021:ASM,
author = "Kati Finzel",
title = "Analytical shell models for light atoms",
journal = j-IJQC,
volume = "121",
number = "3",
pages = "e26212:1--e26212:??",
day = "5",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26212",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 March 2020",
}
@Article{Altun:2021:LED,
author = "Ahmet Altun and R{\'o}bert Izs{\'a}k and Giovanni
Bistoni",
title = "Local energy decomposition of coupled-cluster
interaction energies: Interpretation, benchmarks, and
comparison with symmetry-adapted perturbation theory",
journal = j-IJQC,
volume = "121",
number = "3",
pages = "e26339:1--e26339:??",
day = "5",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26339",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 June 2020",
}
@Article{Maksimov:2021:CSF,
author = "Dmitrii Maksimov and Carsten Baldauf and Mariana
Rossi",
title = "The conformational space of a flexible amino acid at
metallic surfaces",
journal = j-IJQC,
volume = "121",
number = "3",
pages = "e26369:1--e26369:??",
day = "5",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26369",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 June 2020",
}
@Article{Holloczki:2021:EPM,
author = "Oldamur Holl{\'o}czki",
title = "Evidence for protein misfolding in the presence of
nanoplastics",
journal = j-IJQC,
volume = "121",
number = "3",
pages = "e26372:1--e26372:??",
day = "5",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26372",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 June 2020",
}
@Article{Gallenkamp:2021:CCM,
author = "Charlotte Gallenkamp and Ulrike I. Kramm and Jonny
Proppe and Vera Krewald",
title = "Calibration of computational {M{\"o}ssbauer}
spectroscopy to unravel active sites in {FeNC}
catalysts for the oxygen reduction reaction",
journal = j-IJQC,
volume = "121",
number = "3",
pages = "e26394:1--e26394:??",
day = "5",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26394",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 July 2020",
}
@Article{Marjollet:2021:SSC,
author = "Adrien Marjollet and Ralph Welsch",
title = "State-selective cross sections from ring polymer
molecular dynamics",
journal = j-IJQC,
volume = "121",
number = "3",
pages = "e26447:1--e26447:??",
day = "5",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26447",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 September 2020",
}
@Article{Weser:2021:CIE,
author = "Oskar Weser and Leon Freitag and Kai Guther and Ali
Alavi and Giovanni Li Manni",
title = "Chemical insights into the electronic structure of
{Fe(II)} porphyrin using {FCIQMC}, {DMRG}, and
generalized active spaces",
journal = j-IJQC,
volume = "121",
number = "3",
pages = "e26454:1--e26454:??",
day = "5",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26454",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 October 2020",
}
@Article{Boydas:2021:IXR,
author = "Esma Birsen Boydas and Bernd Winter and David
Batchelor and Michael Roemelt",
title = "Insight into the {X}-ray absorption spectra of
{Cu}-porphyrazines from electronic structure theory",
journal = j-IJQC,
volume = "121",
number = "3",
pages = "e26515:1--e26515:??",
day = "5",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26515",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 October 2020",
}
@Article{Helmich-Paris:2021:SXR,
author = "Benjamin Helmich-Paris",
title = "Simulating {X}-ray absorption spectra with complete
active space self-consistent field linear response
methods",
journal = j-IJQC,
volume = "121",
number = "3",
pages = "e26559:1--e26559:??",
day = "5",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26559",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 November 2020",
}
@Article{Hofener:2021:KPW,
author = "Sebastian H{\"o}fener",
title = "The {KOALA} program: Wavefunction frozen-density
embedding",
journal = j-IJQC,
volume = "121",
number = "3",
pages = "e26351:1--e26351:??",
day = "5",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26351",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 August 2020",
}
@Article{Steinmetzer:2021:PEP,
author = "Johannes Steinmetzer and Stephan Kupfer and Stefanie
Gr{\"a}fe",
title = "{pysisyphus}: Exploring potential energy surfaces in
ground and excited states",
journal = j-IJQC,
volume = "121",
number = "3",
pages = "e26390:1--e26390:??",
day = "5",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26390",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 August 2020",
}
@Article{Gotze:2021:UFP,
author = "Jan P. G{\"o}tze and Yuan-Wei Pi and Simon Petry and
Fabian Langkabel and Jan Felix Witte and Oliver Lemke",
title = "A user-friendly, {Python}-based quantum
{mechanics\slash Gromacs} interface: {gmx2qmmm}",
journal = j-IJQC,
volume = "121",
number = "3",
pages = "e26486:1--e26486:??",
day = "5",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26486",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib;
https://www.math.utah.edu/pub/tex/bib/python.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 October 2020",
}
@Article{Anonymous:2021:IId,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26285:1--e26285:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26285",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 January 2021",
}
@Article{Greene-Diniz:2021:GUC,
author = "Gabriel Greene-Diniz and David Mu{\~n}oz Ramo",
title = "Generalized unitary coupled cluster excitations for
multireference molecular states optimized by the
variational quantum eigensolver",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26352:1--e26352:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26352",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 November 2020",
}
@Article{Khalil:2021:SVM,
author = "R. M. Arif Khalil and Muhammad Iqbal Hussain and
Fayyaz Hussain and Anwar Manzoor Rana and G. Murtaza
and Muhammad Shakeel and Hafiz M. Asif Javed",
title = "Structural, vibrational, mechanical, and
optoelectronic properties of {LiBH$_4$} for hydrogen
storage and optoelectronic devices: First-principles
study",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26444:1--e26444:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26444",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 August 2020",
}
@Article{On:2021:PEE,
author = "Vo Van On and Duy Khanh Nguyen and D. M. Hoat and R.
Ponce-P{\'e}rez and J. F. Rivas-Silva and Gregorio
H. Cocoletzi",
title = "Pressure effects on the electronic, magnetic,
thermoelectric, and thermodynamic properties of
{Mn$_2$CoSi} half-metallic compound",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26445:1--e26445:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26445",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 September 2020",
}
@Article{Abdel-khalek:2021:AFI,
author = "S. Abdel-khalek and Azhri Alhag and Mahmoud Ragab and
S. M. Abo-Dahab and Ali Algarni and Hijaz Ahmad",
title = "Atomic {Fisher} information and entanglement
forecasting for quantum system based on artificial
neural network and time series model",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26446:1--e26446:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26446",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 September 2020",
}
@Article{Irikura:2021:TSO,
author = "Karl K. Irikura",
title = "Thermochemical spin--orbit corrections for platinum
cation {(Pt$^+$)}",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26448:1--e26448:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 September 2020",
}
@Article{Yun:2021:TIR,
author = "Xiao Yun and Zhangyu Yu and Tao Liu",
title = "Theoretical investigation on the rhodium-catalyzed
coupling reaction of ketoxime with 1,3-enynes: $ [4 +
1] $ vs $ [4 + 2] $ annulation",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26449:1--e26449:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26449",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 August 2020",
}
@Article{Kumar:2021:EST,
author = "Rahul Kumar and Dilip Kumar Maity",
title = "End-substituted thiahelicenes for electronic device
applications",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26450:1--e26450:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26450",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 September 2020",
}
@Article{Khrenova:2021:BSH,
author = "Maria G. Khrenova and Elena O. Levina and Vladimir G.
Tsirelson",
title = "Benchmark studies of hydrogen bond governing
reactivity of cephalosporins in {L1} metallo-$ \beta
$-lactamase: Efficient and reliable {QSPR} equations",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26451:1--e26451:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26451",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 September 2020",
}
@Article{Majid:2021:FPSa,
author = "Abdul Majid and Amber Batool and Salah Ud-Din Khan and
Ashfaq Ahmad",
title = "First-principles study of f-orbital-dependent band
topology of topological rare earth hexaborides",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26452:1--e26452:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26452",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 September 2020",
}
@Article{Chan:2021:ADD,
author = "Bun Chan",
title = "Assessment and development of {DFT} with the expanded
{CUAGAU-2} set of group-11 cluster systems",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26453:1--e26453:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26453",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 September 2020",
}
@Article{Olendski:2021:CAI,
author = "O. Olendski",
title = "Comparative analysis of information measures of the
{Dirichlet} and {Neumann} two-dimensional quantum
dots",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26455:1--e26455:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26455",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 September 2020",
}
@Article{Chamkin:2021:BDC,
author = "Aleksandr A. Chamkin",
title = "Benchmarking {DFT} Calculations of {$^1$H} and
{$^{13}$C} Chemical Shifts in Monosubstituted
Ferrocenes",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26456:1--e26456:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26456",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 September 2020",
}
@Article{Dong:2021:ELS,
author = "Xueyan Dong and Lin Cheng and Jucai Yang",
title = "Europium-linked structures and electronic properties
of nanosize semiconductor {EuSi$_n^{0 / -}$} ($n$ =
11--18) clusters",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26457:1--e26457:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26457",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 September 2020",
}
@Article{Moradi:2021:FPS,
author = "Zahra Moradi and Amir Heydarinasab and Farshid Pajoum
Shariati",
title = "First-principle study of doping effects {(Ti, Cu, and
Zn)} on electrochemical performance of {Li$_2$MnO$_3$}
cathode materials for lithium-ion batteries",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26458:1--e26458:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26458",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 September 2020",
}
@Article{Wei:2021:FSP,
author = "Yong Kai Wei and Liang Quan Jia and Yan Yan Fang and
Long Jun Wang and Zhi Xiu Qian and Jiao Nan Yuan and
Gurudeeban Selvaraj and Guang Fu Ji and Dong Qing Wei",
title = "Formation and superconducting properties of predicted
ternary hydride {ScYH$_6$} under pressures",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26459:1--e26459:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26459",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 September 2020",
}
@Article{Shorifuddoza:2021:ADC,
author = "M. Shorifuddoza and Pretam K. Das and Raihan Kabir and
A. K. Fazlul Haque and M. Alfaz Uddin",
title = "Angular distributions and critical minima in the
elastic scattering of electrons by atomic copper",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26460:1--e26460:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26460",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 September 2020",
}
@Article{Ghosh:2021:LER,
author = "Piu Ghosh and Debraj Nath",
title = "Localization effect on {R{\'e}nyi} complexity of
{Kratzer} potential in the presence of {Aharonov--Bohm}
field",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26461:1--e26461:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26461",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 September 2020",
}
@Article{Gan:2021:GSC,
author = "Li-Hua Gan and Chun-Ru Wang",
title = "The generation, stability, and connectivity of
small-sized carbon cages",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26462:1--e26462:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26462",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 September 2020",
}
@Article{Chu:2021:EPH,
author = "Yun-Jie Chu and Gang Sun and Chun-Hua Yang and Xue-Mei
Chen and Chun-Guang Liu",
title = "Epoxidation of propylene by hydrogen peroxide
catalyzed by the silanol-functionalized
polyoxometalates-supported ferrate: Electronic
structure, bonding feature, and reaction mechanism",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26463:1--e26463:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26463",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 September 2020",
}
@Article{Calixto:2021:ABT,
author = "Manuel Calixto and Elvira Romera and Octavio
Casta{\~n}os",
title = "Analogies between the topological insulator phase of
{2D Dirac} materials and the superradiant phase of
atom-field systems",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26464:1--e26464:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26464",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 September 2020",
}
@Article{Ehn:2021:AIP,
author = "Ladislav {\'E}hn and Ivan Cernus{\'a}k",
title = "Atomic and ionic polarizabilities of {B}, {C}, {N},
{O}, and {F}",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26467:1--e26467:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26467",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 September 2020",
}
@Article{Zokaie:2021:MKR,
author = "Meymanat Zokaie and S. Rasoul Hashemi and Vahid
Saheb",
title = "Mechanism and kinetics of the reaction {CH$_3$ +
CH$_3$CHO}: Ab initio semiclassical transition state
theory study",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26468:1--e26468:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26468",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 October 2020",
}
@Article{Sims:2021:ECH,
author = "James S. Sims and Bholanath Padhy and Mar{\'\i}a
Bel{\'e}n Ruiz",
title = "Exponentially correlated {Hylleraas}-configuration
interaction nonrelativistic energy of the {$^1$S}
ground state of the helium atom",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26470:1--e26470:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26470",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 October 2020",
}
@Article{Mubarak:2021:IPP,
author = "Ahmad A. Mubarak and Saad Tariq",
title = "Influence of pressure on piezoelectric, polarizing,
and magnetic nature of {SmFeO$_3$}: A {DFT} study",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26471:1--e26471:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26471",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 September 2020",
}
@Article{Wang:2021:SCA,
author = "Peng Wang and Panpan Wu and Kun Wang and Longjiu
Cheng",
title = "Stabilization of the {[cyclo-N$_5$]$^-$} anion by
{Lewis} acid-base interactions",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26473:1--e26473:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26473",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 September 2020",
}
@Article{Oliveira:2021:LRI,
author = "Jo{\~a}o P. C. Oliveira and Roberto Rivelino",
title = "Linear response of the indirect {$J$}-coupling
alternation to the energy gap of increasing $ \pi
$-conjugated oligomers",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26474:1--e26474:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26474",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 September 2020",
}
@Article{Wang:2021:TIM,
author = "Youjia Wang and Yao Shi and Jiaxuan Shao and Chao
Deng",
title = "Theoretical insights into the mechanism of
rhodium-catalyzed, {P$^{III}$} -directed regioselective
{C--H} arylation of indole with anhydride",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26475:1--e26475:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26475",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 September 2020",
}
@Article{Rodrigues:2021:NBR,
author = "Gabriel L. Silva Rodrigues and Willian R. Rocha",
title = "Nature of the bond, reduction potential, and solvation
properties of ruthenium nitrosyl complexes of the type
trans-{[Ru(NH$_3$)$_4$ (L)(NO)]$^{2 + / 3+}$} and
{[Ru(salen)(L)(NO)]$^{2 + / 3+}$} in different charge
and spin states",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26476:1--e26476:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26476",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 October 2020",
}
@Article{Hou:2021:EAN,
author = "Na Hou and Fang-Yue Du and Ran Feng and Hai-Shun Wu
and Zhi-Ru Li",
title = "Effects of the atomic number of alkali atom and pore
size of graphyne on the second-order nonlinear optical
response of superalkali salts of graphynes {OM$_3^+$
@GYs$^-$ (M = Li, Na, and K)}",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26477:1--e26477:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26477",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 November 2020",
}
@Article{Zhang:2021:NOP,
author = "Feng-Yi Zhang and Hong-Liang Xu and Zhong-Min Su",
title = "The nonlinear optics property of heterodinuclear {(Li
and Na)} sexipyridine helix: a density functional
theory study",
journal = j-IJQC,
volume = "121",
number = "4",
pages = "e26478:1--e26478:??",
day = "15",
month = feb,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26478",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:46:59 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 September 2020",
}
@Article{Santana:2021:CIV,
author = "Adriano Santana and Andreia S. F. Farinha and Aniela
Zarzar Tora{\~n}o and Mahmoud Ibrahim and Himanshu
Mishra",
title = "Cover Image, Volume 121, Issue 5",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26288:1--e26288:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26288",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 January 2021",
}
@Article{Anonymous:2021:IIe,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26287:1--e26287:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26287",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 January 2021",
}
@Article{Vila-Nadal:2021:PRI,
author = "Laia Vil{\`a}-Nadal",
title = "{POMzites}: a roadmap for inverse design in metal
oxide chemistry",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26493:1--e26493:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26493",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 October 2020",
}
@Article{Thirumoorthy:2021:FCE,
author = "Krishnan Thirumoorthy and Venkatesan S. Thimmakondu",
title = "Flat crown ethers with planar tetracoordinate carbon
atoms",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26479:1--e26479:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26479",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 September 2020",
}
@Article{Zhang:2021:MLL,
author = "Yun Zhang and Xiaojie Xu",
title = "Machine learning lattice parameters of monoclinic
double perovskites",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26480:1--e26480:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26480",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 October 2020",
}
@Article{Gao:2021:SBN,
author = "Peng Gao and Jie Zhang and Hongming Chen",
title = "A systematic benchmarking of {$^{31}$P} and {$^{19}$F}
{NMR} chemical shift predictions using different
{DFT\slash GIAO} methods and applying linear regression
to improve the prediction accuracy",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26482:1--e26482:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26482",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 October 2020",
}
@Article{Sabagh:2021:IIP,
author = "Samira Sabagh and Mohammad Izadyar and Foroogh
Arkan",
title = "Insight into incident photon to current conversion
efficiency in chlorophylls",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26483:1--e26483:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26483",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 September 2020",
}
@Article{Buczek:2021:IFC,
author = "Aneta Buczek and Monika Sta's and Christian
Hebenstreit and Corina Maller and Ma{\l}gorzata
A. Broda and Teobald Kupka and Anne-Marie Kelterer",
title = "Interaction of $5$-fluorouracil with $ \beta
$-cyclodextrin: a density functional theory study with
dispersion correction",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26487:1--e26487:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26487",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 October 2020",
}
@Article{Benaissa:2021:TSM,
author = "Abdelghani Bena{\"\i}ssa and Ali Bentouaf and Brahim
A{\"\i}ssa and Boucif Abbar",
title = "Theoretical study of magneto-electronic properties of
{TmCo$_2$} and {NdCo$_2$} intermetallic compounds
through density functional theory calculations",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26488:1--e26488:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26488",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 October 2020",
}
@Article{Lombardo:2021:TEA,
author = "Giuseppe Marcello Lombardo",
title = "{Tsallis} $q$-exponentials as atomic orbitals in
two-electron systems",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26489:1--e26489:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26489",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 October 2020",
}
@Article{Sun:2021:TIL,
author = "Hao Sun and Xiu Yin and Zhi-Peng Liu and Shu-Li Wei
and Jian-Zhong Fan and Li-Li Lin and Yu-Ping Sun",
title = "Theoretical insights on the luminescent mechanism of
an efficient aggregation-induced nondoped delayed
fluorescence emitter using {QM\slash MM} method",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26490:1--e26490:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26490",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 September 2020",
}
@Article{Ma:2021:BPC,
author = "Fenfen Ma and Xiaoyan Zheng and Jing Xie and Zesheng
Li",
title = "Binding properties of cucurbit[7]uril to neutral and
protonated amino acids: a theoretical study",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26491:1--e26491:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26491",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 October 2020",
}
@Article{Arockiaraj:2021:RSC,
author = "Micheal Arockiaraj and Sandi Klavzar and S. Ruth Julie
Kavitha and Shagufa Mushtaq and Krishnan
Balasubramanian",
title = "Relativistic structural characterization of molybdenum
and tungsten disulfide materials",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26492:1--e26492:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26492",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 October 2020",
}
@Article{Butera:2021:MIE,
author = "Valeria Butera and Yusuke Tanabe and Yu Shinke and
Tomohisa Miyazawa and Tadahiro Fujitani and Megumi
Kayanuma and Yoong-Kee Choe",
title = "Mechanistic investigation on ethanol-to-butadiene
conversion reaction over metal oxide clusters",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26494:1--e26494:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26494",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 September 2020",
}
@Article{Cheranovskii:2021:QPT,
author = "Vladyslav O. Cheranovskii and Viktor V. Slavin and
Douglas J. Klein",
title = "Quantum-phase transitions in {1D Heisenberg} spin
systems",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26498:1--e26498:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26498",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 October 2020",
}
@Article{Nasser:2021:CIE,
author = "Ibraheem Nasser and Mostafa Zeama and Afaf
Abdel-Hady",
title = "Calculation of information entropies for the $ 1 s^2 $
state of helium-like ions",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26499:1--e26499:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26499",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 October 2020",
}
@Article{Carey:2021:VNS,
author = "Desmond MacLeod Carey and Peter L.
Rodr{\'\i}guez-Kessler and Alvaro Mu{\~n}oz-Castro",
title = "Visualizing {NMR}-shielding effect in fullerene-{ZnPc}
aggregates: Characteristic patterns of {ZnP}-based
hosts and encapsulation nature from {DFT}
calculations",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26500:1--e26500:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26500",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 October 2020",
}
@Article{Santana:2021:FPA,
author = "Adriano Santana and Andreia S. F. Farinha and Aniela
Zarzar Tora{\~n}o and Mahmoud Ibrahim and Himanshu
Mishra",
title = "A first-principles approach for treating wastewaters",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26501:1--e26501:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26501",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 October 2020",
}
@Article{Barysz:2021:AMR,
author = "Maria Barysz and Ivan Cernus{\'a}k and Vladimir
Kell{\"o} and Pavel Neogr{\'a}dy",
title = "{AuSi} molecule revisited: {IOTC\slash CASSCF\slash
CASPT2} calculations",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26502:1--e26502:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26502",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 October 2020",
}
@Article{Mohammad-Salim:2021:MED,
author = "Haydar A. Mohammad-Salim and Nivedita Acharjee and
Luis R. Domingo and Hassan H. Abdallah",
title = "A molecular electron density theory study for $ [3 +
2] $ cycloaddition reactions of $1$-pyrroline-$1$-oxide
with disubstituted acetylenes leading to bicyclic
$4$-isoxazolines",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26503:1--e26503:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26503",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 October 2020",
}
@Article{Moghadam:2021:PNR,
author = "Maryam Manafi Moghadam and Mehdi Zamani",
title = "Performance of {NO$_2$} -rich multifunctionalized
{C$_{60}$} derivatives as new high-energy-density
nanomaterials",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26504:1--e26504:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26504",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 October 2020",
}
@Article{Yu:2021:FPS,
author = "Xinyan Yu and Hongliang Zhang and Jie Li and Hui Guo
and Jingkun Wang and Jiacheng Wang and Mengqiu Long",
title = "First-principles study of the adsorption mechanism of
{SO$_2$} and {CF$_4$} on the $ \alpha $-{Al$_2$O$_3$}
(0001) surface",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26507:1--e26507:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26507",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 October 2020",
}
@Article{Enchev:2021:SCM,
author = "Venelin Enchev and Sofia Slavova",
title = "Self-catalytic mechanism of prebiotic reactions: {II}.
{From} urea and glycinamide to hypoxanthine",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26508:1--e26508:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26508",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 October 2020",
}
@Article{Jiang:2021:MBH,
author = "Shan Jiang and Lin Shao and Touwen Fan and Jia-Ming
Duan and Xiao-Tao Chen and Bi-Yu Tang",
title = "Mechanical behavior of high entropy carbide
{(HfTaZrTi)C} and {(HfTaZrNb)C} under high pressure: Ab
initio study",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26509:1--e26509:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26509",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 October 2020",
}
@Article{Rodrigues:2021:ITE,
author = "Nailton Martins Rodrigues and Jos{\'e} Diogo Lisboa
Dutra and Jo{\~a}o B. L. Martins and Ricardo Oliveira
Freire",
title = "{IRMOF-8}: Theoretical evaluation of aluminum doping
on hydrogen, methane, and hydrogen sulfide adsorption",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26510:1--e26510:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26510",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 October 2020",
}
@Article{Chen:2021:SIM,
author = "Xue Chen and Shaohui Zheng",
title = "On the study of influence of molecular arrangements
and dipole moment on exciton binding energy in solid
state",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26511:1--e26511:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26511",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 October 2020",
}
@Article{Sabet-Sarvestani:2021:TDU,
author = "Hossein Sabet-Sarvestani and Mohammad Izadyar and
Hossein Eshghi",
title = "Theoretical designing and understanding of the
performances of {B--H} bridged organocatalysts by $ \pi
$-conjugated molecules in {CO$_2$} hydroboration",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26512:1--e26512:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26512",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 October 2020",
}
@Article{Balachandran:2021:EGG,
author = "Selvaraj Balachandran and Hanyuan Deng and Suresh
Elumalai and Toufik Mansour",
title = "Extremal graphs on geometric-arithmetic index of
tetracyclic chemical graphs",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26516:1--e26516:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26516",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 October 2020",
}
@Article{Ghosh:2021:GQS,
author = "Piu Ghosh and Debraj Nath",
title = "Generalized quantum similarity index: an application
to pseudoharmonic oscillator with isospectral
potentials in {3D}",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26517:1--e26517:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26517",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 October 2020",
}
@Article{Bahar:2021:OAQ,
author = "M. K. Bahar and F. Ungan and H. Kaya and S. Akkoyun",
title = "Optical analysis of quantum dot with
velocity-dependent potential",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26518:1--e26518:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26518",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 November 2020",
}
@Article{Lin:2021:OTT,
author = "Wenshui Lin and Zhangyong Yan and Peifang Fu and
Jia-Bao Liu",
title = "Ordering trees by their {ABC} spectral radii",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26519:1--e26519:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26519",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 October 2020",
}
@Article{Akhter:2021:MIS,
author = "Shehnaz Akhter and Muhammad Imran and Zahid Iqbal",
title = "{Mostar} indices of {SiO$_2$} nanostructures and melem
chain nanostructures",
journal = j-IJQC,
volume = "121",
number = "5",
pages = "e26520:1--e26520:??",
day = "5",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26520",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:00 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 November 2020",
}
@Article{Anonymous:2021:CIVb,
author = "Anonymous",
title = "Cover Image, Volume 121, Issue 6",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26290:1--e26290:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26290",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 February 2021",
}
@Article{Anonymous:2021:IIf,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26289:1--e26289:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26289",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 February 2021",
}
@Article{Mokkath:2021:SCD,
author = "Junais Habeeb Mokkath",
title = "Subfemtosecond charge dynamics in vertically stacked
bilayer silicene",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26521:1--e26521:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26521",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 October 2020",
}
@Article{Sang:2021:TIA,
author = "Shenglong Sang and Fei Chen and Cong Zhang",
title = "Theoretical investigation of aromaticity and charge
transfer in emission process of triarylmethyl radicals
as {OLED} materials",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26522:1--e26522:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26522",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 October 2020",
}
@Article{Jespersen:2021:BMC,
author = "Malte F. Jespersen and Solvejg J{\o}rgensen and
Matthew S. Johnson and Kurt V. Mikkelsen",
title = "Bypassing the multireference character of singlet
molecular oxygen, part 1:1,4-cyclo-addition",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26523:1--e26523:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26523",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 December 2020",
}
@Article{Bhattacharya:2021:EAS,
author = "Labanya Bhattacharya and Sagar Sharma and Sridhar
Sahu",
title = "Enhancement of air stability and photovoltaic
performance in organic solar cells by structural
modulation of bis-amide-based donor-acceptor
copolymers: a computational insight",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26524:1--e26524:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26524",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 October 2020",
}
@Article{Pereira:2021:PVN,
author = "Ander Francisco Pereira and Ingrid Guarnetti Prandi
and Teodorico Castro Ramalho",
title = "Parameterization and validation of a new force field
for {Pt(II)} complexes of
2-(4'-amino-2'-hydroxyphenyl)benzothiazole",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26525:1--e26525:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26525",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 November 2020",
}
@Article{Wang:2021:USE,
author = "Ruijing Wang and Canlin Luo and Qingzhong Li and Steve
Scheiner",
title = "Unusual substituent effects in the {Tr$ \cdot $$
\cdot$$ \cdot $Te} triel bond",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26526:1--e26526:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26526",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 October 2020",
}
@Article{Nie:2021:FFR,
author = "Xing Nie and Yong Yang and Tianlv Xu and Steven R.
Kirk and Samantha Jenkins",
title = "Fatigue and fatigue resistance in {S$_1$} excited
state diarylethenes in electric fields",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26527:1--e26527:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26527",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 November 2020",
}
@Article{Rahimi:2021:LDA,
author = "Rezvan Rahimi and Mohammad Solimannejad",
title = "{Li}-decorated {Al$_2$ C} monolayer as a potential
template for hydrogen storage: a first-principles
perspective",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26528:1--e26528:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26528",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 November 2020",
}
@Article{Martinez-Flores:2021:ITH,
author = "C{\'e}sar Mart{\'\i}nez-Flores",
title = "The information theory of the helium atom in screened
{Coulomb} potentials",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26529:1--e26529:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26529",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 November 2020",
}
@Article{Brezovnik:2021:GCM,
author = "Simon Brezovnik and Niko Tratnik",
title = "General cut method for computing {Szeged}-like
topological indices with applications to molecular
graphs",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26530:1--e26530:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26530",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
note = "See erratum about errors in mathematical expressions
\cite{Anonymous:2022:ESB}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 November 2020",
}
@Article{Zhang:2021:TSH,
author = "Lijuan Zhang and Dazhi Li",
title = "Theoretical studies on how to tune the $ \pi $-hole
pnicogen bonds by substitution and cooperative
effects",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26531:1--e26531:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26531",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 November 2020",
}
@Article{Shin:2021:DFT,
author = "Joong-Won Shin",
title = "Density functional theory computational study of
{[MoPro-H]$^+$ (M = Pb, Ba, or Pt)} complexes in the
gas phase",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26532:1--e26532:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26532",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 November 2020",
}
@Article{Cardenas:2021:ACC,
author = "Gustavo C{\'a}rdenas and Juan J. Nogueira",
title = "An algorithm to correct for the {CASSCF} active space
in multiscale {QM\slash MM} calculations based on
geometry ensembles",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26533:1--e26533:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26533",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 November 2020",
}
@Article{Sullivan:2021:SCI,
author = "Mason Sullivan and Fedor Y. Naumkin",
title = "Supramolecular complexes with insertion-enhanced
polarity and tuned {IR} spectra",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26534:1--e26534:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26534",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 November 2020",
}
@Article{Lu:2021:FPI,
author = "Ruihu Lu and Lixue Xia and Huan Wang and Yan Zhao",
title = "First-principles investigations on the synergistic
effect of {N}-dopant and lattice-strain for {CO$_2$}
reduction to {CO} on graphene",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26535:1--e26535:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26535",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 November 2020",
}
@Article{Cruz:2021:EVV,
author = "Roberto Cruz and Andr{\'e}s David
Santamar{\'\i}a-Galvis and Juan Rada",
title = "Extremal values of vertex-degree-based topological
indices of coronoid systems",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26536:1--e26536:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26536",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 November 2020",
}
@Article{Kostjukova:2021:ESV,
author = "Lyudmila O. Kostjukova and Victor V. Kostjukov",
title = "The electronic states and vibronic absorption spectrum
of berberine in aqueous solution",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26537:1--e26537:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26537",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 November 2020",
}
@Article{Sofi:2021:RFP,
author = "Shakeel Ahmad Sofi and Dinesh C. Gupta",
title = "Robustness in ferromagnetic phase stability,
half-metallic behavior and transport properties of
cobalt-based full-{Heuslers} compounds: a first
principles approach",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26538:1--e26538:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26538",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 November 2020",
}
@Article{Wu:2021:MIL,
author = "Weirong Wu and Hua Hou and Yan Yang and Tingzhen Li",
title = "Mechanistic insight into ligand-promoted {C-H}
alkenylation of arenes with alkynes: a computational
study",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26541:1--e26541:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26541",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 November 2020",
}
@Article{Jin:2021:ISN,
author = "Xinghui Jin and Menghui Xiao and Luhao Liu and Jianhua
Zhou and Bingcheng Hu",
title = "Investigation on a series of
$3$-nitro-1,2,4-triazol-$5$-one based energetic
derivatives: Molecular design and screening",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26542:1--e26542:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26542",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 November 2020",
}
@Article{Onate:2021:FIV,
author = "Clement A. Onate and Michael C. Onyeaju",
note = "See comment \cite{Nascimento:2021:CFI} and reply \cite{Onate:2021:RCF}.",
title = "{Fisher} information of a vector potential for
time-dependent {Feinberg--Horodecki} equation",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26543:1--e26543:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26543",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 November 2020",
}
@Article{Choluj:2021:PII,
author = "Marta Cho{\l}uj and Bartosz B{\l}asiak and Wojciech
Bartkowiak",
title = "Partitioning of the interaction-induced polarizability
of molecules in helium environments",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26544:1--e26544:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26544",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 November 2020",
}
@Article{Liu:2021:PEP,
author = "Chengwei Liu and Yun Shi and Yaning Shang and Xin Wang
and Dan Liu and Bhekie B. Mamba and Alex T. Kuvarega
and Jianzhou Gui",
title = "Promoting effect of {PdZn} alloy for selective
hydrogenation of $5$-hydroxylmethylfurfural: an
experimental and density functional theory study",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26545:1--e26545:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26545",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 December 2020",
}
@Article{Chen:2021:VAP,
author = "Chang-Yuan Chen and Dong-Sheng Sun and Guo-Hua Sun and
Xiao-Hua Wang and Yuan You and Shi-Hai Dong",
title = "The visualization of the angular probability
distribution for the angular {Teukolsky} equation with
$ m \neq 0 $",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26546:1--e26546:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26546",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 November 2020",
}
@Article{Du:2021:FTE,
author = "Zhibin Du and Akbar Ali and Rabbia Rafee and Zahid
Raza and Muhammad Kamran Jamil",
title = "On the first two extremum {Zagreb} indices and
coindices of chemical trees",
journal = j-IJQC,
volume = "121",
number = "6",
pages = "e26547:1--e26547:??",
day = "15",
month = mar,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26547",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 November 2020",
}
@Article{Anonymous:2021:CIVc,
author = "Anonymous",
title = "Cover Image, Volume 121, Issue 7",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26292:1--e26292:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26292",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 February 2021",
}
@Article{Anonymous:2021:IIg,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26291:1--e26291:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26291",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 February 2021",
}
@Article{Zhang:2021:GOC,
author = "Jun Zhang and Vassiliki-Alexandra Glezakou",
title = "Global optimization of chemical cluster structures:
Methods, applications, and challenges",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26553:1--e26553:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26553",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 November 2020",
}
@Article{Pena:2021:ODM,
author = "Jos{\'e} Juan Pe{\~n}a and Jes{\'u}s Morales and
Jes{\'u}s Garc{\'\i}a-Ravelo and Jaime Avenda{\~n}o and
Jes{\'u}s Garc{\'\i}a-Mart{\'\i}nez",
title = "On the one-dimensional {Morse} potential as limit of a
class of multiparameter exponential-type radial
potential",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26572:1--e26572:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26572",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 December 2020",
}
@Article{Xu:2021:ERT,
author = "Shaohua Xu and Gangqiang Qin and Quan Jiang and Qianyi
Cui and Aijun Du and Chongjun Zhao and Qiao Sun",
title = "{N$_2$} electrochemical reduction on two dimensional
transition metal monoborides: a density functional
theory study",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26548:1--e26548:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26548",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 November 2020",
}
@Article{Thompson:2021:ITW,
author = "David C. Thompson and James S. M. Anderson and K. D.
Sen",
title = "Information theory and {Wigner} crystallization: a
model perspective",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26549:1--e26549:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26549",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 November 2020",
}
@Article{Wu:2021:DRM,
author = "Zhen-Yu Wu and Hong Zhang",
title = "The different resonant modes for the special {2D\slash
1D} hybrid structures in the visible-light region",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26550:1--e26550:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26550",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 December 2020",
}
@Article{Martinez-Aguilar:2021:SFO,
author = "Espiridi{\'o}n Mart{\'\i}nez-Aguilar and H'Linh Hmok
and Jordi Ribas-Ari{\~n}o and Jes{\'u}s Mar{\'\i}a
Siqueiros Beltrones and Rosendo Lozada-Morales",
title = "Structural, ferroelectric, and optical properties of
{Bi$^{3+}$} doped {YFeO$_3$}: a first-principles
study",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26551:1--e26551:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26551",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 November 2020",
}
@Article{Mondal:2021:SNA,
author = "Rintu Mondal and Debasis Mukhopadhyay",
title = "Study of non-adiabatic interactions among low-lying
electronic states of {HeH$_2^+$} with its implication
in its dissociation into various species",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26552:1--e26552:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26552",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 November 2020",
}
@Article{Okun:2021:UAE,
author = "Pavel Okun and Kieron Burke",
title = "Uncommonly accurate energies for the general quartic
oscillator",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26554:1--e26554:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26554",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
note = "See comment \cite{Turbiner:2021:CUA}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 December 2020",
}
@Article{Buchel:2021:DQM,
author = "Ralf C. B{\"u}chel and Dominik A. Rudolph and Irmgard
Frank",
title = "Deterministic quantum mechanics: the role of the
{Maxwell--Boltzmann} distribution",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26555:1--e26555:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26555",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 December 2020",
}
@Article{Sahni:2021:SPT,
author = "Viraht Sahni",
title = "{Schr{\"o}dinger--Pauli} theory of electrons: New
perspectives",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26556:1--e26556:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26556",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 December 2020",
}
@Article{Li:2021:DSN,
author = "Yan Li and Zhiqiang Zhang",
title = "A {DFT} study on {NHC}-catalyzed $ [4 + 2] $
annulation of {2H}-azirines with ketones: Mechanism and
selectivity",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26557:1--e26557:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26557",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 December 2020",
}
@Article{Horchani:2021:RVS,
author = "Ridha Horchani and Haikel Jelassi and Akpan N. Ikot
and Uduakobong S. Okorie",
title = "Rotation vibration spectrum of potassium molecules via
the improved generalized {P{\"o}schl--Teller}
oscillator",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26558:1--e26558:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26558",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 December 2020",
}
@Article{Vassetti:2021:EPD,
author = "Dario Vassetti and Fr{\'e}d{\'e}ric Labat",
title = "Evaluation of the performances of different atomic
charge and nonelectrostatic models in the
finite-difference {Poisson--Boltzmann} approach",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26560:1--e26560:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26560",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 November 2020",
}
@Article{Li:2021:DFTb,
author = "Junqing Li and Lihua Kang",
title = "The density functional theory study of {2D}
nonmetallic catalyst defective graphene for acetylene
hydration",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26561:1--e26561:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26561",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 December 2020",
}
@Article{Silva:2021:MFR,
author = "Mateus Xavier Silva and Jadson Cl{\'a}udio Belchior
and Breno Rodrigues Lamaghere Galv{\~a}o",
title = "Mechanisms for {N$_3$} formation in radiated solid
nitrogen: Computational predictions including excited
electronic states",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26562:1--e26562:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26562",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 November 2020",
}
@Article{Sun:2021:TSA,
author = "Yanan Sun and Junfang Yao and Yizhen Tang and Yunju
Zhang and Wenzhong Wu and Jingyu Sun",
title = "Theoretical study on the atmospheric degradation
mechanism and subsequent products of
{E,E-2,4-hexadienal} with hydroxyl radical",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26563:1--e26563:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26563",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 December 2020",
}
@Article{Kilic:2021:ORP,
author = "Kadir Kili{\c{c}} and Mustafa Kemal Bahar",
title = "Optical response of plasma processed quantum dot under
the external fields",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26564:1--e26564:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26564",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
note = "See erratum \cite{Bahar:2022:EOR}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 November 2020",
}
@Article{Vashchenko:2021:SSD,
author = "Alexander V. Vashchenko and Anton V. Kuzmin and Bagrat
A. Shainyan",
title = "Single {Si}-doped fullerene as a catalyst in the
oxygen reduction reaction: a quantum chemical insight",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26565:1--e26565:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26565",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 December 2020",
}
@Article{Liu:2021:FPI,
author = "Lili Liu and Lei Hu and Shanshan Liu and Jing Xiong
and Qin Liao and Yufeng Wen",
title = "First-principles investigations on the ground-state
bulk properties and lattice constant dependent
half-metallic ferrimagnetism of {Mn$_2$NbSi}
full-{Heusler} compound",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26566:1--e26566:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26566",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 November 2020",
}
@Article{Chatterjee:2021:DAR,
author = "Subhojyoti Chatterjee and Fengyi Liu and Feng Wang",
title = "Differentiation of alkyl radicals: a route through
chemical graph theory",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26567:1--e26567:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26567",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 December 2020",
}
@Article{Guan:2021:REP,
author = "Meihua Guan and Guangmin Ren and Xiaochao Zhang and
Qirui Zhang and Changming Zhang and Rui Li and Caimei
Fan",
title = "Regulating electronic properties of {BiOBr} to enhance
visible light response via 3d transition metals doping:
{DFT + U} calculations",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26568:1--e26568:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26568",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 November 2020",
}
@Article{Romanova:2021:IMD,
author = "Ksenia Romanova and Alena Kremleva and Yuriy
Galyametdinov",
title = "Ab initio molecular dynamics study of the structure
and supramolecular organization in mesogenic
{lanthanum(III)} complexes with $ \beta $-diketones and
{Lewis} bases",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26569:1--e26569:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26569",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 December 2020",
}
@Article{Saha:2021:ESC,
author = "Jayanta K. Saha and Sukhamoy Bhattacharyya and Sk.
Faruque Ahmed",
title = "Electronic structure calculations of compressed {Li}
atom using composite technique under {Ritz} variational
framework",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26570:1--e26570:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26570",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 November 2020",
}
@Article{Chamorro:2021:MHH,
author = "Yuly Chamorro and Edison Fl{\'o}rez and Alejandro
Maldonado and Gustavo Aucar and Albeiro Restrepo",
title = "Microsolvation of heavy halides",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26571:1--e26571:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26571",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 December 2020",
}
@Article{Subramani:2021:KDM,
author = "Mohanapriya Subramani and Akilan Rajamani and Ramasamy
Shankar",
title = "Kinetics and degradation mechanism of atmospheric
isoprene (2-methyl-1, $3$-butadiene {(C$_5$H$_8$)})
with chlorine radical and its derivatives --- a
theoretical study",
journal = j-IJQC,
volume = "121",
number = "7",
pages = "e26573:1--e26573:??",
day = "5",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26573",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:01 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 November 2020",
}
@Article{Anonymous:2021:CIVd,
author = "Anonymous",
title = "Cover Image, Volume 121, Issue 8",
journal = j-IJQC,
volume = "121",
number = "8",
pages = "e26294:1--e26294:??",
day = "15",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26294",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 March 2021",
}
@Article{Anonymous:2021:IIh,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "121",
number = "8",
pages = "e26293:1--e26293:??",
day = "15",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26293",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 March 2021",
}
@Article{Lu:2021:TIM,
author = "Nan Lu and Hui Liang and Ping Qian and Xiaozheng Lan
and Chengxia Miao",
title = "Theoretical investigation on the mechanism and
enantioselectivity of organocatalytic asymmetric
{Povarov} reactions of anilines and aldehydes",
journal = j-IJQC,
volume = "121",
number = "8",
pages = "e26574:1--e26574:??",
day = "15",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26574",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 November 2020",
}
@Article{Pandey:2021:ISA,
author = "Chhama Pandey and Gulzar Ahmed and Ramesh Sharma and
Yamini Sharma",
title = "Ab initio study of anisotropic properties in
isomorphic {TiX$_2$ (X = S, Se, Te)}",
journal = j-IJQC,
volume = "121",
number = "8",
pages = "e26575:1--e26575:??",
day = "15",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26575",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 December 2020",
}
@Article{Wang:2021:FPSa,
author = "Jiao Wang and Zhiguo Xing and Zhenlin Lu and Kaining
Ding and Haidou Wang",
title = "First-principle study of the properties in {BaTiO$_3$}
and the electronic structure of {H$_2$ O} adsorption on
{BaTiO$_3$}",
journal = j-IJQC,
volume = "121",
number = "8",
pages = "e26576:1--e26576:??",
day = "15",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26576",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 December 2020",
}
@Article{Kapusta:2021:KET,
author = "Dmitry P. Kapusta and Fedor D. Mulashkin and Maria G.
Khrenova",
title = "Keto-enol tautomerism of the
4,5-dimethyl-$2$-(2'-hydroxyphenyl)imidazole in water
solution: Modeling equilibrium between neutral forms
and accurate assignment of the absorption bands",
journal = j-IJQC,
volume = "121",
number = "8",
pages = "e26577:1--e26577:??",
day = "15",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26577",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 November 2020",
}
@Article{Zhang:2021:CUO,
author = "Li Zhang and Ya-Ling Ye and Xiao-Ling Zhang and
Xiang-Hui Li and Qiao-Hong Chen and Jing-Hua Chen and
Wei-Ming Sun",
title = "Cisplatin under oriented external electric fields: a
deeper insight into electrochemotherapy at the
molecular level",
journal = j-IJQC,
volume = "121",
number = "8",
pages = "e26578:1--e26578:??",
day = "15",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26578",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 December 2020",
}
@Article{Lu:2021:SLE,
author = "Hongyan Lu and Nini Xue and Zhongxun Zhu",
title = "On the signless {Laplacian Estrada} index of uniform
hypergraphs",
journal = j-IJQC,
volume = "121",
number = "8",
pages = "e26579:1--e26579:??",
day = "15",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26579",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 December 2020",
}
@Article{Ray:2021:ASD,
author = "Koustuv Ray and Aditya Shankar Sandupatla and Goutam
Deo",
title = "Activity and stability descriptors of {Ni} based alloy
catalysts for dry reforming of methane: a density
functional theory study",
journal = j-IJQC,
volume = "121",
number = "8",
pages = "e26580:1--e26580:??",
day = "15",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26580",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 December 2020",
}
@Article{Monu:2021:SEP,
author = "Monu and Binod Kumar Oram and Biman Bandyopadhyay",
title = "Simultaneous exhibition of positive and negative
cooperativity by purely {C-- H$ \cdots $OH}-bonded
(1,3-cyclohexanedione)$_n$ ($n$ = 2--6) clusters: a
density functional theoretical investigation",
journal = j-IJQC,
volume = "121",
number = "8",
pages = "e26581:1--e26581:??",
day = "15",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26581",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 December 2020",
}
@Article{Zerrouki:2021:FPC,
author = "Tayeb Zerrouki and Habib Rached and Djamel Rached and
Messaoud Caid and Oualid Cheref and Mohamed Rabah",
title = "First-principles calculations to investigate
structural stabilities, mechanical and optoelectronic
properties of {NbCoSn} and {NbFeSb} half-{Heusler}
compounds",
journal = j-IJQC,
volume = "121",
number = "8",
pages = "e26582:1--e26582:??",
day = "15",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26582",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 December 2020",
}
@Article{Quattrociocchi:2021:MVD,
author = "Daniel G. S. Quattrociocchi and Antonio Rafael de
Oliveira and Jos{\'e} Walkimar de Mesquita Carneiro and
Carlos Murilo Romero Rocha and Ant{\'o}nio J. C.
Varandas",
title = "{MP2} versus density functional theory calculations in
{CO$_2$} -sequestration reactions with anions: Basis
set extrapolation and solvent effects",
journal = j-IJQC,
volume = "121",
number = "8",
pages = "e26583:1--e26583:??",
day = "15",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26583",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 December 2020",
}
@Article{Yang:2021:BFT,
author = "Yong Yang and Tianlv Xu and Steven R. Kirk and
Samantha Jenkins",
title = "Bond flexing, twisting, anharmonicity and responsivity
for the infrared-active modes of benzene",
journal = j-IJQC,
volume = "121",
number = "8",
pages = "e26584:1--e26584:??",
day = "15",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26584",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 December 2020",
}
@Article{Sirin:2021:CID,
author = "Pinar Seyitdanlioglu Sirin and Pervin {\"U}nal Civcir
and Canan Unaleroglu",
title = "A computational insight on designing low electronic
energy gap benzothiadiazole\slash
benzoselenadiazole-pyrrole copolymers",
journal = j-IJQC,
volume = "121",
number = "8",
pages = "e26585:1--e26585:??",
day = "15",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26585",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 December 2020",
}
@Article{Turbiner:2021:UCA,
author = "Alexander V. Turbiner and Juan Carlos Lopez Vieyra and
Juan Carlos del Valle and Daniel Julia Nader",
title = "Ultra-compact accurate wave functions for {He}-like
and {Li}-like iso-electronic sequences and variational
calculus: {I}. {Ground} state",
journal = j-IJQC,
volume = "121",
number = "8",
pages = "e26586:1--e26586:??",
day = "15",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26586",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 December 2020",
}
@Article{Kaledin:2021:ESA,
author = "Leonid A. Kaledin and Alexey L. Kaledin and Michael C.
Heaven",
title = "The electronic structure of the actinide oxides and
their singly and doubly charged cations: a ligand field
approach",
journal = j-IJQC,
volume = "121",
number = "8",
pages = "e26588:1--e26588:??",
day = "15",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26588",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 December 2020",
}
@Article{Li:2021:TIC,
author = "Siman Li and Li Shi and Wei Gao",
title = "Topological indices computing on random chain
structures",
journal = j-IJQC,
volume = "121",
number = "8",
pages = "e26589:1--e26589:??",
day = "15",
month = apr,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26589",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 December 2020",
}
@Article{Anonymous:2021:CIVe,
author = "Anonymous",
title = "Cover Image, Volume 121, Issue 9",
journal = j-IJQC,
volume = "121",
number = "9",
pages = "e26296:1--e26296:??",
day = "5",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26296",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 March 2021",
}
@Article{Anonymous:2021:IIi,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "121",
number = "9",
pages = "e26295:1--e26295:??",
day = "5",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26295",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 March 2021",
}
@Article{Ouadah:2021:TQA,
author = "Ouahiba Ouadah and Ghouti Merad and Hayet Si
Abdelkader",
title = "Theoretic quantum analysis of mechanical and
electronic properties of {TiAl-M (M = Mo, W, Cu and
Zn)}",
journal = j-IJQC,
volume = "121",
number = "9",
pages = "e26590:1--e26590:??",
day = "5",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26590",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 December 2020",
}
@Article{Alvarado:2021:AAG,
author = "Ra{\'u}l Alvarado and Nicol{\'a}s Ramos-Berdullas and
Marcos Mandado",
title = "On the adsorption affinity of graphene and white
graphene sheets by dioxin-like pollutants",
journal = j-IJQC,
volume = "121",
number = "9",
pages = "e26591:1--e26591:??",
day = "5",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26591",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 December 2020",
}
@Article{Zhu:2021:EUH,
author = "Qiangyuan Zhu",
title = "Extremal $k$-uniform hypertrees on incidence energy",
journal = j-IJQC,
volume = "121",
number = "9",
pages = "e26592:1--e26592:??",
day = "5",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26592",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 January 2021",
}
@Article{Jorgensen:2021:BAP,
author = "Maria W. J{\o}rgensen and Stephan P. A. Sauer",
title = "Benchmarking anisotropic polarizabilities for 14
(hetero)-aromatic molecules at {RPA}, {RPA(D)}, {HRPA},
{HRPA(D)}, {SOPPA}, {SOPPA(CC2)}, {SOPPA(CCSD)}, {CC2},
{CCSD} and {CC3} levels",
journal = j-IJQC,
volume = "121",
number = "9",
pages = "e26593:1--e26593:??",
day = "5",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26593",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 December 2020",
}
@Article{Kirmani:2021:TIQ,
author = "Syed Ajaz K. Kirmani and Parvez Ali and Faizul Azam",
title = "Topological indices and {QSPR\slash QSAR} analysis of
some antiviral drugs being investigated for the
treatment of {COVID-19} patients",
journal = j-IJQC,
volume = "121",
number = "9",
pages = "e26594:1--e26594:??",
day = "5",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26594",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 December 2020",
}
@Article{Tian:2021:TRT,
author = "Wen-Juan Tian",
title = "Triple-ring tubular {MB$_{36}$ (M = Mg, Ca, Sr, Ba)}
with threefold aromaticity",
journal = j-IJQC,
volume = "121",
number = "9",
pages = "e26595:1--e26595:??",
day = "5",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26595",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 December 2020",
}
@Article{Majid:2021:FPSb,
author = "Abdul Majid and Maryam Sana and Salah Ud-Din Khan and
Ashfaq Ahmad",
title = "A first-principles study on improvement of
photoinjection in organic dyes",
journal = j-IJQC,
volume = "121",
number = "9",
pages = "e26596:1--e26596:??",
day = "5",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26596",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 January 2021",
}
@Article{Radenkovic:2021:MAC,
author = "Slavko Radenkovi{\'c}",
title = "A method for analyzing the cyclic electron
delocalization interaction between different rings in
polycyclic molecules",
journal = j-IJQC,
volume = "121",
number = "9",
pages = "e26597:1--e26597:??",
day = "5",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26597",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 December 2020",
}
@Article{Varandas:2021:CVE,
author = "Ant{\'o}nio J. C. Varandas",
title = "Canonical versus explicitly correlated coupled
cluster: Post-complete-basis-set extrapolation and the
quest of the complete-basis-set limit",
journal = j-IJQC,
volume = "121",
number = "9",
pages = "e26598:1--e26598:??",
day = "5",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26598",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 December 2020",
}
@Article{Lantz:2021:DLI,
author = "Victor Lantz and Najmeh Abiri and Gillis Carlsson and
Mats-Erik Pistol",
title = "Deep learning for inverse problems in quantum
mechanics",
journal = j-IJQC,
volume = "121",
number = "9",
pages = "e26599:1--e26599:??",
day = "5",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26599",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 December 2020",
}
@Article{Uppalapati:2021:STA,
author = "Pramod Kumar Uppalapati and Avni Berisha and
Krishnasamy Velmurugan and Raju Nandhakumar and Ajit
Khosla and Tongxiang Liang",
title = "Salen type additives as corrosion mitigator for {Ni-W}
alloys: Detailed electronic\slash atomic-scale
computational illustration",
journal = j-IJQC,
volume = "121",
number = "9",
pages = "e26600:1--e26600:??",
day = "5",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26600",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 December 2020",
}
@Article{Morsli:2021:SEE,
author = "Amaria Morsli and Ali Bentouaf and Benzerdjab Amina
Mahdad and Ibrahim Ameri and Mohammed Ameri and Brahim
A{\"\i}ssa",
title = "Structural, electronic, elastic, magnetic and
thermodynamic properties of {Mn$_2$LuZ (Z = B, Al, Ga
and In)} {Heusler} compounds: a first-principle study",
journal = j-IJQC,
volume = "121",
number = "9",
pages = "e26601:1--e26601:??",
day = "5",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26601",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 December 2020",
}
@Article{Deng:2021:EMI,
author = "Kecai Deng and Shuchao Li",
title = "Extremal {Mostar} indices of tree-like polyphenyls",
journal = j-IJQC,
volume = "121",
number = "9",
pages = "e26602:1--e26602:??",
day = "5",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26602",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 December 2020",
}
@Article{Neto:2021:TTD,
author = "Armando S. de Rezende Neto and Leandro Seixas",
title = "Toward a two-dimensional {NbS$_2$}-based electrode for
lithium-ion batteries",
journal = j-IJQC,
volume = "121",
number = "9",
pages = "e26603:1--e26603:??",
day = "5",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26603",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 January 2021",
}
@Article{Zhao:2021:SIL,
author = "Chuan-Zhen Zhao and Huang Yu and Min-Min Zhu and Si-Yu
Sun and Yu Guo",
title = "Sulfur impurity level in the {O}-rich {ZnS$_x$O$_{1 -
x}$} alloy obtained by first principle calculations",
journal = j-IJQC,
volume = "121",
number = "9",
pages = "e26604:1--e26604:??",
day = "5",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26604",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Mar 24 15:47:02 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 February 2021",
}
@Article{Anonymous:2021:CIVf,
author = "Anonymous",
title = "Cover Image, Volume 121, Issue 10",
journal = j-IJQC,
volume = "121",
number = "10",
pages = "e26298:1--e26298:??",
day = "15",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26298",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 April 2021",
}
@Article{Anonymous:2021:IIj,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "121",
number = "10",
pages = "e26297:1--e26297:??",
day = "15",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26297",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 April 2021",
}
@Article{Iribarne:2021:AOM,
author = "Federico Iribarne and Pablo A. Denis",
title = "Adsorption of organic molecules on graphene and
fluorographene: an unresolved discrepancy between
experiment and theory",
journal = j-IJQC,
volume = "121",
number = "10",
pages = "e26605:1--e26605:??",
day = "15",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26605",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 February 2021",
}
@Article{Guler:2021:FPS,
author = "Emre G{\"u}ler and Melek G{\"u}ler and Sule Ugur and
G{\"o}kay Ugur",
title = "First principles study of electronic, elastic, optical
and magnetic properties of {Rh$_2$MnX (X = Ti, Hf, Sc,
Zr, Zn)} {Heusler} alloys",
journal = j-IJQC,
volume = "121",
number = "10",
pages = "e26606:1--e26606:??",
day = "15",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26606",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 February 2021",
}
@Article{Ding:2021:EAP,
author = "Jijun Ding and Yanxin Jin and Haixia Chen",
title = "Electronic and adsorption properties of the
zigzag-edged triangle graphene nanosheets",
journal = j-IJQC,
volume = "121",
number = "10",
pages = "e26607:1--e26607:??",
day = "15",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26607",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 February 2021",
}
@Article{Liu:2021:GSP,
author = "Qin Liu and Chengbin Fu and Bo Xiao and Yanchun Li and
Jianbo Cheng and Zhenbo Liu and Xin Yang and Xiufeng Xu
and Hongtao Cui and Qingzhong Li",
title = "Graphitic {SiC}: a potential anode material for
{Na}-ion battery with extremely high storage capacity",
journal = j-IJQC,
volume = "121",
number = "10",
pages = "e26608:1--e26608:??",
day = "15",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26608",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 February 2021",
}
@Article{Abdullayev:2021:CMS,
author = "Yusif Abdullayev and Vagif Abbasov and Fuzuli Nasirov
and Nigar Rzayeva and Leyla Nasibova and Jochen
Autschbach",
title = "Computational mechanistic studies of the
carbon--carbon double bond difunctionalization via
epoxidation and subsequent aminolysis in vegetable
oils",
journal = j-IJQC,
volume = "121",
number = "10",
pages = "e26609:1--e26609:??",
day = "15",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26609",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 February 2021",
}
@Article{Shubin:2021:FOO,
author = "Aleksandr A. Shubin and Viktor Yu. Kovalskii and
Sergey Ph. Ruzankin and Igor L. Zilberberg and Valentin
N. Parmon and Felix N. Tomilin and Pavel V. Avramov",
title = "The {Fe$^{IV}$O$ \cdot $} oxyl unit as a key
intermediate in water oxidation on the
{Fe$^{III}$}--hydroxide: {DFT} predictions",
journal = j-IJQC,
volume = "121",
number = "10",
pages = "e26610:1--e26610:??",
day = "15",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26610",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 February 2021",
}
@Article{Dedecek:2021:SDD,
author = "Jiri Dedecek and Edyta Tabor and Prokopis C.
Andrikopoulos and Stepan Sklenak",
title = "Splitting dioxygen over distant binuclear transition
metal cationic sites in zeolites. {Effect} of the
transition metal cation",
journal = j-IJQC,
volume = "121",
number = "10",
pages = "e26611:1--e26611:??",
day = "15",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26611",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 February 2021",
}
@Article{Gall:2021:QCS,
author = "Marian Gall and Martin Breza",
title = "Quantum-chemical study of
octafluoro-spirobi[triphosphazene]",
journal = j-IJQC,
volume = "121",
number = "10",
pages = "e26613:1--e26613:??",
day = "15",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26613",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 January 2021",
}
@Article{Tang:2021:CLE,
author = "Jia-Min Tang and Yin-Feng Wang and Qin Tian and
Xue-Xia Liu and Zhijun Wang and Jiangen Huang and
Hua-Rong Zhang and Kai Yang and Zhi-Ru Li",
title = "Conversions of localized excess electrons and spin
states under external electric field: Inter-cage
electron-transfer isomer {(C$_{20}$F$_{20}$)$_3$
\&K$_2$}",
journal = j-IJQC,
volume = "121",
number = "10",
pages = "e26614:1--e26614:??",
day = "15",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26614",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 February 2021",
}
@Article{Saxena:2021:IDG,
author = "Raghav Saxena and V B K Sai Phani Kumar Avanigadda and
Raghvendra Singh and Vishal Agarwal",
title = "Ab initio dynamics of gas-phase and aqueous-phase
hydrolysis of adenosine triphosphate",
journal = j-IJQC,
volume = "121",
number = "10",
pages = "e26615:1--e26615:??",
day = "15",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26615",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 February 2021",
}
@Article{Nath:2021:RVE,
author = "Debraj Nath and Amlan K. Roy",
title = "Ro-vibrational energy and thermodynamic properties of
molecules subjected to {Deng--Fan} potential through an
improved approximation",
journal = j-IJQC,
volume = "121",
number = "10",
pages = "e26616:1--e26616:??",
day = "15",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26616",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 February 2021",
}
@Article{Liu:2021:DBB,
author = "Jia-Bao Liu and Micheal Arockiaraj and M.
Arulperumjothi and Savari Prabhu",
title = "Distance based and bond additive topological indices
of certain repurposed antiviral drug compounds tested
for treating {COVID-19}",
journal = j-IJQC,
volume = "121",
number = "10",
pages = "e26617:1--e26617:??",
day = "15",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26617",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 February 2021",
}
@Article{Bose:2021:QCP,
author = "Amartya Bose and Nancy Makri",
title = "Quantum-classical path integral evaluation of reaction
rates with a near-equilibrium flux formulation",
journal = j-IJQC,
volume = "121",
number = "10",
pages = "qua26618:1--qua26618:??",
day = "15",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26618",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 February 2021",
}
@Article{Tran:2021:DMR,
author = "Van Tan Tran and Quoc Tri Tran",
title = "A density matrix renormalization group investigation
on the electronic states of {MnGe$_n^{- / 0 / +}$} ($n$
= 1--3) clusters",
journal = j-IJQC,
volume = "121",
number = "10",
pages = "e26619:1--e26619:??",
day = "15",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26619",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 February 2021",
}
@Article{Pakravesh:2021:MET,
author = "Faezeh Pakravesh and Mohammad Izadyar and Foroogh
Arkan",
title = "Molecular engineering of triphenylamine-based
metal-free organic dyes for dye-sensitized solar
cells",
journal = j-IJQC,
volume = "121",
number = "10",
pages = "e26620:1--e26620:??",
day = "15",
month = may,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26620",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:14 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 February 2021",
}
@Article{Anonymous:2021:CIVg,
author = "Anonymous",
title = "Cover Image, Volume 121, Issue 11",
journal = j-IJQC,
volume = "121",
number = "11",
pages = "e26300:1--e26300:??",
day = "5",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26300",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 April 2021",
}
@Article{Anonymous:2021:IIk,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "121",
number = "11",
pages = "e26299:1--e26299:??",
day = "5",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26299",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 April 2021",
}
@Article{Li:2021:TMS,
author = "Jing Li and Wei Guan",
title = "Theoretical mechanistic study of nickel-catalyzed
anti-{Markovnikov} hydroarylation of alkenes",
journal = j-IJQC,
volume = "121",
number = "11",
pages = "e26621:1--e26621:??",
day = "5",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26621",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 February 2021",
}
@Article{Deng:2021:MTE,
author = "Hanyuan Deng and Zikai Tang and Renfang Wu",
title = "Molecular trees with extremal values of {Sombor}
indices",
journal = j-IJQC,
volume = "121",
number = "11",
pages = "e26622:1--e26622:??",
day = "5",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26622",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 February 2021",
}
@Article{Chen:2021:CDS,
author = "Jitian Chen and Tianyu Du and Liuzhou Gao and
Zhongjing Chai and Hao Dong",
title = "Computation-driven synthesis of pentothal sodium",
journal = j-IJQC,
volume = "121",
number = "11",
pages = "e26624:1--e26624:??",
day = "5",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26624",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 February 2021",
}
@Article{Majid:2021:DSS,
author = "Abdul Majid and Hajra Kanwal and Salah Ud-Din Khan and
Ashfaq Ahmad",
title = "A {DFT} study of structural and thermal properties of
{$2$D} layers",
journal = j-IJQC,
volume = "121",
number = "11",
pages = "e26625:1--e26625:??",
day = "5",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26625",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 February 2021",
}
@Article{Wang:2021:FPSb,
author = "Chao Wang and Jianfeng Wang and Di Ma and Shijie Zhu
and Liguo Wang and Shaokang Guan",
title = "First-principles studies on structure stability,
segregation, and work function of {Mg} doped with metal
elements",
journal = j-IJQC,
volume = "121",
number = "11",
pages = "e26626:1--e26626:??",
day = "5",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26626",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 February 2021",
}
@Article{Imran:2021:WPI,
author = "Muhammad Imran and Mehar Ali Malik and Ramsha Javed",
title = "{Wiener} polarity index and related molecular
topological descriptors of titanium oxide nanotubes",
journal = j-IJQC,
volume = "121",
number = "11",
pages = "e26627:1--e26627:??",
day = "5",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26627",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 February 2021",
}
@Article{Majumdar:2021:DFS,
author = "Sangita Majumdar and Amlan K. Roy",
title = "Density functional study of atoms spatially confined
inside a hard sphere",
journal = j-IJQC,
volume = "121",
number = "11",
pages = "e26630:1--e26630:??",
day = "5",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26630",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 February 2021",
}
@Article{Ali:2021:SMW,
author = "Akbar Ali and Zhibin Du and Syeda Sifwa Zaineb and
Tariq Alraqad",
title = "On the second maximum {Wiener} polarity index of
chemical trees of a fixed order",
journal = j-IJQC,
volume = "121",
number = "11",
pages = "e26631:1--e26631:??",
day = "5",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26631",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 February 2021",
}
@Article{Bones:2021:ECV,
author = "Don X. Bones and Justin T. Malme and Erik P. Hoy",
title = "Examining conductance values in the biphenyl molecular
switch with reduced density matrices",
journal = j-IJQC,
volume = "121",
number = "11",
pages = "e26633:1--e26633:??",
day = "5",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26633",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 February 2021",
}
@Article{Pereira:2021:DSM,
author = "Lucas Carvalho Pereira and Bruno Spolon Marangoni and
Valter Arag{\~a}o do Nascimento",
title = "Dynamics and stability of matter-wave solitons in
cigar-shaped {Bose--Einstein} condensates dragged by
{P{\"o}schl--Teller} potential",
journal = j-IJQC,
volume = "121",
number = "11",
pages = "e26634:1--e26634:??",
day = "5",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26634",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 February 2021",
}
@Article{Meng:2021:TDB,
author = "Jingwei Meng and Chenglong Wang and Minghua Cheng and
Shuhai Zhang and Ruijun Gou and Yahong Chen and Yang
Li",
title = "The thermal decomposition behavior of the {TNT-RDX-Al}
explosive by molecular kinetic simulation",
journal = j-IJQC,
volume = "121",
number = "11",
pages = "e26635:1--e26635:??",
day = "5",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26635",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 February 2021",
}
@Article{Bian:2021:CSI,
author = "Huiting Bian and Yifan Zhang and Yongjin Wang and Jun
Zhao and Xiaohui Ruan and Jing Li",
title = "Computational study of inversion-topomerization
pathways in 1,3-dimethylcyclohexane and
1,4-dimethylcyclohexane: {Ab} initio conformational
analysis",
journal = j-IJQC,
volume = "121",
number = "11",
pages = "e26636:1--e26636:??",
day = "5",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26636",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 March 2021",
}
@Article{Kang:2021:FPE,
author = "Sung Gu Kang",
title = "First-principles exploration of {MgTi$_2$O$_5$} and
{MgV$_2$O$_5$} for {CO$_2$} capture and conversion",
journal = j-IJQC,
volume = "121",
number = "11",
pages = "e26637:1--e26637:??",
day = "5",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26637",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 February 2021",
}
@Article{Suleiman:2021:GIB,
author = "Motasem Suleiman and Fioralba Taullaj and Ulrich
Fekl",
title = "Group-{IV}-based selective {C--H} bond activation of a
diamondoid --- a density functional theory study",
journal = j-IJQC,
volume = "121",
number = "11",
pages = "e26638:1--e26638:??",
day = "5",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26638",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 February 2021",
}
@Article{Bozkaya:2021:MFC,
author = "Ugur Bozkaya",
title = "{Molint 1.0}: a framework for the computation of
molecular integrals and their derivatives for
density-fitted methods",
journal = j-IJQC,
volume = "121",
number = "11",
pages = "e26623:1--e26623:??",
day = "5",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26623",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 February 2021",
}
@Article{Anonymous:2021:CIVh,
author = "Anonymous",
title = "Cover Image, Volume 121, Issue 12",
journal = j-IJQC,
volume = "121",
number = "12",
pages = "e26302:1--e26302:??",
day = "15",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26302",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 May 2021",
}
@Article{Anonymous:2021:IIl,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "121",
number = "12",
pages = "e26301:1--e26301:??",
day = "15",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26301",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 May 2021",
}
@Article{Tariq:2021:TEM,
author = "Saad Tariq and Ahmad A. Mubarak and Farida Hamioud",
title = "Tuning the electronic and magnetic properties of
{CoZr$_x$Nb$_{1 - x}$FeSi} alloys for spintronic and
thermoelectric applications",
journal = j-IJQC,
volume = "121",
number = "12",
pages = "e26628:1--e26628:??",
day = "15",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26628",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 March 2021",
}
@Article{Semenov:2021:BDF,
author = "Valentin A. Semenov and Leonid B. Krivdin",
title = "Benchmark density functional theory calculations of
{$^{13}$C NMR} chemical shifts of the natural
antimalarial compounds with a new basis set {$ 3
z$-S}",
journal = j-IJQC,
volume = "121",
number = "12",
pages = "e26639:1--e26639:??",
day = "15",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26639",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 February 2021",
}
@Article{Filho:2021:SSE,
author = "Luciano F. Filho and Fernando N. N. Pansini and
F{\'a}bio A. L. de Souza",
title = "Size and shape effects on the stability, electronic
structure, and {Raman} spectroscopy of {(SrO)$_n$}
nanoclusters",
journal = j-IJQC,
volume = "121",
number = "12",
pages = "e26642:1--e26642:??",
day = "15",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26642",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 February 2021",
}
@Article{Huang:2021:BFS,
author = "Xia Huang and Hong Zhang and Xin-Lu Cheng",
title = "Bandgaps in free-standing monolayer {TiO$_2$}: {Ab}
initio diffusion quantum {Monte Carlo} study",
journal = j-IJQC,
volume = "121",
number = "12",
pages = "e26643:1--e26643:??",
day = "15",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26643",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 February 2021",
}
@Article{Robles-Navarro:2021:CNB,
author = "Andr{\'e}s Robles-Navarro and Mariano
Rodriguez-Bautista and Patricio Fuentealba and Carlos
C{\'a}rdenas",
title = "The change in the nature of bonding in the {Li$_2$}
dimer under confinement",
journal = j-IJQC,
volume = "121",
number = "12",
pages = "e26644:1--e26644:??",
day = "15",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26644",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 March 2021",
}
@Article{Lima:2021:ITP,
author = "Francisco Cleiton E. Lima and Allan R. P. Moreira and
Carlos Alberto S. Almeida",
title = "Information and thermodynamic properties of a
non-{Hermitian} particle ensemble",
journal = j-IJQC,
volume = "121",
number = "12",
pages = "e26645:1--e26645:??",
day = "15",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26645",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 February 2021",
}
@Article{Mokkath:2021:PPN,
author = "Junais Habeeb Mokkath",
title = "Plasmonic properties of nanohybrids made of metallic
nanoring and benzene molecules",
journal = j-IJQC,
volume = "121",
number = "12",
pages = "e26646:1--e26646:??",
day = "15",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26646",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 March 2021",
}
@Article{Rached:2021:PNQ,
author = "Habib Rached",
title = "Prediction of a new quaternary {Heusler} alloy within
a good electrical response at high temperature for
spintronics applications: {DFT} calculations",
journal = j-IJQC,
volume = "121",
number = "12",
pages = "e26647:1--e26647:??",
day = "15",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26647",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 March 2021",
}
@Article{Nascimento:2021:CFI,
author = "Jo{\~a}o P. G. Nascimento and Vanderley Aguiar and
Raimundo N. {Costa Filho} and Jo{\~a}o Milton {Pereira,
Jr.}",
title = "Comment on {``Fisher information of a vector potential
for time-dependent Feinberg--Horodecki equation''}",
journal = j-IJQC,
volume = "121",
number = "12",
pages = "e26629:1--e26629:??",
day = "15",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26629",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
note = "See \cite{Onate:2021:FIV,Onate:2021:RCF}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 March 2021",
}
@Article{Onate:2021:RCF,
author = "Clement A. Onate and Michael C. Onyeaju",
title = "Reply to the comment on {``Fisher information of a
vector potential for time-dependent
Feinberg--Horodecki''}",
journal = j-IJQC,
volume = "121",
number = "12",
pages = "e26629:1--e26629:??",
day = "15",
month = jun,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26632",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 18 06:31:15 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
note = "See \cite{Onate:2021:FIV}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 March 2021",
}
@Article{Anonymous:2021:CIVi,
author = "Anonymous",
title = "Cover Image, Volume 121, Issue 13",
journal = j-IJQC,
volume = "121",
number = "13",
pages = "e26304:1--e26304:??",
day = "5",
month = jul,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26304",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:25 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2021",
}
@Article{Anonymous:2021:IIm,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "121",
number = "13",
pages = "e26303:1--e26303:??",
day = "5",
month = jul,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26303",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:25 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2021",
}
@Article{Chen:2021:DFT,
author = "Yang Chen and Donghui Xu and Shuang Zhang and Ruolan
Tan and Laicai Li and Xiang-Yang Liu",
title = "Density functional theory calculations on the
adsorption and degradation characteristics of
ronidazole on the {TiO$_2$} surface",
journal = j-IJQC,
volume = "121",
number = "13",
pages = "e26648:1--e26648:??",
day = "5",
month = jul,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26648",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:25 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 March 2021",
}
@Article{Das:2021:SHA,
author = "Biswajit Das and Arijit Ghoshal",
title = "Stability of the helium atom embedded in classical
nonideal plasmas",
journal = j-IJQC,
volume = "121",
number = "13",
pages = "e26649:1--e26649:??",
day = "5",
month = jul,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26649",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:25 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 March 2021",
}
@Article{Yao:2021:BRA,
author = "Junfang Yao and Yanan Sun and Yizhen Tang and Yunju
Zhang and Wenzhong Wu and Jingyu Sun",
title = "Book Review: {{\booktitle{Atmospheric oxidation of
$4$-(2-methoxyethyl) phenol initiated by OH radical in
the presence of O$_2$ and NO$_x$: a mechanistic and
kinetic study}}}",
journal = j-IJQC,
volume = "121",
number = "13",
pages = "e26650:1--e26650:??",
day = "5",
month = jul,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26650",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:25 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 March 2021",
}
@Article{Jayasree:2021:CUM,
author = "Elambalassery G. Jayasree and Sobhana Reshma and
Mohanan Aswathy",
title = "Computationally unraveling the mechanism and
selectivity of five and six membered {N}-heterocyclic
carbene-catalyzed alkyne hydrochalcogenation",
journal = j-IJQC,
volume = "121",
number = "13",
pages = "e26652:1--e26652:??",
day = "5",
month = jul,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26652",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:25 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 March 2021",
}
@Article{Xie:2021:HPC,
author = "Hui Hui Xie and Li Guang Jiao and Aihua Liu and Yew
Kam Ho",
title = "High-precision calculation of relativistic corrections
for hydrogen-like atoms with screened {Coulomb}
potentials",
journal = j-IJQC,
volume = "121",
number = "13",
pages = "e26653:1--e26653:??",
day = "5",
month = jul,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26653",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:25 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 March 2021",
}
@Article{Khan:2021:PFD,
author = "Gohar Zeb Khan and Imrana Ashraf and Arif Ullah and
Bakht Amin Bacha",
title = "{Plasmon}'s {Fizeau}-dragging effect at the interface
of atomic and nano-composites media",
journal = j-IJQC,
volume = "121",
number = "13",
pages = "e26655:1--e26655:??",
day = "5",
month = jul,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26655",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:25 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 March 2021",
}
@Article{Hamli:2021:TIN,
author = "Meryem Hamli and Djillali Bensaid and Amel Benkada and
Nour eddine Bouzouira and Kadour Bencherif and Fathi
Benzoudji",
title = "Theoretical investigation of novel half {Heusler}
compounds {MRhSb (M = Nb and Ta)}: For optoelectronic
and thermoelectric applications",
journal = j-IJQC,
volume = "121",
number = "13",
pages = "e26656:1--e26656:??",
day = "5",
month = jul,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26656",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:25 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 March 2021",
}
@Article{Lu:2021:CEH,
author = "Yousong Lu and Tianlei Zhang and Makroni Lily and
Weina Wang and Fengyi Liu and Wenliang Wang",
title = "The catalytic effects of {H$_2$O}, basic and acidic
catalysts on the gas-phase hydrolysis mechanism of
carbonyl fluoride {(CF$_2$O)}",
journal = j-IJQC,
volume = "121",
number = "13",
pages = "e26657:1--e26657:??",
day = "5",
month = jul,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26657",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:25 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 March 2021",
}
@Article{Yakar:2021:ESO,
author = "Yusuf Yakar and Bekir {\c{C}}akir and Celalettin Demir
and Ayhan {\"O}zmen",
title = "Energy states, oscillator strengths and
polarizabilities of many electron atoms confined by an
impenetrable spherical cavity",
journal = j-IJQC,
volume = "121",
number = "13",
pages = "e26658:1--e26658:??",
day = "5",
month = jul,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26658",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:25 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 March 2021",
}
@Article{Guseinov:2021:CCA,
author = "I. I. Guseinov and B. A. Mamedov",
title = "Corrigendum to: {``On the calculation of arbitrary
multielectron molecular integrals over Slater-Type
orbitals using recurrence relations for overlap
integrals I. Single-Center expansion method'' [Int. J.
Quantum Chem., 78 (2000) 146--152]}",
journal = j-IJQC,
volume = "121",
number = "13",
pages = "e26640:1--e26640:??",
day = "5",
month = jul,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26640",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:25 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 February 2021",
}
@Article{Rossi:2021:CIV,
author = "Alessandro Rossi and Paul G. Baity and Vera M.
Sch{\"a}fer and Martin Weides",
title = "Cover Image, Volume 121, Issue 14",
journal = j-IJQC,
volume = "121",
number = "14",
pages = "e26306:1--e26306:??",
day = "15",
month = jul,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26306",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:26 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 June 2021",
}
@Article{Anonymous:2021:IIn,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "121",
number = "14",
pages = "e26305:1--e26305:??",
day = "15",
month = jul,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26305",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:26 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 June 2021",
}
@Article{Rossi:2021:QCH,
author = "Alessandro Rossi and Paul G. Baity and Vera M.
Sch{\"a}fer and Martin Weides",
title = "Quantum computing hardware in the cloud: Should a
computational chemist care?",
journal = j-IJQC,
volume = "121",
number = "14",
pages = "e26688:1--e26688:??",
day = "15",
month = jul,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26688",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:26 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 May 2021",
}
@Article{Aireti:2021:CLS,
author = "Maidina Aireti and Yi Jiang and Haibin Cao and Haiming
Duan and Xiuhua Cui and Qun Jing and Xun Xue",
title = "The cage-like structure enhanced magnetic moment in
{ScK$_n$} ($ n = 2$--$ 12$) clusters: a
first-principles jointed particle swarm optimization
investigation",
journal = j-IJQC,
volume = "121",
number = "14",
pages = "e26654:1--e26654:??",
day = "15",
month = jul,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26654",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:26 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 April 2021",
}
@Article{Rani:2021:AIL,
author = "Babita Rani and Vladimir Bubanja and Vijay K. Jindal",
title = "Atomistic insights into lithium adsorption and
migration on phosphorus-doped graphene",
journal = j-IJQC,
volume = "121",
number = "14",
pages = "e26659:1--e26659:??",
day = "15",
month = jul,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26659",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:26 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 March 2021",
}
@Article{Yao:2021:EMT,
author = "Li-Hua Yao and Jian-Guo Zhao and Jing-Wei Li",
title = "Effects of microstructural tailoring on {Na} storage
performance of graphene",
journal = j-IJQC,
volume = "121",
number = "14",
pages = "e26660:1--e26660:??",
day = "15",
month = jul,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26660",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:26 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 March 2021",
}
@Article{Mao:2021:AAB,
author = "Xiaotong Mao and Lin Zhu and Aiping Fu",
title = "Arsenene, antimonene and bismuthene as anchoring
materials for lithium-sulfur batteries: a computational
study",
journal = j-IJQC,
volume = "121",
number = "14",
pages = "e26661:1--e26661:??",
day = "15",
month = jul,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26661",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:26 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 March 2021",
}
@Article{Kostjukova:2021:TDA,
author = "Lyudmila O. Kostjukova and Svetlana V. Leontieva and
Victor V. Kostjukov",
title = "{TD-DFT} absorption spectrum of {Azure A} in aqueous
solution: Vibronic transitions and electronic
properties",
journal = j-IJQC,
volume = "121",
number = "14",
pages = "e26662:1--e26662:??",
day = "15",
month = jul,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26662",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:26 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 April 2021",
}
@Article{Castro:2021:NAD,
author = "Pedro J. Castro and Satoshi Maeda and Keiji Morokuma",
title = "Non-adiabatic dynamic of atmospheric unimolecular
photochemical reactions of 4,4-difluoro-crotonaldehyde
using {TD-DFT} and {TSH} approaches",
journal = j-IJQC,
volume = "121",
number = "14",
pages = "e26663:1--e26663:??",
day = "15",
month = jul,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26663",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:26 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 April 2021",
}
@Article{Kalita:2021:SSP,
author = "Amlan J. Kalita and Shahnaz S. Rohman and Chayanika
Kashyap and Sabnam S. Ullah and Indrani Baruah and
Lakhya J. Mazumder and Ankur K. Guha",
title = "In silico search for planar hexacoordinate silicon
atom: a kinetically viable species",
journal = j-IJQC,
volume = "121",
number = "14",
pages = "e2664:1--e2664:??",
day = "15",
month = jul,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26664",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:26 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 March 2021",
}
@Article{Gunko:2021:ACD,
author = "Vladimir M. Gun'ko",
title = "Atomic charge distribution functions as a tool to
analyze electronic structure of molecular and cluster
systems",
journal = j-IJQC,
volume = "121",
number = "14",
pages = "e26665:1--e26665:??",
day = "15",
month = jul,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26665",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:26 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 March 2021",
}
@Article{Cui:2021:EVD,
author = "Xing-Hao Cui and Xiao-Hong Li and Shan-Shan Li and
Hong-Ling Cui",
title = "The effect of vacancy defect on quantum capacitance,
electronic and magnetic properties of {Sc$_2$CF$_2$}
monolayer",
journal = j-IJQC,
volume = "121",
number = "14",
pages = "e26666:1--e26666:??",
day = "15",
month = jul,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26666",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:26 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 March 2021",
}
@Article{Anonymous:2021:CIVj,
author = "Anonymous",
title = "Cover Image, Volume 121, Issue 15",
journal = j-IJQC,
volume = "121",
number = "15",
pages = "e26308:1--e26308:??",
day = "5",
month = aug,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26308",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:26 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 June 2021",
}
@Article{Anonymous:2021:IIo,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "121",
number = "15",
pages = "e26307:1--e26307:??",
day = "5",
month = aug,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26307",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:26 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 June 2021",
}
@Article{Yin:2021:HPE,
author = "Fangqian Yin and Tingchun Zhu and Chunhua Dong and Bin
Li and Le Zhang",
title = "{H$_2$} promoting effect in {Cr\slash PNP}-catalyzed
ethylene tetramerization: a density functional theory
study",
journal = j-IJQC,
volume = "121",
number = "15",
pages = "e26667:1--e26667:??",
day = "5",
month = aug,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26667",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:26 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 April 2021",
}
@Article{Tang:2021:ABA,
author = "Yingqi Tang and Wenbo Huai and Hao Li and Xiaotong Mao
and Ju Xie and Jin Yong Lee and Aiping Fu",
title = "Adsorption of {[BF$_4$]$^-$} anion-based ionic liquids
on phosphorene, arsenene, and antimonene: a density
functional theory study",
journal = j-IJQC,
volume = "121",
number = "15",
pages = "e26668:1--e26668:??",
day = "5",
month = aug,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26668",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:26 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 April 2021",
}
@Article{Imran:2021:STI,
author = "Muhammad Imran and Mehar Ali Malik and Ramsha Javed",
title = "On {Szeged}-type indices of titanium oxide {TiO$_2$}
nanotubes",
journal = j-IJQC,
volume = "121",
number = "15",
pages = "e26669:1--e26669:??",
day = "5",
month = aug,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26669",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:26 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 April 2021",
}
@Article{Pachori:2021:MSH,
author = "Sanjay Pachori and Rohit Agarwal and Akash Shukla and
Upasana Rani and Ajay Singh Verma",
title = "Mechanically stable with highly absorptive
formamidinium lead halide perovskites
{[HC(NH$_2$)$_2$PbX$_3$; X = Br, Cl]}: Recent advances
and perspectives",
journal = j-IJQC,
volume = "121",
number = "15",
pages = "e26671:1--e26671:??",
day = "5",
month = aug,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26671",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:26 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 April 2021",
}
@Article{Hoat:2021:FRS,
author = "D. M. Hoat and Duy Khanh Nguyen and Vo Van On and
Bakhtiar {Ul Haq} and J. F. Rivas-Silva and Gregorio
H. Cocoletzi",
title = "Feature-rich structural, electronic, magnetic and
optical properties of the fluorine- and
nitrogen-incorporated {CaF$_2$} compound",
journal = j-IJQC,
volume = "121",
number = "15",
pages = "e26672:1--e26672:??",
day = "5",
month = aug,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26672",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:26 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 April 2021",
}
@Article{Khan:2021:DCB,
author = "Memoona Khan and Faiza Jilani and Amna Ayub and Zubera
Naseem and Ali Raza Ayub and Muhammad Shabir Mahr and
Javed Iqbal",
title = "Designing of cyanobenzene based small molecules with
suitable photovoltaic parameters for organic solar
cells",
journal = j-IJQC,
volume = "121",
number = "15",
pages = "e26673:1--e26673:??",
day = "5",
month = aug,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26673",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:26 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 May 2021",
}
@Article{Akhter:2021:CMI,
author = "Shehnaz Akhter and Zahid Iqbal and Adnan Aslam and Wei
Gao",
title = "Computation of {Mostar} index for some graph
operations",
journal = j-IJQC,
volume = "121",
number = "15",
pages = "e26674:1--e26674:??",
day = "5",
month = aug,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26674",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:26 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 April 2021",
}
@Article{Mirzaie-Khalilabadi:2021:INC,
author = "Elahe Mirzaie-Khalilabadi and Maryam Dehestani",
title = "Investigation of nonadiabatic coupling and diabatic
electronic population dynamics on {F$_2$O$^+$} cation
within multi reference configuration interaction
calculations",
journal = j-IJQC,
volume = "121",
number = "15",
pages = "e26675:1--e26675:??",
day = "5",
month = aug,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26675",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:26 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 April 2021",
}
@Article{Talukder:2021:TSM,
author = "Srijeeta Talukder and Dipayan Seal and Pulak Naskar
and Pinaki Chaudhury and Subhasree Ghosh",
title = "A two state model study of photo-detachment dynamics
driven by an optimally designed polychromatic field: a
simulated annealing based optimisation",
journal = j-IJQC,
volume = "121",
number = "15",
pages = "e26676:1--e26676:??",
day = "5",
month = aug,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26676",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:26 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 April 2021",
}
@Article{S:2021:FDI,
author = "Lekshmi R. S. and Sivaranjana Reddy Vennapusa",
title = "Formation and decay of intersystem crossing receiver
triplet state in terthiophene and quaterthiophene",
journal = j-IJQC,
volume = "121",
number = "15",
pages = "e26677:1--e26677:??",
day = "5",
month = aug,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26677",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:26 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 April 2021",
}
@Article{Anonymous:2021:CIVk,
author = "Anonymous",
title = "Cover Image, Volume 121, Issue 16",
journal = j-IJQC,
volume = "121",
number = "16",
pages = "e26310:1--e26310:??",
day = "15",
month = aug,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26310",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:27 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 July 2021",
}
@Article{Anonymous:2021:IIp,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "121",
number = "16",
pages = "e26309:1--e26309:??",
day = "15",
month = aug,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26309",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:27 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 July 2021",
}
@Article{Naserian:2021:ISP,
author = "Samira Naserian and Mohammad Izadyar and Foroogh
Arkan",
title = "Insight into the semiconducting performance of
tetraphenyldipyranylidene derivatives in organic
field-effect transistors",
journal = j-IJQC,
volume = "121",
number = "16",
pages = "qua26678:1--qua26678:??",
day = "15",
month = aug,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26678",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:27 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 April 2021",
}
@Article{Chettri:2021:IMS,
author = "B. Chettri and Prof. P. K. Patra and Lalmuanchhana and
Lalhriatzuala and Swati Verma and B. Keshav Rao and
Mohan L. Verma and Vishal Thakur and Narender Kumar and
Nguyen N. Hieu and D. P. Rai",
title = "Induced magnetic states upon electron-hole injection
at {B} and {N} sites of hexagonal boron nitride
bilayer: a density functional theory study",
journal = j-IJQC,
volume = "121",
number = "16",
pages = "e26680:1--e26680:??",
day = "15",
month = aug,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26680",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:27 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 April 2021",
}
@Article{Ryzhkov:2021:FPS,
author = "Mikhail V. Ryzhkov and Andrei N. Enyashin and Bernard
Delley",
title = "First-principles study on the plutonium ions
interaction with diamide molecules in acid solutions",
journal = j-IJQC,
volume = "121",
number = "16",
pages = "e26681:1--e26681:??",
day = "15",
month = aug,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26681",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:27 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 June 2021",
}
@Article{Sharma:2021:NSS,
author = "Aditi Sharma and Oruganti S. K. S. Sastri",
title = "Numerical solution of {Schrodinger} equation for
rotating {Morse} potential using matrix methods with
{Fourier} sine basis and optimization using variational
{Monte-Carlo} approach",
journal = j-IJQC,
volume = "121",
number = "16",
pages = "e26682:1--e26682:??",
day = "15",
month = aug,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26682",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:27 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 April 2021",
}
@Article{Ren:2021:ETM,
author = "Yuehong Ren and Qingzhen Han and Qiaozhi Su and Jie
Yang and Yuehong Zhao and Hao Wen and Zhaotan Jiang",
title = "Effects of 4d transition metals doping on the
photocatalytic activities of anatase {TiO$_2$} (101)
surface",
journal = j-IJQC,
volume = "121",
number = "16",
pages = "e26683:1--e26683:??",
day = "15",
month = aug,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26683",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:27 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 April 2021",
}
@Article{Paquier:2021:SRC,
author = "Julien Paquier and Julien Toulouse",
title = "Short-range correlation energy of the relativistic
homogeneous electron gas",
journal = j-IJQC,
volume = "121",
number = "16",
pages = "e26685:1--e26685:??",
day = "15",
month = aug,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26685",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:27 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 May 2021",
}
@Article{Reinhardt:2021:MAP,
author = "Peter Reinhardt and Ilya Popov and Andrei L.
Tchougr{\'e}eff",
title = "Minimum atomic parameter basis sets for elements 1-54
in a {Hartree--Fock} setting",
journal = j-IJQC,
volume = "121",
number = "16",
pages = "e26687:1--e26687:??",
day = "15",
month = aug,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26687",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:27 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 May 2021",
}
@Article{Quintal:2021:AIA,
author = "Alan Quintal and Eugenia Dzib and Filiberto
Ort{\'\i}z-Chi and Pablo Jaque and Albeiro Restrepo and
Gabriel Merino",
title = "Automating the {IRC-Analysis} within {Eyringpy}",
journal = j-IJQC,
volume = "121",
number = "16",
pages = "e26684:1--e26684:??",
day = "15",
month = aug,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26684",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:27 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 May 2021",
}
@Article{Anonymous:2021:CIVm,
author = "Anonymous",
title = "Cover Image, Volume 121, Issue 17",
journal = j-IJQC,
volume = "121",
number = "17",
pages = "e26312:1--e26312:??",
day = "5",
month = sep,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26312",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:27 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 July 2021",
}
@Article{Anonymous:2021:IIq,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "121",
number = "17",
pages = "e26311:1--e26311:??",
day = "5",
month = sep,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26311",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:27 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 July 2021",
}
@Article{Liu:2021:MSI,
author = "Hechao Liu and Hanlin Chen and Qiqi Xiao and Xiaona
Fang and Zikai Tang",
title = "More on {Sombor} indices of chemical graphs and their
applications to the boiling point of benzenoid
hydrocarbons",
journal = j-IJQC,
volume = "121",
number = "17",
pages = "e26689:1--e26689:??",
day = "5",
month = sep,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26689",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:27 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 May 2021",
}
@Article{Martins:2021:RSP,
author = "Francisco A. Martins and Matheus P. Freitas",
title = "Regio and stereochemical probes of iodine interactions
in diiodocyclododecanes",
journal = j-IJQC,
volume = "121",
number = "17",
pages = "e26739:1--e26739:??",
day = "5",
month = sep,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26739",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:27 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2021",
}
@Article{Fang:2021:EVS,
author = "Xiaona Fang and Lihua You and Hechao Liu",
title = "The expected values of {Sombor} indices in random
hexagonal chains, phenylene chains and {Sombor} indices
of some chemical graphs",
journal = j-IJQC,
volume = "121",
number = "17",
pages = "e26740:1--e26740:??",
day = "5",
month = sep,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26740",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:27 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 June 2021",
}
@Article{Zeng:2021:CIS,
author = "Lian Zeng and Yuhe Jiang and Jinting Wu and Hongbo Li
and Jianguo Zhang",
title = "Computational investigation and screening of
high-energy-density materials: Based on nitrogen-rich
1,2,4,5-tetrazine energetic derivatives",
journal = j-IJQC,
volume = "121",
number = "17",
pages = "e26742:1--e26742:??",
day = "5",
month = sep,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26742",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:27 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 May 2021",
}
@Article{Reinhardt:2021:SDA,
author = "Peter Reinhardt and Ilya Popov and Andrei L.
Tchougr{\'e}eff",
title = "Spatial distribution of atomic electronic density for
elements 1--54 as coming from a {Hartree--Fock}
treatment within the minimum atomic parameters
paradigm",
journal = j-IJQC,
volume = "121",
number = "17",
pages = "e26690:1--e26690:??",
day = "5",
month = sep,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26690",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:27 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 May 2021",
}
@Article{Jana:2021:RSE,
author = "Irina Jana and Suhita Basumallick and Sourav Pal and
Nayana Vaval",
title = "Resonance study: Effect of partial triples excitation
using complex absorbing potential-based {Fock}-space
multi-reference coupled cluster",
journal = j-IJQC,
volume = "121",
number = "17",
pages = "e26738:1--e26738:??",
day = "5",
month = sep,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26738",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:27 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2021",
}
@Article{Boomadevi:2021:BRG,
author = "Shanmugam Boomadevi and Mohanraj Ramachandran and
Karuppannan Balamurugan and Dipali Nayak and Rajalingam
Thangavel and Krishnamoorthy Pandiyan and Sambandam
Anandan and Dilibabu Sastikumar",
title = "Book Review: {{\booktitle{Growth, crystal structure,
thermal, spectral studies and density functional theory
computational analysis of an organic nonlinear optical
crystal:
2-3-[2-(4-dimethylaminophenyl)vinyl]-5,5-dimethylcyclohex-$2$-enylidene-malonitrile}}}",
journal = j-IJQC,
volume = "121",
number = "17",
pages = "e26741:1--e26741:??",
day = "5",
month = sep,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26741",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:27 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 June 2021",
}
@Article{Zhao:2021:MDL,
author = "Xiuxiu Zhao and Yingchao Zhang and Congxia Xie and
Long Tan",
title = "Molecular design of long intra-annular nitrogen
chains: {3H}-tetrazolo[1,5-d]tetrazole-based
high-energy-density materials",
journal = j-IJQC,
volume = "121",
number = "17",
pages = "e26743:1--e26743:??",
day = "5",
month = sep,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26743",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:27 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 May 2021",
}
@Article{Anonymous:2021:CIVn,
author = "Anonymous",
title = "Cover Image, Volume 121, Issue 18",
journal = j-IJQC,
volume = "121",
number = "18",
pages = "e26314:1--e26314:??",
day = "15",
month = sep,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26314",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 August 2021",
}
@Article{Anonymous:2021:IIr,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "121",
number = "18",
pages = "e26313:1--e26313:??",
day = "15",
month = sep,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26313",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 August 2021",
}
@Article{Bermudo:2021:OHC,
author = "Sergio Bermudo and Juan Monsalve and Juan Rada",
title = "Orientations of hexagonal chains with extremal values
of the {Randi{\'c}} index",
journal = j-IJQC,
volume = "121",
number = "18",
pages = "e26744:1--e26744:??",
day = "15",
month = sep,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26744",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 May 2021",
}
@Article{Sumita:2021:ALM,
author = "Masato Sumita and Naruki Yoshikawa",
title = "Augmented {Lagrangian} method for spin-coupled wave
function",
journal = j-IJQC,
volume = "121",
number = "18",
pages = "e26746:1--e26746:??",
day = "15",
month = sep,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26746",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2021",
}
@Article{Lima:2021:SPL,
author = "Francisco Cleiton E. Lima and Allan R. P. Moreira and
Laura E. S. Machado and Carlos Alberto S. Almeida",
title = "Statistical properties of linear {Majorana} fermions",
journal = j-IJQC,
volume = "121",
number = "18",
pages = "e26749:1--e26749:??",
day = "15",
month = sep,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26749",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 June 2021",
}
@Article{Pu:2021:PSM,
author = "Delin Pu and Yong Pan",
title = "Prediction the structure, mechanical properties and
melting point of {D8$_m$-Mo$_5$ SiB$_2$} and
{Cmcm-Mo$_5$ SiB$_2$}",
journal = j-IJQC,
volume = "121",
number = "18",
pages = "e26751:1--e26751:??",
day = "15",
month = sep,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26751",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 June 2021",
}
@Article{Wan:2021:MLP,
author = "Zhongyu Wan and Quan-De Wang and Dongchang Liu and
Jinhu Liang",
title = "Machine learning prediction of the optimal carrier
concentration and band gap of quaternary thermoelectric
materials via element feature descriptors",
journal = j-IJQC,
volume = "121",
number = "18",
pages = "e26752:1--e26752:??",
day = "15",
month = sep,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26752",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 June 2021",
}
@Article{Ventura:2021:SFB,
author = "Oscar N. Ventura and Martina Kieninger and Aline Katz
and Mauricio Vega-Teijido and Marc Segovia and Kenneth
Irving",
title = "{SVECV-f12}: Benchmark of a composite scheme for
accurate and cost effective evaluation of reaction
barriers",
journal = j-IJQC,
volume = "121",
number = "18",
pages = "e26745:1--e26745:??",
day = "15",
month = sep,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26745",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2021",
}
@Article{Chen:2021:RMB,
author = "Yu Chen and Yunhua Liao",
title = "Rank of a matrix of block graphs",
journal = j-IJQC,
volume = "121",
number = "18",
pages = "e26748:1--e26748:??",
day = "15",
month = sep,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26748",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 June 2021",
}
@Article{Velasquez:2021:MSB,
author = "Angie Vel{\'a}squez and Yuly Chamorro and Alejandro
Maldonado and Gustavo Aucar and Albeiro Restrepo",
title = "Microsolvation of {Sr$^{2+}$}, {Ba$^{2+}$}:
Structures, energies, bonding, and nuclear magnetic
shieldings",
journal = j-IJQC,
volume = "121",
number = "18",
pages = "e26753:1--e26753:??",
day = "15",
month = sep,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26753",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 June 2021",
}
@Article{Anonymous:2021:CIVo,
author = "Anonymous",
title = "Cover Image, Volume 121, Issue 19",
journal = j-IJQC,
volume = "121",
number = "19",
pages = "e26316:1--e26316:??",
day = "5",
month = oct,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26316",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 August 2021",
}
@Article{Anonymous:2021:IIs,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "121",
number = "19",
pages = "e26315:1--e26315:??",
day = "5",
month = oct,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26315",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 August 2021",
}
@Article{Khalili:2021:CMC,
author = "Fatemeh Khalili and Mohsen Vafaee and Daeheum Cho and
Babak Shokri",
title = "Charge migration in caffeine: a real-time
time-dependent density functional theory study",
journal = j-IJQC,
volume = "121",
number = "19",
pages = "e26754:1--e26754:??",
day = "5",
month = oct,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26754",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 June 2021",
}
@Article{Hou:2021:SDM,
author = "Hua Hou and Baoshan Wang",
title = "Solvent-dependent mechanistic aspects for the redox
reaction of paraquat in basic solution",
journal = j-IJQC,
volume = "121",
number = "19",
pages = "e26757:1--e26757:??",
day = "5",
month = oct,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26757",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 June 2021",
}
@Article{Rani:2021:ETP,
author = "Upasana Rani and Peeyush Kumar Kamlesh and Rohit
Agarwal and Jyoti Kumari and Ajay Singh Verma",
title = "Electronic and thermo-physical properties of double
antiperovskites {X$_6$SOA$_2$ (X = Na, K and A = Cl,
Br, I)}: a non-toxic and efficient energy storage
materials",
journal = j-IJQC,
volume = "121",
number = "19",
pages = "e26759:1--e26759:??",
day = "5",
month = oct,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26759",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 June 2021",
}
@Article{Enchev:2021:BRE,
author = "Venelin Enchev and Nadezhda Markova",
title = "Book Review: {{\booktitle{Effect of external electric
field on the tautomeric equilibrium and structure of
$2$-carbamido-1,3-indandione}}}",
journal = j-IJQC,
volume = "121",
number = "19",
pages = "e26760:1--e26760:??",
day = "5",
month = oct,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26760",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 June 2021",
}
@Article{Ding:2021:FIN,
author = "Sheng Ding and Muhammad Imran Qureshi and Syed Fehmeed
Shah and Asfand Fahad and Muhammad Kamran Jamil and
Jia-Bao Liu",
title = "Face index of nanotubes and regular hexagonal
lattices",
journal = j-IJQC,
volume = "121",
number = "19",
pages = "e26761:1--e26761:??",
day = "5",
month = oct,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26761",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 July 2021",
}
@Article{Cherkaoui:2021:CRU,
author = "Mustapha Cherkaoui and El Hassane Mourid",
title = "Correcting the representations used in teaching
fundamentals of quantum spin to undergraduate and
graduate students",
journal = j-IJQC,
volume = "121",
number = "19",
pages = "e26755:1--e26755:??",
day = "5",
month = oct,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26755",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 June 2021",
}
@Article{Turbiner:2021:CUA,
author = "Alexander V. Turbiner and Juan Carlos del Valle",
title = "Comment on: {Uncommonly accurate energies for the
general quartic oscillator}",
journal = j-IJQC,
volume = "121",
number = "19",
pages = "e26766:1--e26766:??",
day = "5",
month = oct,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26766",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
note = "See \cite{Okun:2021:UAE}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 July 2021",
}
@Article{Okun:2021:RC,
author = "Pavel Okun and Kieron Burke",
title = "Response to comment",
journal = j-IJQC,
volume = "121",
number = "19",
pages = "e26767:1--e26767:??",
day = "5",
month = oct,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26767",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 July 2021",
}
@Article{Anonymous:2021:CIVp,
author = "Anonymous",
title = "Cover Image, Volume 121, Issue 20",
journal = j-IJQC,
volume = "121",
number = "20",
pages = "e26318:1--e26318:??",
day = "15",
month = oct,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26318",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 September 2021",
}
@Article{Anonymous:2021:IIt,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "121",
number = "20",
pages = "e26317:1--e26317:??",
day = "15",
month = oct,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26317",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 September 2021",
}
@Article{Mostafanejad:2021:FPQ,
author = "Mohammad Mostafanejad",
title = "Fractional paradigms in quantum chemistry",
journal = j-IJQC,
volume = "121",
number = "20",
pages = "e26762:1--e26762:??",
day = "15",
month = oct,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26762",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 June 2021",
}
@Article{Kaur:2021:FPI,
author = "Prabhleen Kaur and Md. Ehesan Ali",
title = "First principle investigations of long-range magnetic
exchange interactions via polyacene couplers",
journal = j-IJQC,
volume = "121",
number = "20",
pages = "e26756:1--e26756:??",
day = "15",
month = oct,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26756",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 July 2021",
}
@Article{Mokkath:2021:OFL,
author = "Junais Habeeb Mokkath",
title = "Optical features of ligated semiconducting quantum
dots subjected to an electric field",
journal = j-IJQC,
volume = "121",
number = "20",
pages = "e26763:1--e26763:??",
day = "15",
month = oct,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26763",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 June 2021",
}
@Article{Haldar:2021:MFD,
author = "Soumi Haldar and Kaushik Talukdar and Malaya K. Nayak
and Sourav Pal",
title = "Molecular frame dipole moment of diatomic molecules
within relativistic coupled-cluster framework: a
comparative study of expectation value versus energy
derivative approach",
journal = j-IJQC,
volume = "121",
number = "20",
pages = "e26764:1--e26764:??",
day = "15",
month = oct,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26764",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 June 2021",
}
@Article{Azzouz-Rached:2021:PDT,
author = "Ahmed Azzouz-Rached and Habib Rached and Majibul Haque
Babu and Tariq Hadji and Djamel Rached",
title = "Prediction of double transition metal {(Cr$_{1 -
x}$Zr$_x$)$_2$ AlC MAX} phases as thermal barrier
coatings: Insight from density functional theory",
journal = j-IJQC,
volume = "121",
number = "20",
pages = "e26770:1--e26770:??",
day = "15",
month = oct,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26770",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 July 2021",
}
@Article{Liu:2021:CMH,
author = "Na Liu and Qingzhong Li",
title = "Can metal halides be electron donors in $ \sigma
$-hole and $ \pi $-hole tetrel bonds? {Cooperativity}
with an alkaline-earth bond",
journal = j-IJQC,
volume = "121",
number = "20",
pages = "e26771:1--e26771:??",
day = "15",
month = oct,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26771",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 July 2021",
}
@Article{Zhou:2021:NIS,
author = "Qianlong Zhou and Bingbing Suo",
title = "New implementation of spin-orbit coupling calculation
on multi-configuration electron correlation theory",
journal = j-IJQC,
volume = "121",
number = "20",
pages = "e26772:1--e26772:??",
day = "15",
month = oct,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26772",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 July 2021",
}
@Article{Ariyarathna:2021:SNM,
author = "Isuru R. Ariyarathna",
title = "Superatomic nature of metal encapsulated
dodecahedrane: the case of {M@C$_{20}$H$_{20}$ (M = Li,
Na, Mg$^+$)}",
journal = j-IJQC,
volume = "121",
number = "20",
pages = "e26774:1--e26774:??",
day = "15",
month = oct,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26774",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 July 2021",
}
@Article{Wang:2021:AOR,
author = "Feng Wang and Vladislav Vasilyev",
title = "Accelerating optical reporting for conformation of
tyrosine kinase inhibitors in solutions",
journal = j-IJQC,
volume = "121",
number = "20",
pages = "e26765:1--e26765:??",
day = "15",
month = oct,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26765",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 June 2021",
}
@Article{Aucar:2021:RCE,
author = "Juan J. Aucar and Alejandro F. Maldonado and Juan I.
Melo",
title = "Relativistic corrections of the electric field
gradient in dihalogen molecules {XY (X, Y = F, Cl, Br,
I, At)} within the linear response elimination of the
small component formalism",
journal = j-IJQC,
volume = "121",
number = "20",
pages = "e26769:1--e26769:??",
day = "15",
month = oct,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26769",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:28 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 July 2021",
}
@Article{Anonymous:2021:CIVq,
author = "Anonymous",
title = "Cover Image, Volume 121, Issue 21",
journal = j-IJQC,
volume = "121",
number = "21",
pages = "e26320:1--e26320:??",
day = "5",
month = nov,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26320",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:29 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 September 2021",
}
@Article{Anonymous:2021:IIu,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "121",
number = "21",
pages = "e26319:1--e26319:??",
day = "5",
month = nov,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26319",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:29 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 September 2021",
}
@Article{Vyas:2021:CSA,
author = "Nidhi Vyas and Asmita Sen and Aditya Kumar and Abhinav
Grover",
title = "Computational study of ammonia generation by
iron({III}) and iron({IV}) complexes supported by
trigonal bipyramidal iron",
journal = j-IJQC,
volume = "121",
number = "21",
pages = "e26775:1--e26775:??",
day = "5",
month = nov,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26775",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:29 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 July 2021",
}
@Article{Dong:2021:TEG,
author = "Xueyan Dong and Jucai Yang and Mazhar Amjad Gilani",
title = "Theoretical exploration of global minima, magnetism,
structural stability and growth pattern of
holmium-doped silicon {HoSi$_n^{0 \slash -}$} ($ n =
10$--$ 18$) nanoclusters",
journal = j-IJQC,
volume = "121",
number = "21",
pages = "e26776:1--e26776:??",
day = "5",
month = nov,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26776",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:29 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 July 2021",
}
@Article{ElHachimi:2021:EEP,
author = "Abdel Ghafour {El Hachimi} and Alfredo
Guill{\'e}n-L{\'o}pez and Oscar A. Jaramillo-Quintero
and Marina E. Rinc{\'o}n and Perla Yazm{\'\i}n
Sevilla-Camacho and Jes{\'u}s Mu{\~n}iz",
title = "Exploring the enhanced performance of
{Sb$_2$S$_3$}\slash doped-carbon composites as
potential anode materials for sodium-ion batteries: a
density functional theory approach",
journal = j-IJQC,
volume = "121",
number = "21",
pages = "e26779:1--e26779:??",
day = "5",
month = nov,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26779",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:29 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 July 2021",
}
@Article{Chen:2021:IEZ,
author = "Zhicheng Chen and Yuhang Li and Yonghai Cao and Qiao
Zhang and Hao Yu and Feng Peng",
title = "Inhibitory effect of {Zn$^{2+}$} on the
chain-initiation process of cumene oxidation",
journal = j-IJQC,
volume = "121",
number = "21",
pages = "e26780:1--e26780:??",
day = "5",
month = nov,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26780",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:29 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 July 2021",
}
@Article{Simoes:2021:CSS,
author = "Lu{\'\i}s H. Sim{\~o}es and Rodrigo A. Cormanich",
title = "Challenges in studying steric interactions in highly
strained perhalogenated alkanes and silanes",
journal = j-IJQC,
volume = "121",
number = "21",
pages = "e26785:1--e26785:??",
day = "5",
month = nov,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26785",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:29 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 August 2021",
}
@Article{Wu:2021:CDS,
author = "Jinting Wu and Yuhe Jiang and Zeng Lian and Hongbo Li
and Jianguo Zhang",
title = "Computational design and screening of promising
energetic materials: the coplanar family of novel
heterocycle-based explosives",
journal = j-IJQC,
volume = "121",
number = "21",
pages = "e26788:1--e26788:??",
day = "5",
month = nov,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26788",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:29 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 August 2021",
}
@Article{Kido:2021:TII,
author = "Kentaro Kido",
title = "A theoretical investigation on the intermolecular
potential curve between ruthenium tetroxide and {NO$_X$
(X = 1, 2)}",
journal = j-IJQC,
volume = "121",
number = "21",
pages = "e26781:1--e26781:??",
day = "5",
month = nov,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26781",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:29 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 July 2021",
}
@Article{Daud:2021:CQW,
author = "Mohammad Noh Daud",
title = "Controlling quantum wave packet of electronic motion
on field-dressed {Coulomb} potential of {H$_2^+$} by
carrier-envelope phase-dependent strong field laser
pulses",
journal = j-IJQC,
volume = "121",
number = "21",
pages = "e26783:1--e26783:??",
day = "5",
month = nov,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26783",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:29 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 August 2021",
}
@Article{Sabet-Sarvestani:2021:SEM,
author = "Hossein Sabet-Sarvestani and Hossein Eshghi and
Mohammad Izadyar",
title = "Substituent effects and mechanism studies in {CO$_2$}
transformation to benzoxazinone derivatives as
worthwhile {N}-containing heterocycles: Insight from
{Density} functional theory",
journal = j-IJQC,
volume = "121",
number = "21",
pages = "e26784:1--e26784:??",
day = "5",
month = nov,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26784",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:29 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 July 2021",
}
@Article{Momin:2021:ISE,
author = "Md. Abdul Momin and Md. Aminul Islam and Abhijit
Majumdar",
title = "Influence on structural, electronic and optical
properties of {Fe} doped {ZnS} quantum dot: a density
functional theory based study",
journal = j-IJQC,
volume = "121",
number = "21",
pages = "e26786:1--e26786:??",
day = "5",
month = nov,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26786",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Sep 22 15:31:29 MDT 2021",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 August 2021",
}
@Article{Anonymous:2021:CIVr,
author = "Anonymous",
title = "Cover Image, Volume 121, Issue 22",
journal = j-IJQC,
volume = "121",
number = "22",
pages = "e26322:1--e26322:??",
day = "15",
month = nov,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26322",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 October 2021",
}
@Article{Anonymous:2021:IIv,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "121",
number = "22",
pages = "e26321:1--e26321:??",
day = "15",
month = nov,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26321",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 October 2021",
}
@Article{Liu:2021:TAL,
author = "Jia-Bao Liu and Rosary Maria Singaraj",
title = "Topological analysis of para-line graph of
{Remdesivir} used in the prevention of corona virus",
journal = j-IJQC,
volume = "121",
number = "22",
pages = "e26778:1--e26778:??",
day = "15",
month = nov,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26778",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 August 2021",
}
@Article{Gao:2021:RGP,
author = "Wei Gao and Lu-Lu Ren and Run-Qin Liu and Yong-Chang
Han",
title = "The role of geometric phase in dissociation dynamics
of the {D$^+_2$} molecule",
journal = j-IJQC,
volume = "121",
number = "22",
pages = "e26787:1--e26787:??",
day = "15",
month = nov,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26787",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 August 2021",
}
@Article{Olejniczak:2021:RFD,
author = "Ma{\l}gorzata Olejniczak and Andrej Antusek and
Micha{\l} Jaszu{\'n}ski",
title = "Relativistic frozen density embedding calculations of
solvent effects on the nuclear magnetic resonance
shielding constants of transition metal nuclei",
journal = j-IJQC,
volume = "121",
number = "22",
pages = "e26789:1--e26789:??",
day = "15",
month = nov,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26789",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 August 2021",
}
@Article{Hou:2021:PHE,
author = "Hua Hou and Baoshan Wang",
title = "Prediction on the high-energy density covalent organic
frameworks with diamond network",
journal = j-IJQC,
volume = "121",
number = "22",
pages = "e26790:1--e26790:??",
day = "15",
month = nov,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26790",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 August 2021",
}
@Article{Cherchab:2021:RSE,
author = "Youcef Cherchab and Ali Mir and Rafael
Gonz{\'a}lez-Hern{\'a}ndez and Khedija Talbi and
Abderrahim Bennadji",
title = "The role of the {Scandium} element concentration in
the {YN} matrix: {Ab} initio study of structural,
electronic, mechanical and thermal properties",
journal = j-IJQC,
volume = "121",
number = "22",
pages = "e26791:1--e26791:??",
day = "15",
month = nov,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26791",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 August 2021",
}
@Article{Li:2021:CCB,
author = "Zi Li and Xing Nie and Tianlv Xu and Shuman Li and
Yong Yang and Herbert Fr{\"u}chtl and Tanja van Mourik
and Steven R. Kirk and Martin J. Paterson and Yasuteru
Shigeta and Samantha Jenkins",
title = "Control of chirality, bond flexing and anharmonicity
in an electric field",
journal = j-IJQC,
volume = "121",
number = "22",
pages = "e26793:1--e26793:??",
day = "15",
month = nov,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26793",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 August 2021",
}
@Article{Li:2021:RSN,
author = "Cui-Mei Li and Di Wu and Wei Chen and Jia-Yuan Liu and
Dan Yu and Ying Li",
title = "On reactivity of superatom {Be$_8$C} with nucleophiles
to produce hydrogen",
journal = j-IJQC,
volume = "121",
number = "22",
pages = "e26794:1--e26794:??",
day = "15",
month = nov,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26794",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 August 2021",
}
@Article{Chu:2021:IBS,
author = "Xiumei Chu and Wenjuan Zhu and Wenji Wang",
title = "Influence of bridge-state energy on the electron
transfer relaxation and dephasing rate in a
donor-bridge-acceptor system",
journal = j-IJQC,
volume = "121",
number = "22",
pages = "e26795:1--e26795:??",
day = "15",
month = nov,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26795",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 August 2021",
}
@Article{Haoer:2021:WPS,
author = "Raad Sehen Haoer",
title = "{Wiener} polarity and similar topological descriptors
of some product graphs",
journal = j-IJQC,
volume = "121",
number = "22",
pages = "e26796:1--e26796:??",
day = "15",
month = nov,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26796",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:53 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 August 2021",
}
@Article{Anonymous:2021:CIVs,
author = "Anonymous",
title = "Cover Image, Volume 121, Issue 23",
journal = j-IJQC,
volume = "121",
number = "23",
pages = "e26324:1--e26324:??",
day = "5",
month = dec,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26324",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 October 2021",
}
@Article{Anonymous:2021:IIw,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "121",
number = "23",
pages = "e26323:1--e26323:??",
day = "5",
month = dec,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26323",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 October 2021",
}
@Article{Rada:2021:GPC,
author = "Juan Rada and Jos{\'e} M. Rodr{\'\i}guez and Jos{\'e}
M. Sigarreta",
title = "Geometric properties of chemical graphs",
journal = j-IJQC,
volume = "121",
number = "23",
pages = "e26798:1--e26798:??",
day = "5",
month = dec,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26798",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 August 2021",
}
@Article{Littlefair:2021:AFE,
author = "Josh D. Littlefair and Daniel J. Cole and Thomas J.
Penfold",
title = "On assessing functional errors in density functional
theory using atomisation energies and electric field
gradients",
journal = j-IJQC,
volume = "121",
number = "23",
pages = "e26799:1--e26799:??",
day = "5",
month = dec,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26799",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 August 2021",
}
@Article{Dong:2021:ATD,
author = "Shizhi Dong and Yanshuai Li and Bingshuai Zhu and
Ruichuan Li and Wenlong Shang and Linghui Chen and
Jinyu Zhang and Zhilong Zhao and Lin Guo",
title = "Application of two-dimensional sandwich structure
supported {Pt} single-atom catalysts in photocatalytic
hydrogen evolution: a first-principles study",
journal = j-IJQC,
volume = "121",
number = "23",
pages = "e26800:1--e26800:??",
day = "5",
month = dec,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26800",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 August 2021",
}
@Article{Jiang:2021:SST,
author = "Xin Jiang and Zhenming Zhang and Diqiang Luo and
Jinglin You and Chaobin Lai",
title = "Structural stability and thermodynamic properties of
{(Y$_2$O$_3$)$_n$} ($ n = 1$--$ 15$) clusters based on
density functional theory",
journal = j-IJQC,
volume = "121",
number = "23",
pages = "e26802:1--e26802:??",
day = "5",
month = dec,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26802",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 August 2021",
}
@Article{Ryzhikov:2021:PES,
author = "Maxim R. Ryzhikov and Svetlana G. Kozlova",
title = "Potential energy surface and band gap landscape of
molybdenum and titanium disulfides",
journal = j-IJQC,
volume = "121",
number = "23",
pages = "e26803:1--e26803:??",
day = "5",
month = dec,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26803",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 August 2021",
}
@Article{Kashinski:2021:DFT,
author = "David O. Kashinski and Tyler J. Radziewicz and Matthew
G. Suarez and Constantine C. Stephens and Edward F. C.
Byrd",
title = "Density functional theory calculation of the
{Renner--Teller} effect in {NCO}: {Preliminary}
assessment of exact exchange energy on the accuracy of
the {$ X^2 \Pi $} {Renner} coefficient",
journal = j-IJQC,
volume = "121",
number = "23",
pages = "e26804:1--e26804:??",
day = "5",
month = dec,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26804",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 August 2021",
}
@Article{Sorensen:2021:NTN,
author = "Lasse K. S{\o}rensen",
title = "{Nakatsuji}'s theorem of the necessary and sufficient
conditions of the wave function revisited",
journal = j-IJQC,
volume = "121",
number = "23",
pages = "e26805:1--e26805:??",
day = "5",
month = dec,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26805",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 August 2021",
}
@Article{Tao:2021:ERB,
author = "Neng Tao and Yuan Cheng and Song Lu and Haoran Xing
and Muhammad Usman Shahid and Siuming Lo and Heping
Zhang",
title = "Experimental and {ReaxFF-based} molecular dynamics
studies of the reaction of oxygen with {DR-2} as a low
global warming potential working fluid",
journal = j-IJQC,
volume = "121",
number = "23",
pages = "e26806:1--e26806:??",
day = "5",
month = dec,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26806",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 August 2021",
}
@Article{Anonymous:2021:C,
author = "Anonymous",
title = "Corrigendum",
journal = j-IJQC,
volume = "121",
number = "23",
pages = "e26801:1--e26801:??",
day = "5",
month = dec,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26801",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 August 2021",
}
@Article{Anonymous:2021:CIVt,
author = "Anonymous",
title = "Cover Image, Volume 121, Issue 24",
journal = j-IJQC,
volume = "121",
number = "24",
pages = "e26326:1--e26326:??",
day = "15",
month = dec,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26326",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 November 2021",
}
@Article{Anonymous:2021:IIx,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "121",
number = "24",
pages = "e26325:1--e26325:??",
day = "15",
month = dec,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26325",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 November 2021",
}
@Article{Rohr:2021:NTM,
author = "Merle I. S. R{\"o}hr",
title = "New theoretical methods for the exploration of
functional landscapes",
journal = j-IJQC,
volume = "121",
number = "24",
pages = "e26747:1--e26747:??",
day = "15",
month = dec,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26747",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 June 2021",
}
@Article{Araujo:2021:CRA,
author = "Judith P. Ara{\'u}jo and Maikel Y. Ballester",
title = "A comparative review of 50 analytical representation
of potential energy interaction for diatomic systems:
100 years of history",
journal = j-IJQC,
volume = "121",
number = "24",
pages = "e26808:1--e26808:??",
day = "15",
month = dec,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26808",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 August 2021",
}
@Article{Mittal:2021:TAS,
author = "Ankit Mittal and Rita Kakkar",
title = "A theoretical assessment of the structural and
electronic features of some retrochalcones",
journal = j-IJQC,
volume = "121",
number = "24",
pages = "e26797:1--e26797:??",
day = "15",
month = dec,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26797",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 August 2021",
}
@Article{Zobair:2021:EBT,
author = "Mian Muhammad Zobair and Mehar Ali Malik and Hani
Shaker",
title = "Eccentricity-based topological invariants of tightest
nonadjacently configured stable pentagonal structure of
carbon nanocones",
journal = j-IJQC,
volume = "121",
number = "24",
pages = "e26807:1--e26807:??",
day = "15",
month = dec,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26807",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 August 2021",
}
@Article{Kuzmin:2021:CNB,
author = "Anton V. Kuzmin and Bagrat A. Shainyan",
title = "Carbon nanotube-based titanium- and zirconium-doped
{[M-N$_4$]} type {ORR} catalysts. {First} principle
study",
journal = j-IJQC,
volume = "121",
number = "24",
pages = "e26809:1--e26809:??",
day = "15",
month = dec,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26809",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 August 2021",
}
@Article{Hu:2021:FEM,
author = "Wenhao Hu and Rourou Yu and Zhenxiang Chang and
Zhaoyang Tan and Xiuwu Liu",
title = "The fire extinguishing mechanism of ultrafine
composite dry powder agent containing {Mg(OH)$_2$}",
journal = j-IJQC,
volume = "121",
number = "24",
pages = "e26810:1--e26810:??",
day = "15",
month = dec,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26810",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 August 2021",
}
@Article{Xu:2021:FPS,
author = "Wenhui Xu and Yuhong Chen and Yingjie Zhao and Meiling
Zhang and Ranran Tian and Cairong Zhang",
title = "First-principles study on the methane adsorption
properties by {Ti}-modified graphyne",
journal = j-IJQC,
volume = "121",
number = "24",
pages = "e26811:1--e26811:??",
day = "15",
month = dec,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26811",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 August 2021",
}
@Article{Havare:2021:TIQ,
author = "{\"O}zge {\c{C}}olako{\u{g}}lu Havare",
title = "Topological indices and {QSPR} modeling of some novel
drugs used in the cancer treatment",
journal = j-IJQC,
volume = "121",
number = "24",
pages = "e26813:1--e26813:??",
day = "15",
month = dec,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26813",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 September 2021",
}
@Article{Liu:2021:EKC,
author = "Shaoli Liu and Lingxi Qi and Zheng Zhang and Xuejie
Hou and Wenzuo Li",
title = "Effect of {K} on carbon adsorption and deposition on
the {Co(111)} surface",
journal = j-IJQC,
volume = "121",
number = "24",
pages = "e26812:1--e26812:??",
day = "15",
month = dec,
year = "2021",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26812",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:54 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 August 2021",
}
@Article{Anonymous:2022:IIa,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "122",
number = "1",
pages = "e26691:1--e26691:??",
day = "5",
month = jan,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26691",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 November 2021",
}
@Article{Mahato:2022:FRS,
author = "Dibyendu Mahato and Lalita Sharma and Rajesh
Srivastava",
title = "Fully relativistic study on electron impact elastic
scattering from {N$^{q+}$} ($ q = 1$---$3$), {Na$^+$},
{Ar$^{q+}$} ($ q = 1$---$3$, $7$--$8$), and {Xe$^{q+}$}
($ q = 2$--$6$, $8$)",
journal = j-IJQC,
volume = "122",
number = "1",
pages = "e26815:1--e26815:??",
day = "5",
month = jan,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26815",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 September 2021",
}
@Article{Nath:2022:IAR,
author = "Debraj Nath",
title = "An introduction to analysis of {R{\'e}nyi} complexity
ratio of quantum states for central potential",
journal = j-IJQC,
volume = "122",
number = "1",
pages = "e26816:1--e26816:??",
day = "5",
month = jan,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26816",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 September 2021",
}
@Article{Fatima:2022:EPT,
author = "Rida Fatima and Rao Aqil Shehzad and Alvina Rasool and
Muhammad Yaseen and Saleem Iqbal and Muhammad Jawwad
Saif and Javed Iqbal",
title = "Exploring the potential of tetraazaacene derivatives
as photovoltaic materials with enhanced photovoltaic
parameters",
journal = j-IJQC,
volume = "122",
number = "1",
pages = "e26817:1--e26817:??",
day = "5",
month = jan,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26817",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 September 2021",
}
@Article{Zhu:2022:EHM,
author = "Guojia Zhu and Shaohui Zheng",
title = "Exploring the hole mobility of oligothiophene based
donors with different spatial symmetry and conjugation
length of backbone: a theoretical insight",
journal = j-IJQC,
volume = "122",
number = "1",
pages = "e26820:1--e26820:??",
day = "5",
month = jan,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26820",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 September 2021",
}
@Article{Janjua:2022:CEE,
author = "Muhammad Ramzan Saeed Ashraf Janjua and Muhammad
Haroon and Riaz Hussain and Muhammad Usman and Muhammad
Usman Khan and Waqas Amber Gill",
title = "Computational engineering to enhance the photovoltaic
by end-capped and bridging core alterations:
{Empowering} the future with solar energy through
synergistic effect in {D-A} materials",
journal = j-IJQC,
volume = "122",
number = "1",
pages = "e26821:1--e26821:??",
day = "5",
month = jan,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26821",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 September 2021",
}
@Article{Kang:2022:TIM,
author = "Sung Gu Kang",
title = "Theoretical investigation of metal oxides for {SO$_2$}
capture through first-principles calculations",
journal = j-IJQC,
volume = "122",
number = "1",
pages = "e26822:1--e26822:??",
day = "5",
month = jan,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26822",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 September 2021",
}
@Article{Sims:2022:ECH,
author = "James S. Sims and Bholanath Padhy and Mar{\'\i}a
Bel{\'e}n Ruiz",
title = "Exponentially correlated {Hylleraas}-configuration
interaction studies of atomic systems. {II}.
{Non}-relativistic energies of the 1 {$^1$S} through 6
{$^1$S} states of the {Li$^+$} ion",
journal = j-IJQC,
volume = "122",
number = "1",
pages = "e26823:1--e26823:??",
day = "5",
month = jan,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26823",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 October 2021",
}
@Article{Biag:2022:SLE,
author = "Maryam Biag and Ammal Ghaffar and Muhammad Aslam Khan
and Farooq Khan and Shanawer Niaz",
title = "Slow light effect in hybrid optomechanical system",
journal = j-IJQC,
volume = "122",
number = "1",
pages = "e26814:1--e26814:??",
day = "5",
month = jan,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26814",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 September 2021",
}
@Article{Anonymous:2022:IIb,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "122",
number = "2",
pages = "e26693:1--e26693:??",
day = "15",
month = jan,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26693",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 December 2021",
}
@Article{Radhakrishnan:2022:MSC,
author = "M. Radhakrishnan and Savari Prabhu and Micheal
Arockiaraj and M. Arulperumjothi",
title = "Molecular structural characterization of
superphenalene and supertriphenylene",
journal = j-IJQC,
volume = "122",
number = "2",
pages = "e26818:1--e26818:??",
day = "15",
month = jan,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26818",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 November 2021",
}
@Article{Ash:2022:CIM,
author = "Tamalika Ash and Soumadip Banerjee and Tanay Debnath
and Abhijit K. Das",
title = "Computational insights into the multi-{Diels--Alder}
reactions of neutral {C$_{60}$} and its {Li$^+$}
encapsulated analogue: a density functional theory
study",
journal = j-IJQC,
volume = "122",
number = "2",
pages = "e26824:1--e26824:??",
day = "15",
month = jan,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26824",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 October 2021",
}
@Article{Pan:2022:NIS,
author = "Yong Pan",
title = "New insight into the structural, mechanical,
electronic, and thermodynamic properties of the
monoclinic {TMAl$_3$}-type aluminides",
journal = j-IJQC,
volume = "122",
number = "2",
pages = "e26825:1--e26825:??",
day = "15",
month = jan,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26825",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 October 2021",
}
@Article{Momen:2022:DTS,
author = "Roya Momen and Alireza Azizi and Alejandro
Morales-Bayuelo and Mehdi Pazhoohesh and Xiaobo Ji",
title = "Discerning torquoselectivity in a series of
cyclobutene ring-opening reactions using quantum theory
of atoms in molecules and stress tensor",
journal = j-IJQC,
volume = "122",
number = "2",
pages = "e26826:1--e26826:??",
day = "15",
month = jan,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26826",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 October 2021",
}
@Article{Liu:2022:TIA,
author = "Jia-Bao Liu and Xin-Bei Peng and Sakander Hayat",
title = "Topological index analysis of a class of networks
analogous to alicyclic hydrocarbons and their
derivatives",
journal = j-IJQC,
volume = "122",
number = "2",
pages = "e26827:1--e26827:??",
day = "15",
month = jan,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26827",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 October 2021",
}
@Article{Fu:2022:CLV,
author = "Jia Fu and Su Chen and Xing Liu",
title = "Calculation of lattice vibrational and thermal
properties of cadmium sulfide nanocrystal and growth
preference of cadmium sulfide powder during
microwave-hydrothermal process",
journal = j-IJQC,
volume = "122",
number = "2",
pages = "e26828:1--e26828:??",
day = "15",
month = jan,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26828",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 October 2021",
}
@Article{Shaker:2022:GDM,
author = "Hani Shaker and Mian Muhammad Zobair and Hafiz
Muhammad Asif Mehmood and Mehar Ali Malik",
title = "Gourava descriptors of multi-dimensional flat and
stable tri-hexagonal boron nanotubes",
journal = j-IJQC,
volume = "122",
number = "2",
pages = "e26829:1--e26829:??",
day = "15",
month = jan,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26829",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 October 2021",
}
@Article{Guo:2022:CMO,
author = "Meiqi Guo and Min Zhou and Shuo Chai and Jie Yu",
title = "Controlling molecular orientation by laser pulses with
two different envelope shapes",
journal = j-IJQC,
volume = "122",
number = "2",
pages = "e26830:1--e26830:??",
day = "15",
month = jan,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26830",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 November 2021",
}
@Article{Anonymous:2022:IIc,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "122",
number = "3",
pages = "e26695:1--e26695:??",
day = "5",
month = feb,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26695",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 December 2021",
}
@Article{Gulin-Gonzalez:2022:ACC,
author = "Jorge Gul{\'\i}n-Gonz{\'a}lez",
title = "Achievement and challenges of the {Cuban Science,
Technology, and Innovation System}: a perspective on
computational science",
journal = j-IJQC,
volume = "122",
number = "3",
pages = "e26837:1--e26837:??",
day = "5",
month = feb,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26837",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 November 2021",
}
@Article{Ullah:2022:CCD,
author = "Kaleem Ullah and Bakht Amin Bacha and Umer Wahid and
Arif Ullah and Muhammad Irfan",
title = "Complex conductivity dependent surface plasmon
polaritons at the interface of metal and silver silica
nanocomposites",
journal = j-IJQC,
volume = "122",
number = "3",
pages = "e26831:1--e26831:??",
day = "5",
month = feb,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26831",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 November 2021",
}
@Article{Yang:2022:EMP,
author = "Guang Yang and Huiyang Zhang and Yijun Yang and Yudi
Wang and Xinzi Xv and Xinli Zhao and Lijuan Meng and
Xiaojing Yao and Xiuyun Zhang and Yongjun Liu",
title = "Electronic and magnetic properties of one-dimensional
sandwich transition metal-anthracene molecular wires",
journal = j-IJQC,
volume = "122",
number = "3",
pages = "e26832:1--e26832:??",
day = "5",
month = feb,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26832",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 November 2021",
}
@Article{Wang:2022:DTM,
author = "Yang Wang and Baisi Wei and Sabyasachi Kar and Yew Kam
Ho",
title = "Dipole transition-matrix elements and oscillator
strengths for the {C$^{4+}$} doubly excited states with
{Coulomb} and screened {Coulomb} {(Debye--H{\"u}ckel)}
potentials",
journal = j-IJQC,
volume = "122",
number = "3",
pages = "e26833:1--e26833:??",
day = "5",
month = feb,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26833",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 October 2021",
}
@Article{Kumar:2022:IME,
author = "Pradeep Kumar and Shabir Ahmad Mir and Dinesh C.
Gupta",
title = "Investigating the magneto-electronic, structural,
mechanical, and thermodynamic properties of filled
skutterudite {NdRu$_4$Sb$_{12}$} and
{EuRu$_4$Sb$_{12}$}: a first-principles perspective",
journal = j-IJQC,
volume = "122",
number = "3",
pages = "e26834:1--e26834:??",
day = "5",
month = feb,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26834",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 November 2021",
}
@Article{Azari:2022:MPE,
author = "Mahdieh Azari and Nasrin Dehgardi",
title = "Measuring peripherality extent in chemical graphs via
graph operations",
journal = j-IJQC,
volume = "122",
number = "3",
pages = "e26835:1--e26835:??",
day = "5",
month = feb,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26835",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 November 2021",
}
@Article{Yongmei:2022:AES,
author = "Zhang Yongmei and Wang Furong and Wang Xiaona and Zhao
Huifang and Zhang Xiuqing and Gao Yanqin",
title = "Anisotropy in elasticity, sound velocity, thermal
conductivity, and thermodynamics properties of
dodecaboride {Zr$_{0.5}$Y$_{0.5}$B$_{12}$}",
journal = j-IJQC,
volume = "122",
number = "3",
pages = "e26836:1--e26836:??",
day = "5",
month = feb,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26836",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 November 2021",
}
@Article{Rauf:2022:QSPa,
author = "Abdul Rauf and Muhammad Naeem and Adnan Aslam",
title = "Quantitative structure-property relationship of edge
weighted and degree-based entropy of benzene
derivatives",
journal = j-IJQC,
volume = "122",
number = "3",
pages = "e26839:1--e26839:??",
day = "5",
month = feb,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26839",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:55 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 November 2021",
}
@Article{Matta:2022:CIV,
author = "Ch{\'e}rif F. Matta and Lou Massa",
title = "Cover Image, Volume 122, Issue 4",
journal = j-IJQC,
volume = "122",
number = "4",
pages = "e26698:1--e26698:??",
day = "15",
month = feb,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26698",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 January 2022",
}
@Article{Anonymous:2022:IId,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "122",
number = "4",
pages = "e26697:1--e26697:??",
day = "15",
month = feb,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26697",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 January 2022",
}
@Article{Matta:2022:TPT,
author = "Ch{\'e}rif F. Matta and Lou Massa",
title = "Two projector triple products in quantum
crystallography",
journal = j-IJQC,
volume = "122",
number = "4",
pages = "e26838:1--e26838:??",
day = "15",
month = feb,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26838",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 December 2021",
}
@Article{Malloum:2022:PES,
author = "Alhadji Malloum and Jeanet Conradie",
title = "Potential energy surface of the thiophene pentamer and
non-covalent interactions",
journal = j-IJQC,
volume = "122",
number = "4",
pages = "e26840:1--e26840:??",
day = "15",
month = feb,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26840",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 November 2021",
}
@Article{Manogaran:2022:ACF,
author = "Dhivya Manogaran and Sadasivam Manogaran",
title = "Anharmonicity in compliance formalism: {Potential}
constants and interaction coordinates",
journal = j-IJQC,
volume = "122",
number = "4",
pages = "e26841:1--e26841:??",
day = "15",
month = feb,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26841",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 November 2021",
}
@Article{Chen:2022:DVM,
author = "Zhan-Bin Chen and Peng-Fei Liu and Hua-Yang Sun and
Yue-Ying Qi and Guo-Peng Zhao and Xiao-Zhi Shen and
Li-Guang Jiao and Kun Ma and Kai Wang and Xiang-Dong
Li",
title = "Development of various methods to the investigation of
the spectral properties and collision dynamics of
{H}-like ions taking place in dense and hot plasma
environments",
journal = j-IJQC,
volume = "122",
number = "4",
pages = "e26842:1--e26842:??",
day = "15",
month = feb,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26842",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 November 2021",
}
@Article{Zoua:2022:ABF,
author = "Vincent de Paul Zoua and Aymard Didier Tamafo Fouegue
and D{\'e}sir{\'e} Bik{\'e}l{\'e} Mama and Julius
Numbonui Ghogomu and Rahman Abdoul Ntieche",
title = "Ability of {B$_{12}$N$_{12}$} fullerene like nano-cage
for sensing and improving the antioxidant activity of
juglone and its derivative: Density functional theory
investigation",
journal = j-IJQC,
volume = "122",
number = "4",
pages = "e26843:1--e26843:??",
day = "15",
month = feb,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26843",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 December 2021",
}
@Article{Xu:2022:DFT,
author = "Shuo Xu and Shi-Jie Wang and Wan-Qi Sun and Xiao-Hong
Li and Hong-Ling Cui",
title = "Density functional theory study of the electronic
properties and quantum capacitance of pure and doped
{Zr$_2$CO$_2$} as electrode of supercapacitors",
journal = j-IJQC,
volume = "122",
number = "4",
pages = "e26844:1--e26844:??",
day = "15",
month = feb,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26844",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 November 2021",
}
@Article{Yu:2022:TDF,
author = "Rourou Yu and Wenhao Hu and Xiao Zhang and Xingyu Wang
and Zhaoyang Tan",
title = "Thermal decomposition and fire-extinguishing mechanism
of {CF$_3$I}: a combined theoretical and experimental
study",
journal = j-IJQC,
volume = "122",
number = "4",
pages = "e26845:1--e26845:??",
day = "15",
month = feb,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26845",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 November 2021",
}
@Article{Zhang:2022:FDE,
author = "Cai-Rong Zhang and Hong Chen and Zi-Jiang Liu and
Mei-Ling Zhang and Wei Wang and You-Zhi Wu and
Hong-Shan Chen",
title = "Formamidinium dopant effects on double perovskite
{Cs$_2$AgBiBr$_6$}",
journal = j-IJQC,
volume = "122",
number = "4",
pages = "e26846:1--e26846:??",
day = "15",
month = feb,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26846",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 November 2021",
}
@Article{Anonymous:2022:IIe,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "122",
number = "5",
pages = "e26699:1--e26699:??",
day = "05",
month = mar,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26699",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 January 2022",
}
@Article{Nadeem:2022:CCA,
author = "Muhammad Faisal Nadeem and Ayesha Shabbir",
title = "Computing and comparative analysis of topological
invariants of {Y}-junction carbon nanotubes",
journal = j-IJQC,
volume = "122",
number = "5",
pages = "e26847:1--e26847:??",
day = "05",
month = mar,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26847",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 November 2021",
}
@Article{Hu:2022:SDD,
author = "Xiaoyi Hu and Xiaojuan Yu and Hua Hou and Baoshan
Wang",
title = "Stereo-dependent dimerization, boiling points,
diffusion coefficients, and dielectric constants of
{E\slash Z-HFO-1234ze}",
journal = j-IJQC,
volume = "122",
number = "5",
pages = "e26848:1--e26848:??",
day = "05",
month = mar,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26848",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 November 2021",
}
@Article{Petrov:2022:PIM,
author = "Alexander I. Petrov and Ilya D. Dergachev",
title = "Platinum({II})-mediated disulfide\slash thiolate
interconversion in organic disulfides: {Density}
functional theory thermodynamic study",
journal = j-IJQC,
volume = "122",
number = "5",
pages = "e26849:1--e26849:??",
day = "05",
month = mar,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26849",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 November 2021",
}
@Article{Mubarak:2022:EEV,
author = "A. A. Mubarak and Saad Tariq and B. O. Alsobhi and
Farida Hamioud and Ayash O. Alrashdi",
title = "Elucidating the effect of {V$_x$} doped {LaFe$_{1 -
x}$O$_3$} for advanced optical, spintronic, and
thermoelectric devices",
journal = j-IJQC,
volume = "122",
number = "5",
pages = "e26850:1--e26850:??",
day = "05",
month = mar,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26850",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 November 2021",
}
@Article{Rauf:2022:QSPb,
author = "Abdul Rauf and Muhammad Naeem and Saira Usman
Bukhari",
title = "Quantitative structure-property relationship of
{Ev}-degree and {Ve}-degree based topological indices:
physico-chemical properties of benzene derivatives",
journal = j-IJQC,
volume = "122",
number = "5",
pages = "e26851:1--e26851:??",
day = "05",
month = mar,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26851",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 November 2021",
}
@Article{Diniakhmetova:2022:RSR,
author = "Diana R. Diniakhmetova and Rosa Kh. Yumagulova and
Sergey V. Kolesov",
title = "Reactivity of short radicals at the initial stages of
radical polymerization of allyl chloride: Chain growth
versus addition to fullerene",
journal = j-IJQC,
volume = "122",
number = "5",
pages = "e26852:1--e26852:??",
day = "05",
month = mar,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26852",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 November 2021",
}
@Article{Manzoor:2022:CEM,
author = "Shazia Manzoor and Muhammad Kamran Siddiqui and
Sarfraz Ahmad",
title = "Computation of entropy measures for phthalocyanines
and porphyrins dendrimers",
journal = j-IJQC,
volume = "122",
number = "5",
pages = "e26854:1--e26854:??",
day = "05",
month = mar,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26854",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 December 2021",
}
@Article{Aulicino:2022:SPE,
author = "Joseph C. Aulicino and Trevor Keen and Bo Peng",
title = "State preparation and evolution in quantum computing:
a perspective from {Hamiltonian} moments",
journal = j-IJQC,
volume = "122",
number = "5",
pages = "e26853:1--e26853:??",
day = "05",
month = mar,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26853",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:56 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 November 2021",
}
@Article{Anonymous:2022:IIf,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "122",
number = "6",
pages = "e26701:1--e26701:??",
day = "15",
month = mar,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26701",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:57 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 February 2022",
}
@Article{Bacalis:2022:VFE,
author = "Naoum C. Bacalis and Zhuang Xiong and Zhen Xin Wang
and Dimitris Karaoulanis",
title = "Variational functionals for excited state saddle
points versus traditional {Hylleraas--Undheim} and
{McDonald} higher ``roots,'' and a way to instantly
improve a lowest state crude approximant",
journal = j-IJQC,
volume = "122",
number = "6",
pages = "e26855:1--e26855:??",
day = "15",
month = mar,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26855",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:57 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 December 2021",
}
@Article{Poddar:2022:LMO,
author = "Arpita Poddar and Pratim Kumar Chattaraj",
title = "{Li$_4$EPc}: a metallo-organic electride comprising
metal-nitrogen bonds",
journal = j-IJQC,
volume = "122",
number = "6",
pages = "e26856:1--e26856:??",
day = "15",
month = mar,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26856",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:57 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 December 2021",
}
@Article{On:2022:FPI,
author = "Vo Van On and J. Guerrero-Sanchez and R.
Ponce-P{\'e}rez and J. F. Rivas-Silva and Gregorio H.
Cocoletzi and D. M. Hoat",
title = "First-principles investigation of the {(HfSe$_2$)$_{4
- n}$-(HfSSe)$_n$} ($ n = 0, 1, 2, 3, 4$) lateral
heterostructures",
journal = j-IJQC,
volume = "122",
number = "6",
pages = "e26857:1--e26857:??",
day = "15",
month = mar,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26857",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:57 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 December 2021",
}
@Article{Sobrino:2022:ANC,
author = "Nahual Sobrino and Jesus S.-Dehesa",
title = "Algebraic {$ {\cal L}_q $} norms and complexity-like
properties of {Jacobi} polynomials: Degree and
parameter asymptotics",
journal = j-IJQC,
volume = "122",
number = "6",
pages = "e26858:1--e26858:??",
day = "15",
month = mar,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26858",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:57 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 December 2021",
}
@Article{Bautista-Renedo:2022:DCT,
author = "Joanatan-Michael Bautista-Renedo and Raymundo
Hern{\'a}ndez-Esparza and Erick Cuevas-Ya{\~n}ez and
Horacio Reyes-P{\'e}rez and Rubicelia Vargas and Jorge
Garza and Nelly Gonz{\'a}lez-Rivas",
title = "Deformations of cyclodextrins and their influence to
form inclusion compounds",
journal = j-IJQC,
volume = "122",
number = "6",
pages = "e26859:1--e26859:??",
day = "15",
month = mar,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26859",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:57 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 December 2021",
}
@Article{Gong:2022:LSOa,
author = "Lijing Gong and Jing Xu and Chunping Li and Xiangyu
Zhang and Zhi Jiang",
title = "Linear and second-order nonlinear optical properties
of non-fullerene acceptor derivatives with {A-D-A}
structure",
journal = j-IJQC,
volume = "122",
number = "6",
pages = "e26861:1--e26861:??",
day = "15",
month = mar,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26861",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:57 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 December 2021",
}
@Article{Honore:2022:ENP,
author = "Eduardo M. Honor{\'e} and El{\'\i}as R{\'\i}os and
Diego R. Alcoba and Gustavo E. Massaccesi and Alicia
Torre and Luis Lain and Ofelia B. O{\~n}a",
title = "Exploiting the nearsightedness principle within the
framework of the anti-{Hermitian} contracted
{Schr{\"o}dinger} equation",
journal = j-IJQC,
volume = "122",
number = "6",
pages = "e26862:1--e26862:??",
day = "15",
month = mar,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26862",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:57 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 December 2021",
}
@Article{Anonymous:2022:IIg,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "122",
number = "7",
pages = "e26703:1--e26703:??",
day = "5",
month = apr,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26703",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:57 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 February 2022",
}
@Article{Zhu:2022:TST,
author = "Qiong Zhu and Panwang Zhou and Jianyong Liu and Shuhui
Yin",
title = "Theoretical study on the thermal dissociation of
{FOX-7} promoted by {NO$_2$}",
journal = j-IJQC,
volume = "122",
number = "7",
pages = "e26864:1--e26864:??",
day = "5",
month = apr,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26864",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:57 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 December 2021",
}
@Article{Zhao:2022:MSP,
author = "Yanliang Zhao and Honglei Wang and Naiwei Wu and
Junxia Yang and Jikai Sun and Dong Zhai and Weiqiao
Deng",
title = "The mechanism of sugar produced from simple
glycolaldehyde derivative at ambient conditions",
journal = j-IJQC,
volume = "122",
number = "7",
pages = "e26865:1--e26865:??",
day = "5",
month = apr,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26865",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:57 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 December 2021",
}
@Article{Castanedo:2022:RPC,
author = "L{\'a}zaro A. M. Castanedo and Ch{\'e}rif F. Matta and
Kai E. O. Ylijoki",
title = "The reaction path of cyclooctatetraene dimerization
revisited",
journal = j-IJQC,
volume = "122",
number = "7",
pages = "e26866:1--e26866:??",
day = "5",
month = apr,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26866",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:57 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 December 2021",
}
@Article{Radenkovic:2022:RVE,
author = "Slavko Radenkovi{\'c} and Izudin Redzepovi{\'c} and
Sladana Dordevi{\'c} and Boris Furtula and Niko Tratnik
and Petra Zigert Pletersek",
title = "Relating vibrational energy with {Kekul{\'e}}- and
{Clar}-structure-based parameters",
journal = j-IJQC,
volume = "122",
number = "7",
pages = "e26867:1--e26867:??",
day = "5",
month = apr,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26867",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:57 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 December 2021",
}
@Article{Halasz:2022:LST,
author = "G{\'a}bor J. Hal{\'a}sz and Tam{\'a}s Szidarovszky and
{\'A}gnes Vib{\'o}k",
title = "On the line shape of the total rovibronic absorption
in laser-dressed diatomic molecules",
journal = j-IJQC,
volume = "122",
number = "7",
pages = "e26868:1--e26868:??",
day = "5",
month = apr,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26868",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:57 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 December 2021",
}
@Article{Sattarova:2022:QCA,
author = "Alina F. Sattarova and Yulia N. Biglova and Akhat G.
Mustafin",
title = "Quantum-chemical approaches in the study of fullerene
and its derivatives by the example of the most typical
cycloaddition reactions: a review",
journal = j-IJQC,
volume = "122",
number = "7",
pages = "e26863:1--e26863:??",
day = "5",
month = apr,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26863",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:57 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 December 2021",
}
@Article{Raghunathan:2022:MRM,
author = "Shampa Raghunathan and U. Deva Priyakumar",
title = "Molecular representations for machine learning
applications in chemistry",
journal = j-IJQC,
volume = "122",
number = "7",
pages = "e26870:1--e26870:??",
day = "5",
month = apr,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26870",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:57 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 December 2021",
}
@Article{Surjan:2022:EIF,
author = "P{\'e}ter R. Surj{\'a}n",
title = "Erratum to: {Introducing the $ \gamma $ function in
quantum theory, Int. J. Quantum. Chem. {\bf 120} e26221
(2020)}",
journal = j-IJQC,
volume = "122",
number = "7",
pages = "e26869:1--e26869:??",
day = "5",
month = apr,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26869",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Feb 24 07:44:57 MST 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
note = "See \cite{Surjan:2020:IFQ}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 December 2021",
}
@Article{Anonymous:2022:IIh,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "122",
number = "8",
pages = "e26705:1--e26705:??",
day = "15",
month = apr,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26705",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:00 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 March 2022",
}
@Article{Surjan:2022:EMI,
author = "P{\'e}ter R. Surj{\'a}n and {\'A}gnes Szabados and
Gy{\"o}rgy Lendvay",
title = "Editorial: {In} memoriam {Istv{\'a}n Mayer}",
journal = j-IJQC,
volume = "122",
number = "8",
pages = "e26885:1--e26885:??",
day = "15",
month = apr,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26885",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:00 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 January 2022",
}
@Article{Davidson:2022:VPA,
author = "Ernest R. Davidson and Aurora E. Clark",
title = "A viewpoint on population analyses",
journal = j-IJQC,
volume = "122",
number = "8",
pages = "e26860:1--e26860:??",
day = "15",
month = apr,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26860",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:00 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 December 2021",
}
@Article{Alikhani:2022:ISB,
author = "M. Esmail Alikhani and Bernard Silvi",
title = "Isomerism in secondary bonded complexes: Do structural
rules apply?",
journal = j-IJQC,
volume = "122",
number = "8",
pages = "e26670:1--e26670:??",
day = "15",
month = apr,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26670",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:00 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 May 2021",
}
@Article{Badanko:2022:TAC,
author = "P{\'e}ter Badank{\'o} and Otabek Umarov and Csaba
F{\'a}bri and G{\'a}bor J. Hal{\'a}sz and {\'A}gnes
Vib{\'o}k",
title = "Topological aspects of cavity-induced degeneracies in
polyatomic molecules",
journal = j-IJQC,
volume = "122",
number = "8",
pages = "e26750:1--e26750:??",
day = "15",
month = apr,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26750",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:00 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 June 2021",
}
@Article{Bako:2022:ICD,
author = "Imre Bak{\'o} and D{\'a}niel Cs{\'o}k{\'a}s and
Istv{\'a}n Mayer and Szilvia Pothoczki and
L{\'a}szl{\'o} Pusztai",
title = "The influence of cations on the dipole moments of
neighboring polar molecules",
journal = j-IJQC,
volume = "122",
number = "8",
pages = "e26758:1--e26758:??",
day = "15",
month = apr,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26758",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:00 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 June 2021",
}
@Article{Zhao:2022:SCB,
author = "Lili Zhao and Minna Zhi and Gernot Frenking",
title = "The strength of a chemical bond",
journal = j-IJQC,
volume = "122",
number = "8",
pages = "e26773:1--e26773:??",
day = "15",
month = apr,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26773",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:00 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 July 2021",
}
@Article{Salvador:2022:BSS,
author = "Pedro Salvador and Istv{\'a}n Mayer",
title = "A basis set superposition error-free second-order
perturbation theory from {Hermitian} chemical
{Hamiltonian} approach self-consistent field canonic
orbitals",
journal = j-IJQC,
volume = "122",
number = "8",
pages = "e26777:1--e26777:??",
day = "15",
month = apr,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26777",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:00 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 July 2021",
}
@Article{Hegely:2022:MAI,
author = "Bence H{\'e}gely and Mih{\'a}ly K{\'a}llay",
title = "Multilevel approach to the initial guess for
self-consistent field calculations",
journal = j-IJQC,
volume = "122",
number = "8",
pages = "e26782:1--e26782:??",
day = "15",
month = apr,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26782",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:00 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 July 2021",
}
@Article{Wolinski:2022:CRG,
author = "Krzysztof Wolinski and Peter Pulay",
title = "Compact representation of generalized molecular
polarizabilities and efficient calculation of
polarization energy in an arbitrary electric field",
journal = j-IJQC,
volume = "122",
number = "8",
pages = "e26792:1--e26792:??",
day = "15",
month = apr,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26792",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:00 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 August 2021",
}
@Article{Jeszenszki:2022:ICE,
author = "P{\'e}ter Jeszenszki and Robbie T. Ireland and
D{\'a}vid Ferenc and Edit M{\'a}tyus",
title = "On the inclusion of cusp effects in expectation values
with explicitly correlated {Gaussians}",
journal = j-IJQC,
volume = "122",
number = "8",
pages = "e26819:1--e26819:??",
day = "15",
month = apr,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26819",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:00 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 September 2021",
}
@Article{Cooper:2022:IIM,
author = "David L. Cooper and Robert Ponec and Peter B.
Karadakov",
title = "Investigating {Istv{\'a}n Mayer}'s ``improved''
definitions of bond orders and free valence for
correlated singlet-state wave functions",
journal = j-IJQC,
volume = "122",
number = "8",
pages = "e26612:1--e26612:??",
day = "15",
month = apr,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26612",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:00 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 January 2021",
}
@Article{Cioslowski:2022:REQ,
author = "Jerzy Cioslowski",
title = "Reverse engineering in quantum chemistry: How to
reveal the fifth-order off-diagonal cusp in the
one-electron reduced density matrix without actually
calculating it",
journal = j-IJQC,
volume = "122",
number = "8",
pages = "e26651:1--e26651:??",
day = "15",
month = apr,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26651",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:00 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 March 2021",
}
@Article{Nagy:2022:FID,
author = "{\'A}gnes Nagy",
title = "{Fisher} information and density functional theory",
journal = j-IJQC,
volume = "122",
number = "8",
pages = "e26679:1--e26679:??",
day = "15",
month = apr,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26679",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:00 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 May 2021",
}
@Article{Naray-Szabo:2022:WMC,
author = "G{\'a}bor N{\'a}ray-Szab{\'o} and Paul G. Mezey",
title = "A wavefunction model to chemical bonding",
journal = j-IJQC,
volume = "122",
number = "8",
pages = "e26686:1--e26686:??",
day = "15",
month = apr,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26686",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:00 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 May 2021",
}
@Article{Mihalovits:2022:RQC,
author = "Levente M. Mihalovits and Gy{\"o}rgy G. Ferenczy and
Gy{\"o}rgy M. Keser{\"u}",
title = "The role of quantum chemistry in covalent inhibitor
design",
journal = j-IJQC,
volume = "122",
number = "8",
pages = "e26768:1--e26768:??",
day = "15",
month = apr,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26768",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:00 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 July 2021",
}
@Article{Ruiz:2022:HPH,
author = "Mar{\'\i}a Bel{\'e}n Ruiz",
title = "Half-Projected {Hartree--Fock} method: {History} and
application to excited states of the same symmetry as
the ground state",
journal = j-IJQC,
volume = "122",
number = "8",
pages = "e26889:1--e26889:??",
day = "15",
month = apr,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26889",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:00 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 February 2022",
}
@Article{Anonymous:2022:IIi,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "122",
number = "9",
pages = "e26707:1--e26707:??",
day = "5",
month = may,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26707",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:01 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 March 2022",
}
@Article{Sangolkar:2022:DFT,
author = "Akanksha Ashok Sangolkar and Pooja and Mohmmad Faizan
and Rubi Agrawal and Ravinder Pawar",
title = "Density functional theory study of graphene adhesion
on {WX$_2$ (X = S and Se)} monolayer: Role of atom
vacancy and atomic reorganization defects",
journal = j-IJQC,
volume = "122",
number = "9",
pages = "e26871:1--e26871:??",
day = "5",
month = may,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26871",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:01 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 December 2021",
}
@Article{Esrafili:2022:COM,
author = "Mehdi D. Esrafili and Farzad Arjomandi Rad",
title = "{CO} oxidation mediated by {Al}-doped {ZnO}
nanoclusters: a first-principles investigation",
journal = j-IJQC,
volume = "122",
number = "9",
pages = "e26873:1--e26873:??",
day = "5",
month = may,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26873",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:01 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 December 2021",
}
@Article{Elder:2022:ALR,
author = "Jesse B. Elder and Eric A. C. Bushnell",
title = "An assessment of long-range corrected density
functional approximations in the calculation of the
reduction potentials of {Ni(S$_2$C$_2$H$_2$)$_2$,
Ni(Se$_2$C$_2$H$_2$)$_2$,
Ni(S$_2$C$_2$H$_2$)(N$_2$C$_2$H$_4$), and
Ni(Se$_2$C$_2$H$_2$)(N$_2$C$_2$H$_4$)} complexes",
journal = j-IJQC,
volume = "122",
number = "9",
pages = "e26874:1--e26874:??",
day = "5",
month = may,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26874",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:01 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 January 2022",
}
@Article{Rached:2022:CCI,
author = "Youcef Rached and Messaoud Caid and Mostefa Merabet
and Salaheddine Benalia and Habib Rached and Lakhdar
Djoudi and Mohamed Mokhtari and Djamel Rached",
title = "A comprehensive computational investigations on the
physical properties of {TiXSb (X: Ru, Pt)}
half-{Heusler} alloys and {Ti$_2$ RuPtSb$_2$} double
half-{Heusler}",
journal = j-IJQC,
volume = "122",
number = "9",
pages = "e26875:1--e26875:??",
day = "5",
month = may,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26875",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:01 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 December 2021",
}
@Article{Majid:2022:EPS,
author = "Abdul Majid and Saba Kiran and Qurat-ul-Ain Sandhu and
Salahuddin Khan and Shaukat Khan",
title = "The effects of polar solvents on structural,
electronic, and optical properties of organic dyes",
journal = j-IJQC,
volume = "122",
number = "9",
pages = "e26876:1--e26876:??",
day = "5",
month = may,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26876",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:01 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 January 2022",
}
@Article{Majid:2022:DFT,
author = "Abdul Majid and Hajra Kanwal and Salahuddin Khan and
Shaukat Khan",
title = "A density functional theory study of electronic
properties of transition metals doped silicon carbide
monolayer",
journal = j-IJQC,
volume = "122",
number = "9",
pages = "e26877:1--e26877:??",
day = "5",
month = may,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26877",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:01 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 January 2022",
}
@Article{Kalita:2022:VHS,
author = "Amlan J. Kalita and Priyanka Dutta and Farnaz Yashmin
and Ritam R. Borah and Rinu P. Deka and Ankur K. Guha",
title = "Viability of half-sandwich complex of heavier group-14
elements ({Si--Pb}) with neutral {Be$_3$} ring and its
potential application as {H$_2$} storage material",
journal = j-IJQC,
volume = "122",
number = "9",
pages = "e26878:1--e26878:??",
day = "5",
month = may,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26878",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:01 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 January 2022",
}
@Article{Turbiner:2022:UCA,
author = "Alexander V. Turbiner and Juan Carlos Lopez Vieyra and
Juan Carlos del Valle and Daniel Julian Nader",
title = "Ultra-compact accurate wave functions for {He}-like
and {Li}-like iso-electronic sequences and variational
calculus: {II}. {Spin}-singlet (excited) and
spin-triplet (lowest) states of helium sequence",
journal = j-IJQC,
volume = "122",
number = "9",
pages = "e26879:1--e26879:??",
day = "5",
month = may,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26879",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:01 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 January 2022",
}
@Article{Kowalewski:2022:SPQ,
author = "Markus Kowalewski and Phillip Seeber",
title = "Sustainable packaging of quantum chemistry software
with the {Nix} package manager",
journal = j-IJQC,
volume = "122",
number = "9",
pages = "e26872:1--e26872:??",
day = "5",
month = may,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26872",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:01 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 January 2022",
}
@Article{Bahar:2022:EOR,
author = "Mustafa Kemal Bahar",
title = "Erratum to: {Optical} response of plasma processed
quantum dot under the external fields",
journal = j-IJQC,
volume = "122",
number = "9",
pages = "e26893:1--e26893:??",
day = "5",
month = may,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26893",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:01 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
note = "See \cite{Kilic:2021:ORP}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 February 2022",
}
@Article{Anonymous:2022:IIj,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "122",
number = "10",
pages = "e26709:1--e26709:??",
day = "15",
month = may,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26709",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:01 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 April 2022",
}
@Article{Santoyo-Flores:2022:TSH,
author = "Juan Juli{\'a}n Santoyo-Flores and Day{\'a}n
P{\'a}ez-Hern{\'a}ndez",
title = "Theoretical study of 8-hydroxyquinoline derivatives as
potential antennas in lanthanide complexes:
Photophysical properties and elucidation of energy
transfer pathways",
journal = j-IJQC,
volume = "122",
number = "10",
pages = "e26880:1--e26880:??",
day = "15",
month = may,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26880",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:01 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 January 2022",
}
@Article{Jorstad:2022:SCC,
author = "Jason V. Jorstad and Tian Xie and Christine M.
Morales",
title = "{$ \Delta $-SCF} calculations of core electron binding
energies in first-row transition metal atoms",
journal = j-IJQC,
volume = "122",
number = "10",
pages = "e26881:1--e26881:??",
day = "15",
month = may,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26881",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:01 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 January 2022",
}
@Article{Barp:2022:YTI,
author = "Marcos V. Barp and Felipe Arretche",
title = "{Young}-type interference in soft lepton scattering of
diatomic homonuclear molecules",
journal = j-IJQC,
volume = "122",
number = "10",
pages = "e26882:1--e26882:??",
day = "15",
month = may,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26882",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:01 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 February 2022",
}
@Article{Abdelhadi:2022:MSZ,
author = "Sofiane Abdelhadi and Hamza Abid and Djillali
Bensaid",
title = "{Mg} substitution in zinc selenide: Enhanced
optoelectronic and thermoelectric performance",
journal = j-IJQC,
volume = "122",
number = "10",
pages = "e26883:1--e26883:??",
day = "15",
month = may,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26883",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:01 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 January 2022",
}
@Article{Xing:2022:CHC,
author = "Hui Xing and Alireza Azizi and Roya Momen and Tianlv
Xu and Steven R. Kirk and Samantha Jenkins",
title = "Chirality-helicity of cumulenes: a non-scalar charge
density derived perspective",
journal = j-IJQC,
volume = "122",
number = "10",
pages = "e26884:1--e26884:??",
day = "15",
month = may,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26884",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:01 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 January 2022",
}
@Article{Zhang:2022:ARP,
author = "Wenna Zhang and Tong Yang and Kristin Zhao and Xiaobin
Liao and Yan Zhao",
title = "Accurate redox potentials for solvents in {Li}-metal
batteries and assessment of density functionals",
journal = j-IJQC,
volume = "122",
number = "10",
pages = "e26886:1--e26886:??",
day = "15",
month = may,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26886",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:01 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 February 2022",
}
@Article{Zhao:2022:NID,
author = "Yuming Zhao and Cody Marcus King-Poole",
title = "Noncovalent interactions of 1,4-dithiafulvene and
nitroaromatics: a combined {DFT} and ab initio
molecular dynamics {(AIMD)} study",
journal = j-IJQC,
volume = "122",
number = "10",
pages = "e26887:1--e26887:??",
day = "15",
month = may,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26887",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:01 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 January 2022",
}
@Article{Anonymous:2022:ESB,
author = "Anonymous",
title = "Erratum: {[Simon Brezovnik and Niko Tratnik, General
cut method for computing Szeged-like topological
indices with applications to molecular graphs, IJQC
{\bf 121}(6) 2021, e26530]}",
journal = j-IJQC,
volume = "122",
number = "10",
pages = "e26903:1--e26903:??",
day = "15",
month = may,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26903",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 13 13:23:01 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
note = "See \cite{Brezovnik:2021:GCM}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 March 2022",
}
@Article{Anonymous:2022:IIk,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "122",
number = "11",
pages = "e26711:1--e26711:??",
day = "5",
month = jun,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26711",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:47 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 April 2022",
}
@Article{Qu:2022:EBP,
author = "Yongfeng Qu and Jijun Ding and Haixia Chen and Wenbo
Hu and Huiqing Fan",
title = "The effect of both {Pt} decoration and the defects on
the adsorption of graphene for {SO$_2$}",
journal = j-IJQC,
volume = "122",
number = "11",
pages = "e26888:1--e26888:??",
day = "5",
month = jun,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26888",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:47 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 January 2022",
}
@Article{Bian:2022:SDI,
author = "Huiting Bian and Yongjin Wang and Jing Li and Jun
Zhao",
title = "Structure-dependence in initial decomposition of
trans-1,2-dimethylcyclohexyl isomers: Kinetic
exploration and conformational analysis",
journal = j-IJQC,
volume = "122",
number = "11",
pages = "e26890:1--e26890:??",
day = "5",
month = jun,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26890",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:47 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 March 2022",
}
@Article{Pedersen:2022:WEL,
author = "Jacob Pedersen and Kurt V. Mikkelsen",
title = "Working equation of linear response time-dependent
density functional theory: First-order polarization
propagator approximation",
journal = j-IJQC,
volume = "122",
number = "11",
pages = "e26891:1--e26891:??",
day = "5",
month = jun,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26891",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:47 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 March 2022",
}
@Article{Andres:2022:BET,
author = "Juan Andr{\'e}s and Vicent S. Safont and M{\'o}nica
Oliva and Kacee L. Caster and Fabien Goulay",
title = "A bonding evolution theory study of the reaction
between methylidyne radical, {CH(X$^2 \Pi $)}, and
cyclopentadiene, {C$_5$H$_6$}",
journal = j-IJQC,
volume = "122",
number = "11",
pages = "e26892:1--e26892:??",
day = "5",
month = jun,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26892",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:47 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 February 2022",
}
@Article{Fatima:2022:FPS,
author = "Afrinish Fatima and Abdul Majid and Sajjad Haider and
Muhammad Saeed Akhtar and Mohammad Alkhedher",
title = "First principles study of layered silicon carbide as
anode in lithium ion battery",
journal = j-IJQC,
volume = "122",
number = "11",
pages = "e26895:1--e26895:??",
day = "5",
month = jun,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26895",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:47 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 February 2022",
}
@Article{Li:2022:TDE,
author = "Ru-song Li and Xiao-hua Zhou and Zheng Xie and
Ling-yun Kong and Deng-wu Wang and Yang Wang",
title = "Temperature-dependent electronic properties for $ 4 f
$ states in cerium mononitride",
journal = j-IJQC,
volume = "122",
number = "11",
pages = "e26896:1--e26896:??",
day = "5",
month = jun,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26896",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:47 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 February 2022",
}
@Article{Yong:2022:PIE,
author = "Yik Seng Yong and Yee Hui Robin Chang and Lay Chen Low
and Thong Leng Lim and Tiem Leong Yoon",
title = "Pressure-induced enhancement of mechanical performance
in {ZrC} system",
journal = j-IJQC,
volume = "122",
number = "11",
pages = "e26897:1--e26897:??",
day = "5",
month = jun,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26897",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:47 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 February 2022",
}
@Article{Mushtaq:2022:CMI,
author = "Shagufa Mushtaq and Micheal Arockiaraj and Sandi
Klavzar and J. Celin Fiona and Krishnan
Balasubramanian",
title = "Comment on {Mostar} indices of {SiO$_2$}
nanostructures and melem chain nanostructures",
journal = j-IJQC,
volume = "122",
number = "11",
pages = "e26894:1--e26894:??",
day = "5",
month = jun,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26894",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:47 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 February 2022",
}
@Article{Isukapalli:2022:CIV,
author = "Sai Vamsi Krishna Isukapalli and Probal Nag and
Sivaranjana Reddy Vennapusa",
title = "Cover Image, Volume 122, Issue 12",
journal = j-IJQC,
volume = "122",
number = "12",
pages = "e26714:1--e26714:??",
day = "15",
month = jun,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26714",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:48 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 April 2022",
}
@Article{Anonymous:2022:IIl,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "122",
number = "12",
pages = "e26713:1--e26713:??",
day = "15",
month = jun,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26713",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:48 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 April 2022",
}
@Article{Tao:2022:TDF,
author = "Neng Tao and Yuan Cheng and Haoran Xing and Siuming Lo
and Song Lu and Heping Zhang",
title = "Thermal decomposition and fire-extinguishing mechanism
of {N(CF$_2$CF$_3$)$_3$} by {ReaxFF}-based molecular
dynamics simulation and density functional theory
calculation",
journal = j-IJQC,
volume = "122",
number = "12",
pages = "e26898:1--e26898:??",
day = "15",
month = jun,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26898",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:48 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 March 2022",
}
@Article{Pandya:2022:TSI,
author = "Jalaja B. Pandya and Satyam M. Shinde and Prafulla K.
Jha",
title = "Theoretical study on the interaction of flutamide
anticancer drug with cucurbit[$n$]uril ($ n = 5$--8) as
a drug delivery system",
journal = j-IJQC,
volume = "122",
number = "12",
pages = "e26899:1--e26899:??",
day = "15",
month = jun,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26899",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:48 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 March 2022",
}
@Article{Benda:2022:PIS,
author = "Robert Benda and Thomas Vezin and B{\'e}reng{\`e}re
Lebental",
title = "Prediction of the interaction strength of an
urea-based probe toward ions in water by means of
{Density Functional Theory\slash Polarizable Continuum
Model} calculations",
journal = j-IJQC,
volume = "122",
number = "12",
pages = "e26901:1--e26901:??",
day = "15",
month = jun,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26901",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:48 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 March 2022",
}
@Article{Rohloff:2022:CNM,
author = "Erik Rohloff and Dominik A. Rudolph and Onno Strolka
and Irmgard Frank",
title = "Classical nuclear motion: Does it fail to explain
reactions and spectra in certain cases?",
journal = j-IJQC,
volume = "122",
number = "12",
pages = "e26902:1--e26902:??",
day = "15",
month = jun,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26902",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:48 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 March 2022",
}
@Article{Ventura:2022:IKS,
author = "Elizete Ventura and Silmar A. do Monte",
title = "Increasing the kinetic stability of a gas-phase
contact ion-pair through enhancement of the carbocation
stability",
journal = j-IJQC,
volume = "122",
number = "12",
pages = "e26904:1--e26904:??",
day = "15",
month = jun,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26904",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:48 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 March 2022",
}
@Article{Rabeya:2022:SDG,
author = "Ramisha Rabeya and Savisha Mahalingam and Abreeza
Manap and Meenaloshini Satgunam and Md. Akhtaruzzaman
and Chin Hua Chia",
title = "Structural defects in graphene quantum dots: a
review",
journal = j-IJQC,
volume = "122",
number = "12",
pages = "e26900:1--e26900:??",
day = "15",
month = jun,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26900",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:48 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 March 2022",
}
@Article{Anonymous:2022:IIm,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "122",
number = "13",
pages = "e26716:1--e26716:??",
day = "5",
month = jul,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26716",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:49 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 May 2022",
}
@Article{Guo:2022:CSS,
author = "Jingjing Guo and Huiyan Zhao and Jing Wang and Ying
Liu",
title = "{Cu$_n$Si$_{12}$} ($ n = 30$, $ 38$, and $ 60$): a
series of silicide cages with high content of {TM}
atoms",
journal = j-IJQC,
volume = "122",
number = "13",
pages = "e26905:1--e26905:??",
day = "5",
month = jul,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26905",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:49 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 March 2022",
}
@Article{tamerd:2022:SES,
author = "Mohamed Ait tamerd and Mohamed Zanouni and Abdelaziz
Nid-bahami and Mustapha Diani and Adil Marjaoui",
title = "Strain effects on the structural, electronic, optical
and thermoelectric properties of {Si$_2$SeS} monolayer
with puckered honeycomb structure: a first-principles
study",
journal = j-IJQC,
volume = "122",
number = "13",
pages = "e26906:1--e26906:??",
day = "5",
month = jul,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26906",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:49 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 March 2022",
}
@Article{Dar:2022:HCL,
author = "Mohammad Ovais Dar and Gurudutt Dubey and Tejender
Singh and Prasad V. Bharatam",
title = "{$N$}-heterocyclic carbene ligated oximes: Exploring
the electronic structure and properties",
journal = j-IJQC,
volume = "122",
number = "13",
pages = "e26907:1--e26907:??",
day = "5",
month = jul,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26907",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:49 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 March 2022",
}
@Article{Shi:2022:TSD,
author = "Chengkuan Shi and Wenjing Dong and Fang Li and Wei Xue
and Yanji Wang",
title = "Theoretical study of decomposition of formic acid over
{Pd} catalyst anchored on {N}-doped graphene",
journal = j-IJQC,
volume = "122",
number = "13",
pages = "e26908:1--e26908:??",
day = "5",
month = jul,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26908",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:49 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 March 2022",
}
@Article{Barp:2022:EPE,
author = "Marcos V. Barp and Felipe Arretche",
title = "Electron and positron elastic scattering by
non-central potentials: Matrix elements and symmetry
properties in the first {Born} approximation",
journal = j-IJQC,
volume = "122",
number = "13",
pages = "e26909:1--e26909:??",
day = "5",
month = jul,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26909",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:49 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 March 2022",
}
@Article{Isukapalli:2022:OPO,
author = "Sai Vamsi Krishna Isukapalli and Probal Nag and
Sivaranjana Reddy Vennapusa",
title = "Optical properties of {\em para\/}-oligophenylenes: a
case study of electronic absorption spectrum and
relaxation dynamics of terphenyl",
journal = j-IJQC,
volume = "122",
number = "13",
pages = "e26912:1--e26912:??",
day = "5",
month = jul,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26912",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:49 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 April 2022",
}
@Article{Anonymous:2022:IIn,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "122",
number = "14",
pages = "e26717:1--e26717:??",
day = "15",
month = jul,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26717",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:49 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 June 2022",
}
@Article{Gourav:2022:FPI,
author = "Gourav and Mukaddar Sk and Krishnamoorthy Ramachandran
and Saurabh Ghosh",
title = "First-principles investigation of
{Rb$_2$Ag(Ga/In)Br$_6$} for thermoelectric and
photovoltaic applications",
journal = j-IJQC,
volume = "122",
number = "14",
pages = "e26910:1--e26910:??",
day = "15",
month = jul,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26910",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:49 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 April 2022",
}
@Article{Jahanpanah:2022:RRV,
author = "Jafar Jahanpanah and A. Vahedi and H. Khosrojerdi",
title = "Relativistic ro-vibrational feature of electron in
{Bohr}'s orbits of hydrogen-like atoms in {Heisenberg}
picture",
journal = j-IJQC,
volume = "122",
number = "14",
pages = "e26911:1--e26911:??",
day = "15",
month = jul,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26911",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:49 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 April 2022",
}
@Article{Yu:2022:DSF,
author = "Rourou Yu and Wenhao Hu and Xingyu Wang and Xiao Zhang
and Zhaoyang Tan",
title = "In depth study on the fire-extinguishing mechanism of
{Octafluoro}-2-butene as a new promising {Halon}
substitute",
journal = j-IJQC,
volume = "122",
number = "14",
pages = "e26913:1--e26913:??",
day = "15",
month = jul,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26913",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:49 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 April 2022",
}
@Article{Zhang:2022:TEB,
author = "Yiying Zhang and Shouqiang Wu and Anyong Li",
title = "Theoretically exploring the bonding properties of
trivalent transuranic elements with
2-(2-amino-2-oxyethoxy) acetic acid",
journal = j-IJQC,
volume = "122",
number = "14",
pages = "e26914:1--e26914:??",
day = "15",
month = jul,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26914",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:49 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 April 2022",
}
@Article{Cuesta:2022:USR,
author = "Sebasti{\'a}n A. Cuesta and Jos{\'e} R. Mora and
Lorena M. Meneses and Edgar A. M{\'a}rquez and Virginia
Flores-Morales and Luis Rinc{\'o}n and Fernando J.
Torres and Cesar H. Zambrano",
title = "Unveiling the structure-reactivity relationship
involved in the reaction mechanism of the
{HCl-catalyzed} alkyl $t$-butyl ethers thermal
decomposition. {A} computational study",
journal = j-IJQC,
volume = "122",
number = "14",
pages = "e26915:1--e26915:??",
day = "15",
month = jul,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26915",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Jun 11 07:45:49 MDT 2022",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 April 2022",
}
@Article{Anonymous:2022:IIo,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "122",
number = "15",
pages = "e26719:1--e26719:??",
day = "5",
month = aug,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26719",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:42 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 June 2022",
}
@Article{Nguyen:2022:ESA,
author = "Duy Khanh Nguyen and Duc-Quang Hoang and D. M. Hoat",
title = "Exploring the sensing ability of {B}- and {Si}-doped
{WS$_2$} monolayer toward {CO} and {NO} gas",
journal = j-IJQC,
volume = "122",
number = "15",
pages = "e26916:1--e26916:??",
day = "5",
month = aug,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26916",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:42 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 April 2022",
}
@Article{Nie:2022:CIG,
author = "Xing Nie and Yong Yang and Tianlv Xu and Malgorzata
Biczysko and Steven R. Kirk and Samantha Jenkins",
title = "The chirality of isotopomers of glycine compared using
next-generation {QTAIM}",
journal = j-IJQC,
volume = "122",
number = "15",
pages = "e26917:1--e26917:??",
day = "5",
month = aug,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26917",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:42 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 April 2022",
}
@Article{Tripathi:2022:PAE,
author = "Divya Tripathi and Achintya Kumar Dutta",
title = "The performance of approximate {EOM-CCSDfor}
ionization potential and electron affinity of genetic
material subunits: a benchmark investigation",
journal = j-IJQC,
volume = "122",
number = "15",
pages = "e26918:1--e26918:??",
day = "5",
month = aug,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26918",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:42 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 April 2022",
}
@Article{Chen:2022:SPN,
author = "Guo-Xiang Chen and Rui-Xue Wang and Han-Xiao Li and
Xiao-Na Chen and Guo An and Jian-Min Zhang",
title = "Sensing properties of nonmetal doped blue phosphorene
toward {NO} and {NO$_2$} molecules: a first-principles
study",
journal = j-IJQC,
volume = "122",
number = "15",
pages = "e26919:1--e26919:??",
day = "5",
month = aug,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26919",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:42 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 April 2022",
}
@Article{Tu:2022:CSM,
author = "Chenhao Tu and Nana Ma and Qingli Xu and Wenyue Guo
and Lanxin Zhou and Guisheng Zhang",
title = "Computational study on the mechanism of metal-free
photochemical borylation of aryl halides",
journal = j-IJQC,
volume = "122",
number = "15",
pages = "e26920:1--e26920:??",
day = "5",
month = aug,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26920",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:42 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 April 2022",
}
@Article{Anonymous:2022:IIp,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "122",
number = "16",
pages = "e26721:1--e26721:??",
day = "15",
month = aug,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26721",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:43 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 July 2022",
}
@Article{Li:2022:SET,
author = "Chenggang Li and Yingqi Cui and Hao Tian and Qinqin
Shao and Jie Zhang and Zigang Shen and Baozeng Ren",
title = "Structures, electronic and thermodynamic properties of
{NiB$_{2n}$} ($n$ = 7--11) and their anions: a
theoretical study",
journal = j-IJQC,
volume = "122",
number = "16",
pages = "e26921:1--e26921:??",
day = "15",
month = aug,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26921",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:43 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 April 2022",
}
@Article{Chen:2022:EEM,
author = "Xinyue Chen and Xudong Zhang and Hui Guo and Feng
Wang",
title = "Exploring the electronic, mechanical, anisotropic, and
optical properties of ternary silicides
{TM$_2$Si$_2$Ys} ({TM} = {Cu}, {Ir}, {Os}, {Pt}, {Pd},
{Rh}, {Ru}) from a first principles investigations",
journal = j-IJQC,
volume = "122",
number = "16",
pages = "e26922:1--e26922:??",
day = "15",
month = aug,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26922",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:43 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 April 2022",
}
@Article{Ding:2022:ANC,
author = "Jijun Ding and Jiahui Yan and Yanxin Jin and Yulong
Cao and Haixia Chen",
title = "Aluminum-nitrogen co-doping improves the blue emission
of {ZnO} films: a combined theoretical-experimental
study",
journal = j-IJQC,
volume = "122",
number = "16",
pages = "e26923:1--e26923:??",
day = "15",
month = aug,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26923",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:43 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 April 2022",
}
@Article{Zhou:2022:MSK,
author = "Caihua Zhou and Zhiwei Liu and Yannv Guo",
title = "Metadynamics simulations on the key factors of
handedness induction of quinoline oligoamide foldamers
with a terminal chiral group",
journal = j-IJQC,
volume = "122",
number = "16",
pages = "e26924:1--e26924:??",
day = "15",
month = aug,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26924",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:43 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 May 2022",
}
@Article{William:2022:AEM,
author = "Eddy S. William and Ituen B. Okon and Okpo O. Ekerenam
and Ita O. Akpan and Benedict I. Ita and Etido P.
Inyang and Iniobong P. Etim and Inemesit F. Umoh",
title = "Analyzing the effects of magnetic and {Aharonov--Bohm}
({AB}) flux fields on the energy spectra and thermal
properties of {N$_2$}, {NO}, {CO} and {H$_2$} diatomic
molecules",
journal = j-IJQC,
volume = "122",
number = "16",
pages = "e26925:1--e26925:??",
day = "15",
month = aug,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26925",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:43 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 May 2022",
}
@Article{Anonymous:2022:IIq,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "122",
number = "17",
pages = "e26723:1--e26723:??",
day = "5",
month = sep,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26723",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:44 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 July 2022",
}
@Article{Kalita:2022:DSS,
author = "Dipangkar Kalita and Nihal Limbu and Mahesh Ram and
Atul Saxena",
title = "{DFT} study of structural, mechanical, thermodynamic,
electronic, and thermoelectric properties of new
{PdTiZ} ({Z} = {Ge} and {Pb}) half {Heusler}
compounds",
journal = j-IJQC,
volume = "122",
number = "17",
pages = "e26951:1--e26951:??",
day = "5",
month = sep,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26951",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:44 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 June 2022",
}
@Article{Nader:2022:UCA,
author = "Daniel Julian Nader and Juan Carlos del Valle and Juan
Carlos Lopez Vieyra and Alexander V. Turbiner",
title = "Ultra-compact accurate wave functions for {He}-like
and {Li}-like iso-electronic sequences and variational
calculus: {III.} {Spin}-quartet state ($ 1 s2 s3 s$) of
the lithium sequence",
journal = j-IJQC,
volume = "123",
number = "8",
pages = "e26952:1--e26952:??",
day = "5",
month = sep,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26952",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:44 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 June 2022",
}
@Article{Cheranovskii:2022:TSM,
author = "Vladyslav O. Cheranovskii and Victor V. Slavin and
Andrei L. Tchougr{\'e}eff and Richard V. Dronskowski",
title = "A theoretical simulation of the magnetic properties of
nanocomposites based on graphene nanoflakes",
journal = j-IJQC,
volume = "123",
number = "8",
pages = "e26954:1--e26954:??",
day = "5",
month = sep,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26954",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:44 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 June 2022",
}
@Article{Ghaffar:2022:CFL,
author = "Ammal Abdul Ghaffar and Muhammad Aslam Khan and
Shanawer Niaz and Farooq Khan and Muhammad Ashfaq Jamil
and Shahid M. Ramay",
title = "Controllable fast light in quantum dot molecules
assisted hybrid optomechanical system",
journal = j-IJQC,
volume = "123",
number = "8",
pages = "e26955:1--e26955:??",
day = "5",
month = sep,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26955",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:44 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 June 2022",
}
@Article{Andritsos:2022:ATS,
author = "Eleftherios I. Andritsos and Kevin Rossi",
title = "Accelerating the theoretical study of {Li}-polysulfide
adsorption on single-atom catalysts via machine
learning approaches",
journal = j-IJQC,
volume = "123",
number = "8",
pages = "e26956:1--e26956:??",
day = "5",
month = sep,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26956",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:44 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 June 2022",
}
@Article{Anonymous:2022:IIr,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "122",
number = "18",
pages = "e26725:1--e26725:??",
day = "15",
month = sep,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26725",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:44 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 August 2022",
}
@Article{Huoyu:2022:QSP,
author = "Rao Huoyu and Zhu Zhiqiang and Le Zhanggao and Xu
Zhenzhen",
title = "Quantitative structure-property relationship for the
critical temperature of saturated monobasic ketones,
aldehydes, and ethers with molecular descriptors",
journal = j-IJQC,
volume = "122",
number = "18",
pages = "e26950:1--e26950:??",
day = "15",
month = sep,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26950",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:44 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 June 2022",
}
@Article{Fu:2022:CIM,
author = "Jia Fu and Zhitao Wan and Zhangzhang Yang and Li Liu
and Qunchao Fan and Feng Xie and Yi Zhang and Jie Ma",
title = "Combining ab initio and machine learning method to
improve the prediction of diatomic vibrational
energies",
journal = j-IJQC,
volume = "122",
number = "18",
pages = "e26953:1--e26953:??",
day = "15",
month = sep,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26953",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:44 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 July 2022",
}
@Article{Feng:2022:EMM,
author = "Caicai Feng and Mehwish Hussain Muhammad and Muhammad
Kamran Siddiqui and Syed Ajaz K. Kirmani and Shazia
Manzoor and Muhammad Farhan Hanif",
title = "On entropy measures for molecular structure of
remdesivir system and their applications",
journal = j-IJQC,
volume = "122",
number = "18",
pages = "e26957:1--e26957:??",
day = "15",
month = sep,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26957",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:44 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 June 2022",
}
@Article{Stoyanova:2022:TCC,
author = "Nina Stoyanova and Venelin Enchev",
title = "Tautomerism of cytosine, cytidine, and deoxycytidine:
{Proton} transfer through water bridges",
journal = j-IJQC,
volume = "122",
number = "18",
pages = "e26958:1--e26958:??",
day = "15",
month = sep,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26958",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:44 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 June 2022",
}
@Article{Chen:2022:TPP,
author = "Hanlin Chen and Chao Li",
title = "The {Tutte} polynomial of phenylene systems with given
number of branching hexagons",
journal = j-IJQC,
volume = "122",
number = "18",
pages = "e26959:1--e26959:??",
day = "15",
month = sep,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26959",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:44 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 June 2022",
}
@Article{Wan:2022:TIP,
author = "Xu-Jiang Wan and Yang Wu and Dan Mao and Qiao-Qiao Qin
and Xiang-Yang Liu and Lai-Cai Li",
title = "Theoretical investigations on the properties of
graphene supported metal ({Al}, {Zn}, {Fe}) catalysts
and the reaction mechanism of catalyzing water to
hydrogen peroxide",
journal = j-IJQC,
volume = "122",
number = "18",
pages = "e26960:1--e26960:??",
day = "15",
month = sep,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26960",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:44 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 June 2022",
}
@Article{Anonymous:2022:IIs,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "122",
number = "19",
pages = "e26727:1--e26727:??",
day = "5",
month = oct,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26727",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:44 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 August 2022",
}
@Article{Seh:2022:ISA,
author = "Ab Quyoom Seh and Dinesh C. Gupta",
title = "Investigation of {SGS} alloys {CoNbMnZ} ({Z} = {As},
{Sb}) suitable for dissipationless spintronic devices
and thermoelectric technology",
journal = j-IJQC,
volume = "122",
number = "19",
pages = "e26961:1--e26961:??",
day = "5",
month = oct,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26961",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:44 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 July 2022",
}
@Article{Udagawa:2022:NQE,
author = "Taro Udagawa and Ikumi Hattori and Yusuke Kanematsu
and Takayoshi Ishimoto and Masanori Tachikawa",
title = "Nuclear quantum effect and {{H\slash} D} isotope
effect in excited state intramolecular proton transfer
and electron-induced intramolecular proton transfer
reactions in 8-hydroxyquinoline",
journal = j-IJQC,
volume = "122",
number = "19",
pages = "e26962:1--e26962:??",
day = "5",
month = oct,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26962",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:44 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 June 2022",
}
@Article{Sui:2022:TIT,
author = "Guomin Sui and Guang Yang and Bao Zhang and Yaqing
Feng",
title = "Theoretical investigation on two-dimensional
monofluorinated phenylethylammonium perovskite",
journal = j-IJQC,
volume = "122",
number = "19",
pages = "e26963:1--e26963:??",
day = "5",
month = oct,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26963",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:44 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 June 2022",
}
@Article{Bian:2022:UPT,
author = "Jiang Bian and Anthony Cruz and Gabriel
L{\'o}pez-Morales and Anton Kyrylenko and Donna
McGregor and Gustavo E. L{\'o}pez",
title = "Understanding proton transfer in non-aqueous
biopolymers based on helical peptides: a quantum
mechanical study",
journal = j-IJQC,
volume = "122",
number = "19",
pages = "e26964:1--e26964:??",
day = "5",
month = oct,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26964",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:44 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 June 2022",
}
@Article{Hou:2022:TCE,
author = "Na Hou and Ran Feng and Xiao-Hui Fang",
title = "A theoretical comparison of the electrical and
nonlinear optical properties of {GDY-$ \pi $-TPA}: the
important role of $ \pi $-conjugated bridge",
journal = j-IJQC,
volume = "122",
number = "19",
pages = "e26965:1--e26965:??",
day = "5",
month = oct,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26965",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:44 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 June 2022",
}
@Article{Bosia:2022:UFS,
author = "Francesco Bosia and Thomas Weymuth and Markus Reiher",
title = "Ultra-fast spectroscopy for high-throughput and
interactive quantum chemistry",
journal = j-IJQC,
volume = "122",
number = "19",
pages = "e26966:1--e26966:??",
day = "5",
month = oct,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26966",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:44 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 July 2022",
}
@Article{Anonymous:2022:IIt,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "122",
number = "20",
pages = "e26729:1--e26729:??",
day = "15",
month = oct,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26729",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:45 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 September 2022",
}
@Article{Tamilarasi:2022:AQS,
author = "William Tamilarasi and Bommahalli Jayaraman
Balamurugan",
title = "{ADMET} and quantitative structure property
relationship analysis of anti-{Covid} drugs against
omicron variant with some degree-based topological
indices",
journal = j-IJQC,
volume = "122",
number = "20",
pages = "e26967:1--e26967:??",
day = "15",
month = oct,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26967",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:45 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 June 2022",
}
@Article{Sun:2022:CBB,
author = "Chenfei Sun and Zhendong Li and Bin Lu and Qingzhong
Li and Xiaoyan Li",
title = "Comparison of $ \pi ${(B\doublebond B)$ \cdots $M}
bond and luminescence behavior of group 11\slash 12
metal $ \pi $-diborene complexes: {Theoretical}
investigation",
journal = j-IJQC,
volume = "122",
number = "20",
pages = "e26968:1--e26968:??",
day = "15",
month = oct,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26968",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:45 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 June 2022",
}
@Article{Takahashi:2022:DKEa,
author = "Hideaki Takahashi",
title = "Development of kinetic energy density functional using
response function defined on the energy coordinate",
journal = j-IJQC,
volume = "122",
number = "20",
pages = "e26969:1--e26969:??",
day = "15",
month = oct,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26969",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:45 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 July 2022",
}
@Article{Janesko:2022:BTD,
author = "Benjamin G. Janesko",
title = "Benchmarking time-dependent density functional theory
predictions of emission spectra and {CIE} color: a
rainbow of error",
journal = j-IJQC,
volume = "122",
number = "20",
pages = "e26970:1--e26970:??",
day = "15",
month = oct,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26970",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:45 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 June 2022",
}
@Article{Tang:2022:QQS,
author = "Yuan Tang and Zhi Li and Shan Tu and Yulai She and
Yongying Gan",
title = "Qualitative and quantitative study of intermolecular
weak interactions for aminosalicylic acid isomers by
terahertz spectroscopy",
journal = j-IJQC,
volume = "122",
number = "20",
pages = "e26971:1--e26971:??",
day = "15",
month = oct,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26971",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:45 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 June 2022",
}
@Article{Liu:2022:CAN,
author = "Jia-Bao Liu and Jiao-Jiao Gu",
title = "Computing and analyzing the normalized {Laplacian}
spectrum and spanning tree of the strong prism of the
dicyclobutadieno derivative of linear phenylenes",
journal = j-IJQC,
volume = "122",
number = "20",
pages = "e26972:1--e26972:??",
day = "15",
month = oct,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26972",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:45 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 July 2022",
}
@Article{P:2022:DBT,
author = "Noah Antony Daniel Renai P and Roy S",
title = "On degree based topological indices of self-assembled
tetraphenylethylene and terpyridine rosettes",
journal = j-IJQC,
volume = "122",
number = "20",
pages = "e26973:1--e26973:??",
day = "15",
month = oct,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26973",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:45 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 July 2022",
}
@Article{Takahashi:2022:DKEb,
author = "Hideaki Takahashi",
title = "Development of {Kinetic Energy Density Functional
Using Response Function Defined} on the {Energy
Coordinate}",
journal = j-IJQC,
volume = "122",
number = "20",
pages = "e26992:1--e26992:??",
day = "15",
month = oct,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26992",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:45 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 August 2022",
}
@Article{Anonymous:2022:IIu,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "122",
number = "21",
pages = "e26731:1--e26731:??",
day = "5",
month = nov,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26731",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:45 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 September 2022",
}
@Article{Gong:2022:LSOb,
author = "Lijing Gong and Cheng Ma and Wanfeng Lin and Huan Guo
and Hongliang Zhao",
title = "Linear and second-order nonlinear optical properties
of {B,N}-embedded double hetero[7]helicenes",
journal = j-IJQC,
volume = "122",
number = "21",
pages = "e26974:1--e26974:??",
day = "5",
month = nov,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26974",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:45 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 July 2022",
}
@Article{Shanmukha:2022:CSC,
author = "M. C. Shanmukha and A. Usha",
title = "Comparative study of chitosan derivatives through
{CoM-polynomial}",
journal = j-IJQC,
volume = "122",
number = "21",
pages = "e26976:1--e26976:??",
day = "5",
month = nov,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26976",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:45 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 July 2022",
}
@Article{Rezini:2022:SEE,
author = "Billel Rezini and Taieb Seddik and Readh Mouacher and
Tuan V. Vu and Mohammed Batouche and Oleg Y. Khyzhun",
title = "Strain effects on electronic, optical properties and
carriers mobility of {Cs$_2$SnI$_6$} vacancy-ordered
double perovskite: a promising photovoltaic material",
journal = j-IJQC,
volume = "122",
number = "21",
pages = "e26977:1--e26977:??",
day = "5",
month = nov,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26977",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:45 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 July 2022",
}
@Article{Xiong:2022:LBE,
author = "Ke Quan Xiong and An Yong Li",
title = "Long-bonding and effects of carbon hybridization on
the bonding of {M--Ng--C} compounds ({M} = {Cu}, {Ag},
{Au})",
journal = j-IJQC,
volume = "122",
number = "21",
pages = "e26978:1--e26978:??",
day = "5",
month = nov,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26978",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:45 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 July 2022",
}
@Article{Botella:2022:SCA,
author = "Mar{\'\i}a Botella and Ignacio Ema and Jes{\'u}s {San
Fabi{\'a}n} and Jose Manuel {Garc{\'\i}a de la Vega}",
title = "Searching conformational analysis of {Asp} residues
through theoretical$^3$ {J} vicinal coupling constants
and {Karplus} equations",
journal = j-IJQC,
volume = "122",
number = "21",
pages = "e26979:1--e26979:??",
day = "5",
month = nov,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26979",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:45 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 July 2022",
}
@Article{Li:2022:EEM,
author = "Yufei Li and Lin Chen and Zhisen Han and Jingyun Na
and Ruige Wang and Tao Jing and Bing Zhao",
title = "Exploring the effects of mutations on {NFAT5-DNA}
binding using molecular dynamics simulations and energy
calculations",
journal = j-IJQC,
volume = "122",
number = "21",
pages = "e26980:1--e26980:??",
day = "5",
month = nov,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26980",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:45 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 July 2022",
}
@Article{Shen:2022:ELE,
author = "Guilin Shen and Minggang Guo and Zhifan Wang and Fan
Wang",
title = "Effects of ligands on excitation energies of
{[UO$_2$X$_4$]$^{2-}$} and {UO$_2$X$_2$} ({X} = {F},
{Cl}) with the equation-of-motion coupled-cluster
theory",
journal = j-IJQC,
volume = "122",
number = "21",
pages = "e26981:1--e26981:??",
day = "5",
month = nov,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26981",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:45 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 July 2022",
}
@Article{Ramzan:2022:MLA,
author = "Ismaeel Ramzan and Jas Kalayan and Linghan Kong and
Richard A. Bryce and Neil A. Burton",
title = "Machine learning of atomic forces from quantum
mechanics: an approach based on pairwise interatomic
forces",
journal = j-IJQC,
volume = "122",
number = "21",
pages = "e26984:1--e26984:??",
day = "5",
month = nov,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26984",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:45 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 August 2022",
}
@Article{Anonymous:2022:IIv,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "122",
number = "22",
pages = "e26733:1--e26733:??",
day = "15",
month = nov,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26733",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:46 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 October 2022",
}
@Article{Kirsopp:2022:QCQ,
author = "Josh J. M. Kirsopp and Cono {Di Paola} and David Zsolt
Manrique and Michal Krompiec and Gabriel Greene-Diniz
and Wolfgang Guba and Agnes Meyder and Detlef Wolf and
Martin Strahm and David Mu{\~n}oz Ramo",
title = "Quantum computational quantification of protein-ligand
interactions",
journal = j-IJQC,
volume = "122",
number = "22",
pages = "e26975:1--e26975:??",
day = "15",
month = nov,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26975",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:46 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 August 2022",
}
@Article{Sangolkar:2022:PTD,
author = "Akanksha Ashok Sangolkar and Rubi Agrawal and Ravinder
Pawar",
title = "A prospectus for thickness dependent electronic
properties of two-dimensional metals using density
functional theory calculation",
journal = j-IJQC,
volume = "124",
number = "1",
pages = "e26982:1--e26982:??",
day = "15",
month = nov,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26982",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:46 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 July 2022",
}
@Article{Tian:2022:PEC,
author = "Hongrui Tian and Qunchao Fan and Zhixiang Fan and Jia
Fu and Huidong Li and Jie Ma and Feng Xie",
title = "Potential energy curves, partition functions and line
intensities of {HF} and {HCl} molecules under the
improved {Hulburt-Hirschfelder} quantum mechanical
anharmonic oscillator model",
journal = j-IJQC,
volume = "124",
number = "1",
pages = "e26983:1--e26983:??",
day = "15",
month = nov,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26983",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:46 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 August 2022",
}
@Article{Ovchinnikov:2022:DFT,
author = "Mikhail Yur'evich Ovchinnikov and Elena Vladimirovna
Kuzmina and Elena Vladimirovna Karaseva and Sergey
Leonidovich Khursan and Vladimir Sergeevich
Kolosnitsyn",
title = "Density functional theory model of {Li-S}
electrochemical system with explicit solvation of
lithium polysulfides by sulfolane",
journal = j-IJQC,
volume = "124",
number = "1",
pages = "e26985:1--e26985:??",
day = "15",
month = nov,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26985",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:46 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 August 2022",
}
@Article{Lopez-Sanchez:2022:ACD,
author = "Rub{\'e}n L{\'o}pez-S{\'a}nchez and Josep M.
Oliva-Enrich and Ibon Alkorta and Jos{\'e} Elguero",
title = "Anion complexes of diborane derivatives inserted to
benzene",
journal = j-IJQC,
volume = "124",
number = "1",
pages = "e26986:1--e26986:??",
day = "15",
month = nov,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26986",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:46 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 July 2022",
}
@Article{Miron:2022:TDM,
author = "Gonzalo D{\'\i}az Mir{\'o}n and Dar{\'\i}o A. Estrin
and Sara Elizabeth Bari and Mariano Camilo Gonz{\'a}lez
Lebrero",
title = "{TD}-{DFT} modeling of electronic spectra of
biliverdins in different environments",
journal = j-IJQC,
volume = "124",
number = "1",
pages = "e26987:1--e26987:??",
day = "15",
month = nov,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26987",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:46 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 August 2022",
}
@Article{Bai:2022:FDP,
author = "Yuyao Bai and Yan-Lin Fu and Gao-Ren Wang and Bina Fu
and Yong-Chang Han",
title = "The full-dimensional potential energy surface of
{He$_2$H$^-$} using fundamental invariant neural
network method",
journal = j-IJQC,
volume = "124",
number = "1",
pages = "e26988:1--e26988:??",
day = "15",
month = nov,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26988",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:46 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 July 2022",
}
@Article{Peng:2022:GSP,
author = "Xiao Peng and Dongsheng Liu and Feng Zhao and Chao
Tang",
title = "Gas sensing properties of {Mg}-doped graphene for
{H$_2$S}, {SO$_2$}, {SOF$_2$}, and {SO$_2$F$_2$} based
on {DFT}",
journal = j-IJQC,
volume = "124",
number = "1",
pages = "e26989:1--e26989:??",
day = "15",
month = nov,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26989",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:46 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 July 2022",
}
@Article{Anonymous:2022:IIw,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "122",
number = "23",
pages = "e27028:1--e27028:??",
day = "5",
month = dec,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27028",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:46 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 October 2022",
}
@Article{Mebed:2022:MMA,
author = "Abdelazim M. Mebed and Hasnain Mehdi Jafri and A.
Hakamy and Alaa M. Abd-Elnaiem and Muhammad Sulaman and
Sayed Elshahat",
title = "Multidimensional modeling assisted mining of {GDB17}
chemical database: a search for polymer donors for
organic solar cells and machine learning assisted
performance prediction",
journal = j-IJQC,
volume = "122",
number = "23",
pages = "e26991:1--e26991:??",
day = "5",
month = dec,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26991",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:46 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 August 2022",
}
@Article{Sanchez-Marquez:2022:INM,
author = "Jes{\'u}s S{\'a}nchez-M{\'a}rquez and David Zorrilla
Cuenca and Manuel Fern{\'a}ndez N{\'u}{\~n}ez and
V{\'\i}ctor Jesus Garc{\'\i}a Hern{\'a}ndez",
title = "Introducing a new model based on electronegativity
equalization principle for the analysis of the natural
bond orbital reactivity in the {c-DFT} background",
journal = j-IJQC,
volume = "122",
number = "23",
pages = "e26993:1--e26993:??",
day = "5",
month = dec,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26993",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:46 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 August 2022",
}
@Article{Feng:2022:ISH,
author = "Shiquan Feng and Feng Guo and Yongqiang Wang and
Chaosheng Yuan and Xuerui Cheng and Feng Miao",
title = "Ab initio study of hypothetical {Ti$_3$AlB$_2$} and
two new designed layered ordered double-transition
metals {MAX} compound {Ti$_2$ZrAlB$_2$}",
journal = j-IJQC,
volume = "122",
number = "23",
pages = "e26994:1--e26994:??",
day = "5",
month = dec,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26994",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:46 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 August 2022",
}
@Article{Alanis-Manzano:2022:TLS,
author = "Emiliano Isa{\'\i}as Alan{\'\i}s-Manzano and Alejandro
Ram{\'\i}rez-Sol{\'\i}s",
title = "On the three lowest spin states of {Hybrid Density
Functional Theory} and benchmark {CASSCF(12,12)+CASPT2}
studies",
journal = j-IJQC,
volume = "122",
number = "23",
pages = "e26995:1--e26995:??",
day = "5",
month = dec,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26995",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:46 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 August 2022",
}
@Article{Li:2022:AEM,
author = "Cheng-Peng Li and Muhammad Kamran Siddiqui and Parvez
Ali and Sana Javed and Mazhar Hussain and Sadia
Khalid",
title = "On analysis of entropy measures for titanium dioxide
via rational curve fitting methods",
journal = j-IJQC,
volume = "122",
number = "23",
pages = "e26996:1--e26996:??",
day = "5",
month = dec,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26996",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:46 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 August 2022",
}
@Article{Zhang:2022:LDC,
author = "Xinhui Zhang and Jinbo Hao and Shuli Gao and Liyuan Wu
and Ge Wu and Feng Chen and Le Gao and Pengfei Lu",
title = "Lithium decorated {C$_3$N} as high capacity reversible
hydrogen storage material: Insights from density
functional theory",
journal = j-IJQC,
volume = "122",
number = "23",
pages = "e26997:1--e26997:??",
day = "5",
month = dec,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26997",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:46 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 August 2022",
}
@Article{Katubi:2022:UML,
author = "Khadijah Mohammedsaleh Katubi and Anthony M. S.
Pembere and Muhammad Yasir Mehboob and Mohammed S.
Al-Buriahi",
title = "The use of machine learning, density functional
theory, and molecular dynamics simulations for the
designing and screening of efficient small molecule
donors for organic solar cells",
journal = j-IJQC,
volume = "122",
number = "23",
pages = "e26998:1--e26998:??",
day = "5",
month = dec,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26998",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:46 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 August 2022",
}
@Article{Claudino:2022:BQC,
author = "Daniel Claudino",
title = "The basics of quantum computing for chemists",
journal = j-IJQC,
volume = "122",
number = "23",
pages = "e26990:1--e26990:??",
day = "5",
month = dec,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26990",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:46 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 August 2022",
}
@Article{Anonymous:2022:IIx,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "122",
number = "24",
pages = "e26736:1--e26736:??",
day = "15",
month = dec,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26736",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:47 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 November 2022",
}
@Article{Lazizi:2022:LHM,
author = "Mohamed Lazizi and Mahfoud Mohamed and Mohamed
Mokhtari and Fethallah Dahmane and Rabah Khenata and
Noureddine Zekri",
title = "Large half-metallic band gap in a new series {CoRhZrZ}
({Z} = {Pb}, {B}, {Ga}, {In}, {Al}, {Sn}, {Si})
quaternary {Heusler}",
journal = j-IJQC,
volume = "122",
number = "24",
pages = "e26999:1--e26999:??",
day = "15",
month = dec,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26999",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:47 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 August 2022",
}
@Article{Helal:2022:TPP,
author = "Wissam Helal and Ali Marashdeh and Qabas Alkhatib and
Hana Qashmar and Mohammed Gharaibeh and Akef T.
Afaneh",
title = "Tuning the photophysical properties of {BODIPY} dyes
used in {DSSCs} as predicted by double-hybrid
{TD}-{DFT}: the role of the methyl substituents",
journal = j-IJQC,
volume = "122",
number = "24",
pages = "e27000:1--e27000:??",
day = "15",
month = dec,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27000",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:47 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 August 2022",
}
@Article{Xie:2022:QUC,
author = "Qing-Xing Xie and Wen-gang Zhang and Xu-Sheng Xu and
Sheng Liu and Yan Zhao",
title = "Qubit unitary coupled cluster with generalized single
and paired double excitations ansatz for variational
quantum eigensolver",
journal = j-IJQC,
volume = "122",
number = "24",
pages = "e27001:1--e27001:??",
day = "15",
month = dec,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27001",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:47 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 August 2022",
}
@Article{Wang:2022:GEE,
author = "Haibo Wang and Jucai Yang and Lin Lin",
title = "Geometric evolution, electronic structure, and
vibrational properties of {ScGe$_n^-$} ($n$ = 6--17)
anion clusters: a {DFT} insight",
journal = j-IJQC,
volume = "122",
number = "24",
pages = "e27002:1--e27002:??",
day = "15",
month = dec,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27002",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:47 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 August 2022",
}
@Article{Moshayedi:2022:QMP,
author = "Shiva Moshayedi and Fatemeh Shafiei and Tahereh Momeni
Isfahani",
title = "{QSPR} models to predict quantum chemical properties
of imidazole derivatives using genetic
algorithm-multiple linear regression and
back-propagation-artificial neural network",
journal = j-IJQC,
volume = "122",
number = "24",
pages = "e27003:1--e27003:??",
day = "15",
month = dec,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27003",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:47 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 September 2022",
}
@Article{Wei:2022:PPP,
author = "Sikang Wei and Yang Xu and Zhaohui Han and Lei Xu",
title = "Pressure prediction of phase stability, anisotropic
elasticity, and thermodynamic properties of {Ti$_2$AC}
({A} = {Cd}, {In}) ternary compound",
journal = j-IJQC,
volume = "122",
number = "24",
pages = "e27004:1--e27004:??",
day = "15",
month = dec,
year = "2022",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27004",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:47 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 September 2022",
}
@Article{Anonymous:2023:IIa,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "123",
number = "1",
pages = "e26926:1--e26926:??",
day = "5",
month = jan,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26926",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:47 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 November 2022",
}
@Article{Aldossari:2023:CBA,
author = "Bader H. Aldossari and Asem Alenaizan and Abdulaziz H.
Al-Aswad and Fahhad H. Alharbi",
title = "Constraint-based analysis of a physics-guided kinetic
energy density expansion",
journal = j-IJQC,
volume = "123",
number = "1",
pages = "e27005:1--e27005:??",
day = "5",
month = jan,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27005",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:47 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 August 2022",
}
@Article{Sarmah:2023:TIZ,
author = "Kangkan Sarmah and Amlan J. Kalita and Ankur K. Guha",
title = "A theoretical investigation of {Zn--Zn} and {Be--Be}
one electron bond",
journal = j-IJQC,
volume = "123",
number = "1",
pages = "e27006:1--e27006:??",
day = "5",
month = jan,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27006",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:47 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 August 2022",
}
@Article{Kushwaha:2023:BPL,
author = "Apoorv Kushwaha and Thogluva Janardhanan Dhilip
Kumar",
title = "Benchmarking {PES-Learn's} machine learning models
predicting accurate potential energy surface for
quantum scattering",
journal = j-IJQC,
volume = "123",
number = "1",
pages = "e27007:1--e27007:??",
day = "5",
month = jan,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27007",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:47 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 September 2022",
}
@Article{Inostroza:2023:SBD,
author = "Diego Inostroza and Luis Leyva-Parra and Osvaldo
Ya{\~n}ez and J. C{\'e}sar Cruz and Jorge Garza and
V{\'\i}ctor Garc{\'\i}a and Venkatesan S. Thimmakondu
and Maria L. Ceron and William Tiznado",
title = "{Si$_6$C$_{18}$}: a bispentalene derivative with two
planar tetracoordinate carbons",
journal = j-IJQC,
volume = "123",
number = "1",
pages = "e27008:1--e27008:??",
day = "5",
month = jan,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27008",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:47 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 August 2022",
}
@Article{He:2023:MPS,
author = "Yu Ying He and Li Guang Jiao and Aihua Liu and Henry
E. {Montgomery, Jr.} and Yew Kam Ho",
title = "Multipole polarizabilities of spherically confined
hydrogen atom and positronium in screened {Coulomb}
potential",
journal = j-IJQC,
volume = "123",
number = "1",
pages = "e27009:1--e27009:??",
day = "5",
month = jan,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27009",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:47 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 August 2022",
}
@Article{Bedniakov:2023:MEC,
author = "Aleksandr S. Bedniakov and Denis Bokhan and Dmitrii N.
Trubnikov and Yulia V. Novakovskaya",
title = "Modified explicitly correlated {Fock}-space
coupled-cluster method for modeling confined molecular
systems",
journal = j-IJQC,
volume = "123",
number = "1",
pages = "e27010:1--e27010:??",
day = "5",
month = jan,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27010",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:47 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 August 2022",
}
@Article{Anonymous:2023:IIb,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "123",
number = "2",
pages = "e26927:1--e26927:??",
day = "15",
month = jan,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26927",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:48 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 December 2022",
}
@Article{Reina:2023:CDR,
author = "Miguel Reina and Eduardo Gabriel Guzm{\'a}n-L{\'o}pez
and Annia Galano",
title = "Computational design of rasagiline derivatives:
{Searching} for enhanced antioxidant capability",
journal = j-IJQC,
volume = "123",
number = "2",
pages = "e27011:1--e27011:??",
day = "15",
month = jan,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27011",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:48 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 September 2022",
}
@Article{Qi:2023:TCN,
author = "Zhibin Qi and Yong Lu and Ruijun Gou and Shuhai
Zhang",
title = "Theoretical calculation of
{nitro-1-(2,4,6-trinitrophenyl)-1H-azoles} energetic
compounds",
journal = j-IJQC,
volume = "123",
number = "2",
pages = "e27012:1--e27012:??",
day = "15",
month = jan,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27012",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:48 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 September 2022",
}
@Article{Uddin:2023:NIS,
author = "Kabir M. Uddin and Md. Saiful Islam and Shahidul M.
Islam and Raymond A. Poirier",
title = "New insight into the substituent effects on the
hydrolytic deamination of saturated and unsaturated
cytosine",
journal = j-IJQC,
volume = "123",
number = "2",
pages = "e27014:1--e27014:??",
day = "15",
month = jan,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27014",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:48 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 September 2022",
}
@Article{Pooja:2023:ASG,
author = "Pooja and Ravinder Pawar",
title = "Atomistic simulations of {$ \Sigma 3 [110](111) $}
grain boundary in diamond: {Structure}, stability, and
properties",
journal = j-IJQC,
volume = "123",
number = "2",
pages = "e27016:1--e27016:??",
day = "15",
month = jan,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27016",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:48 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 September 2022",
}
@Article{Kuzmin:2023:ECO,
author = "Anton V. Kuzmin and Bagrat A. Shainyan",
title = "Exploring of catalytic oxygen reduction reaction
activity of lattice carbons of vanadium and niobium
doped nitrogen codoped carbon nanotubes by density
functional theory",
journal = j-IJQC,
volume = "123",
number = "2",
pages = "e27017:1--e27017:??",
day = "15",
month = jan,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27017",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:48 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 September 2022",
}
@Article{Mazumder:2023:SEN,
author = "Lakhya J. Mazumder and Farnaz Yashmin and Pankaz K.
Sharma",
title = "In-silico exploration of noble gas dimer enforced by
noncovalent interaction",
journal = j-IJQC,
volume = "123",
number = "2",
pages = "e27018:1--e27018:??",
day = "15",
month = jan,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27018",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:48 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 September 2022",
}
@Article{Sobrino:2023:PAN,
author = "Nahual Sobrino and Jesus S. Dehesa",
title = "Parameter and $q$ asymptotics of {$ {\cal L}_q$}-norms
of hypergeometric orthogonal polynomials",
journal = j-IJQC,
volume = "123",
number = "2",
pages = "e27013:1--e27013:??",
day = "15",
month = jan,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27013",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:48 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 September 2022",
}
@Article{PerezPaz:2023:SAS,
author = "Alejandro {P{\'e}rez Paz}",
title = "A simple approximate solution for the ion",
journal = j-IJQC,
volume = "123",
number = "2",
pages = "e27015:1--e27015:??",
day = "15",
month = jan,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27015",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:48 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 September 2022",
}
@Article{Anonymous:2023:IIc,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "123",
number = "3",
pages = "e26928:1--e26928:??",
day = "5",
month = feb,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26928",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:48 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 December 2022",
}
@Article{Telleria-Allika:2023:APS,
author = "Xabier Telleria-Allika and Jesus M. Ugalde and Eduard
Matito and Eloy Ramos-Cordoba and Mauricio
Rodr{\'\i}guez-Mayorga and Xabier Lopez",
title = "Aufbau principle and singlet-triplet gap in spherical
{Hooke} atoms",
journal = j-IJQC,
volume = "123",
number = "3",
pages = "e27019:1--e27019:??",
day = "5",
month = feb,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27019",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:48 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 October 2022",
}
@Article{Liu:2023:MLI,
author = "Nannan Liu and Yan Chen and Changfeng Yu and Dan Wu
and Xinglong Chen and Hui Xu and Shuaichen Mu and
Qingjie Zhu",
title = "Molecular level investigation on the dispersion of
hydrophilic modified {SiO$_2$} nanoparticles in water
from a bond energy viewpoint",
journal = j-IJQC,
volume = "123",
number = "3",
pages = "e27020:1--e27020:??",
day = "5",
month = feb,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27020",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:48 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 October 2022",
}
@Article{Halder:2023:IQP,
author = "Dipanjali Halder and V. Srinivasa Prasannaa and Valay
Agarawal and Rahul Maitra",
title = "Iterative quantum phase estimation with variationally
prepared reference state",
journal = j-IJQC,
volume = "123",
number = "3",
pages = "e27021:1--e27021:??",
day = "5",
month = feb,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27021",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:48 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 October 2022",
}
@Article{Liu:2023:EVG,
author = "Jia-Bao Liu and Jiao-Jiao Gu and Kang Wang",
title = "The expected values for the {Gutman} index, {Schultz}
index, and some {Sombor} indices of a random
cyclooctane chain",
journal = j-IJQC,
volume = "123",
number = "3",
pages = "e27022:1--e27022:??",
day = "5",
month = feb,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27022",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:48 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 October 2022",
}
@Article{Taha:2023:HSS,
author = "Hayam Osman Taha and Atef M. {El Mahdy} and Fatma El
Sayed {El Shemy} and Mohammed Mohammed Hassan",
title = "Hydrogen storage in {SiC}, {GeC}, and {SnC} nanocones
functionalized with nickel, {Density Functional
Theory-Study}",
journal = j-IJQC,
volume = "123",
number = "3",
pages = "e27023:1--e27023:??",
day = "5",
month = feb,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27023",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:48 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 October 2022",
}
@Article{Mejri:2023:NIP,
author = "Alia Mejri and Outaf Fliss and Khaled Essalah and
Mohamed Ali Boughdiri and Fabien Picaud and Bahoueddine
Tangour and Abdelhamid Sayari",
title = "New insights into phosphorus biphilicity:
{Stereochemistry} of monocyclic aminophosphoranes
formation",
journal = j-IJQC,
volume = "123",
number = "3",
pages = "e27024:1--e27024:??",
day = "5",
month = feb,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27024",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:48 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 October 2022",
}
@Article{Azam:2023:EOP,
author = "Sikandar Azam and Muhammad Imran and Amin Ur Rahman
and Asif Nadeem and Riadh Neffati",
title = "Electronic and optical properties of quaternary
selenides for optoelectronic applications: {Insights}
from {DFT+U-computations}",
journal = j-IJQC,
volume = "123",
number = "3",
pages = "e27025:1--e27025:??",
day = "5",
month = feb,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27025",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:48 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 October 2022",
}
@Article{Benmouloud:2023:MLA,
author = "Widad Benmouloud and Cherif Si-Moussa and Othmane
Benkortbi",
title = "Machine learning approach for the prediction of
surface tension of binary mixtures containing ionic
liquids using $ \sigma $-profile descriptors",
journal = j-IJQC,
volume = "123",
number = "3",
pages = "e27026:1--e27026:??",
day = "5",
month = feb,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27026",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:48 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 October 2022",
}
@Article{Anonymous:2023:IId,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "123",
number = "4",
pages = "e26929:1--e26929:??",
day = "15",
month = feb,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26929",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:49 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 January 2023",
}
@Article{Maraan:2023:FPS,
author = "Sarmand Jomaa Maraan and Bahaa M. Ilyas and Anwar M.
E. Alfaidhi",
title = "A first principle study of pressure-induced properties
of {MoS$_2$}-graphene heterostructures",
journal = j-IJQC,
volume = "123",
number = "4",
pages = "e27027:1--e27027:??",
day = "15",
month = feb,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27027",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:49 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 October 2022",
}
@Article{Efremov:2023:VPU,
author = "Alexander Efremov",
title = "Vacuum polarization in uranium",
journal = j-IJQC,
volume = "123",
number = "4",
pages = "e27029:1--e27029:??",
day = "15",
month = feb,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27029",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:49 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 October 2022",
}
@Article{Rauf:2023:QSP,
author = "Abdul Rauf and Muhammad Naeem and Asia Hanif",
title = "Quantitative structure-properties relationship
analysis of {Eigen}-value-based indices using
{COVID-19} drugs structure",
journal = j-IJQC,
volume = "123",
number = "4",
pages = "e27030:1--e27030:??",
day = "15",
month = feb,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27030",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:49 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 November 2022",
}
@Article{Khokha:2023:IMA,
author = "E. M. Khokha and M. Abu-Shady and T. A. Abdel-Karim",
title = "The influence of magnetic and {Aharanov-Bohm} fields
on energy spectra of diatomic molecules in the
framework of the {Dirac} equation with the generalized
interaction potential",
journal = j-IJQC,
volume = "123",
number = "4",
pages = "e27031:1--e27031:??",
day = "15",
month = feb,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27031",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:49 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 October 2022",
}
@Article{Nguyen:2023:EES,
author = "Thi Le Anh Nguyen and Dinh Hieu Truong and Thi Chinh
Ngo and Duy Quang Dao",
title = "Efficient excited-state intramolecular proton transfer
in acridone derivatives-{A} case study of {Paratrimerin
C}",
journal = j-IJQC,
volume = "123",
number = "4",
pages = "e27032:1--e27032:??",
day = "15",
month = feb,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27032",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:49 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 October 2022",
}
@Article{Guler:2023:REO,
author = "Melek G{\"u}ler and Sule Ugur and G{\"o}kay Ugur and
Emre G{\"u}ler",
title = "Revealing the electronic, optical, elastic,
mechanical, anisotropic, and thermoelectric responses
of {Sc$_2$ NiZ} ({Z} = {Si}, {Ge}, and {Sn}) {Heusler}
alloys via {DFT} calculations",
journal = j-IJQC,
volume = "123",
number = "4",
pages = "e27033:1--e27033:??",
day = "15",
month = feb,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27033",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:49 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 October 2022",
}
@Article{Sun:2023:TSM,
author = "Jingyu Sun and Weikang Xiao and Yizhen Tang and Yunju
Zhang",
title = "Theoretical study of the mechanism and kinetics of the
atmospheric reaction of acrylic acid with {NO$_3$}
radical",
journal = j-IJQC,
volume = "123",
number = "4",
pages = "e27034:1--e27034:??",
day = "15",
month = feb,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27034",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:49 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 October 2022",
}
@Article{Varandas:2023:CQM,
author = "Ant{\'o}nio J. C. Varandas",
title = "Can the quasi-molecule concept help in deciphering
planarity? {The} case of polycyclic aromatic
hydrocarbons",
journal = j-IJQC,
volume = "123",
number = "4",
pages = "e27036:1--e27036:??",
day = "15",
month = feb,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27036",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:49 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 October 2022",
}
@Article{Fang:2023:KIC,
author = "Lu-Lu Fang and Jia-Bao Liu and Qian Zheng and Xin-Bei
Peng",
title = "{Kirchhoff} index and complexity of linear
{M{\"o}bius} and cylinder octagonal-quadrilateral
networks with respect to {Laplacians}",
journal = j-IJQC,
volume = "123",
number = "4",
pages = "e27037:1--e27037:??",
day = "15",
month = feb,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27037",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:49 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 November 2022",
}
@Article{Haghdadi:2023:UZS,
author = "Mina Haghdadi and Mahshid Hamzehloueian",
title = "Unveiling the zwitterionic and stepwise mechanism for
the domino reactions of amidine with 1,2,4,5- and
1,2,3,5-tetrazines",
journal = j-IJQC,
volume = "123",
number = "4",
pages = "e27038:1--e27038:??",
day = "15",
month = feb,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27038",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:49 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 November 2022",
}
@Article{Hanson-Heine:2023:BTQ,
author = "Magnus W. D. Hanson-Heine and Alexander P. Ashmore",
title = "Blockchain technology in quantum chemistry: a tutorial
review for running simulations on a blockchain",
journal = j-IJQC,
volume = "123",
number = "4",
pages = "e27035:1--e27035:??",
day = "15",
month = feb,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27035",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:49 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 October 2022",
}
@Article{Anonymous:2023:IIe,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "123",
number = "5",
pages = "e26930:1--e26930:??",
day = "5",
month = mar,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26930",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:49 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 January 2023",
}
@Article{Yang:2023:OCV,
author = "Bing Yang and Cai-Rong Zhang and Yu Wang and Miao Zhao
and Hai-Yuan Yu and Zi-Jiang Liu and Xiao-Meng Liu and
Yu-Hong Chen and You-Zhi Wu and Hong-Shan Chen",
title = "Open-circuit voltage loss and dielectric constants as
new descriptors in machine learning study on organic
photovoltaics",
journal = j-IJQC,
volume = "123",
number = "5",
pages = "e27039:1--e27039:??",
day = "5",
month = mar,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27039",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:49 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 November 2022",
}
@Article{Eyube:2023:IMH,
author = "Edwin S. Eyube and Paul P. Notani and Yabwa Dlama and
Ekwevugbe Omugbe and Clement A. Onate and Ituen B. Okon
and George G. Nyam and Yakubu Y. Jabil and Musa M.
Izam",
title = "Isobaric molar heat capacity model for the improved
{Tietz} potential",
journal = j-IJQC,
volume = "123",
number = "5",
pages = "e27040:1--e27040:??",
day = "5",
month = mar,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27040",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:49 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 November 2022",
}
@Article{Kim:2023:QMC,
author = "Hae-Won Kim and James B. Anderson",
title = "Quantum {Monte Carlo}: {Reduction} of time-step error
with the wave function correction method",
journal = j-IJQC,
volume = "123",
number = "5",
pages = "e27041:1--e27041:??",
day = "5",
month = mar,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27041",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:49 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 November 2022",
}
@Article{Purgel:2023:CFP,
author = "Mih{\'a}ly Purgel and Jan Heinrich Schuur",
title = "Cellmetry: a first-principle {pK$_a$} determination by
plane-wave functions",
journal = j-IJQC,
volume = "123",
number = "5",
pages = "e27042:1--e27042:??",
day = "5",
month = mar,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27042",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:49 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 November 2022",
}
@Article{Telleria-Allika:2023:FES,
author = "Xabier Telleria-Allika and Jose M. Mercero and Jesus
M. Ugalde and Xabier Lopez and Jon M. Matxain",
title = "Few electron systems confined in {Gaussian} potential
wells and connection to {Hooke} atoms",
journal = j-IJQC,
volume = "123",
number = "5",
pages = "e27043:1--e27043:??",
day = "5",
month = mar,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27043",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:49 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 November 2022",
}
@Article{Kumar:2023:DUC,
author = "Rahul Kumar and Abhijit Chatterjee",
title = "{DFT + U} calculations of structural, magnetic, and
electrochemical properties and {Na$^+$} diffusion
barrier in the {O3}-phase of
{NaTm$_{0.5}$Ni$_{0.5}$O$_2$} ({Tm} = {Ti}, {Mn})",
journal = j-IJQC,
volume = "123",
number = "5",
pages = "e27044:1--e27044:??",
day = "5",
month = mar,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27044",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:49 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 November 2022",
}
@Article{Ugandi:2023:RFO,
author = "Mihkel Ugandi and Michael Roemelt",
title = "A recursive formulation of one-electron coupling
coefficients for spin-adapted configuration interaction
calculations featuring many unpaired electrons",
journal = j-IJQC,
volume = "123",
number = "5",
pages = "e27045:1--e27045:??",
day = "5",
month = mar,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27045",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:49 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 November 2022",
}
@Article{Semenov:2023:QCM,
author = "Sergey G. Semenov and Marina E. Bedrina and Vladimir
A. Klemeshev and Anatoly V. Titov",
title = "Quantum chemical modeling of electron-deficient hollow
{Tl$_k$Pb$_{12 - k }$} and {Tl$_k$Bi$_{20 - k}$} shells
and related endohedral complexes ($k$ = 1; 2)",
journal = j-IJQC,
volume = "123",
number = "5",
pages = "e27046:1--e27046:??",
day = "5",
month = mar,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27046",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:49 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 December 2022",
}
@Article{Zhao:2023:MSP,
author = "Miao Zhao and Cai-Rong Zhang and Mei-Ling Zhang and
Xiao-Meng Liu and Ji-Jun Gong and Zi-Jiang Liu and
Yu-Hong Chen and Hong-Shan Chen",
title = "Molecular stacking pattern effects in heterojunction
of {D18:Y6} organic solar cell",
journal = j-IJQC,
volume = "123",
number = "5",
pages = "e27047:1--e27047:??",
day = "5",
month = mar,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27047",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:49 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 November 2022",
}
@Article{Hou:2023:SEN,
author = "Na Hou and Xiao-Hui Fang and Ting-Ting Liu",
title = "Structural, electronic, and nonlinear optical
properties of small silver clusters doped graphyne and
pyrazine-modified graphyne: a computational and
comparative study",
journal = j-IJQC,
volume = "123",
number = "5",
pages = "e27048:1--e27048:??",
day = "5",
month = mar,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27048",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:49 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 November 2022",
}
@Article{Zhao:2023:CMA,
author = "Jun Zhao and Yongjin Wang and Biao Zhou and Huiting
Bian",
title = "Chemical mechanism and atmospheric degradation of
{C$_4$F$_9$N} initiated by {OH} radical: {Ab} initio
kinetic exploration",
journal = j-IJQC,
volume = "123",
number = "5",
pages = "e27049:1--e27049:??",
day = "5",
month = mar,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27049",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:49 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 November 2022",
}
@Article{Anonymous:2023:IIf,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "123",
number = "6",
pages = "e26931:1--e26931:??",
day = "15",
month = mar,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26931",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:50 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 February 2023",
}
@Article{Njoku:2023:QIM,
author = "Ifeanyi J. Njoku and Emeka Onyeocha and Chibueze P.
Onyenegecha and Modestus Onuoha and Eugene K. Egeonu
and Placid Nwaokafor",
title = "Quantum information of the modified {Mobius} squared
plus {Eckart} potential",
journal = j-IJQC,
volume = "123",
number = "6",
pages = "e27050:1--e27050:??",
day = "15",
month = mar,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27050",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:50 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 November 2022",
}
@Article{Rani:2023:DFT,
author = "Babita Rani and Vladimir Bubanja and Vijay K. Jindal",
title = "Density functional theory study of the enhancement of
quantum capacitance of graphene by phosphorous doping",
journal = j-IJQC,
volume = "123",
number = "6",
pages = "e27052:1--e27052:??",
day = "15",
month = mar,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27052",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:50 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 November 2022",
}
@Article{Fan:2023:SMT,
author = "Qunchao Fan and Lin Wen and Jun Jian and Zhixiang Fan
and Huidong Li and Jia Fu and Jie Ma and Feng Xie",
title = "Study on macroscopic thermodynamic properties of {ClO}
molecule based on the improved {Hulburt-Hirschfelder}
potential energy function",
journal = j-IJQC,
volume = "123",
number = "6",
pages = "e27053:1--e27053:??",
day = "15",
month = mar,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27053",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:50 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 November 2022",
}
@Article{Khan:2023:IPD,
author = "Farooq Khan and Habib U. Rehman and Syed M. Asif and
Muhammad Abbas Khan and Muhammad Aslam Khan",
title = "Interference in photo-detachment of triatomic negative
ion near a hard reflecting surface",
journal = j-IJQC,
volume = "123",
number = "6",
pages = "e27054:1--e27054:??",
day = "15",
month = mar,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27054",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:50 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 December 2022",
}
@Article{Liang:2023:STD,
author = "Hongxing Liang and Peng-Fei Liu and Min Xu and Haotong
Li and Edouard Asselin",
title = "A study of two-dimensional single atom-supported
{MXenes} as hydrogen evolution reaction catalysts using
density functional theory and machine learning",
journal = j-IJQC,
volume = "123",
number = "6",
pages = "e27055:1--e27055:??",
day = "15",
month = mar,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27055",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:50 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 November 2022",
}
@Article{Rabaa:2023:MIB,
author = "Hassan Raba{\^a} and Andriy Grafov and Dage Sundholm",
title = "Modeling interactions between trypanothione and
antimony-oxide clusters",
journal = j-IJQC,
volume = "123",
number = "6",
pages = "e27056:1--e27056:??",
day = "15",
month = mar,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27056",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:50 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 November 2022",
}
@Article{Bahrami:2023:CQM,
author = "Samira Bahrami and Fatemeh Shafiei and Azam Marjani
and Tahereh Momeni Isfahani",
title = "Comparative {QSAR} modeling of 2-phenylindol
derivatives for predicting the anticancer activity
using genetic algorithm multiple linear regression and
back-propagation-artificial neural network techniques",
journal = j-IJQC,
volume = "123",
number = "6",
pages = "e27057:1--e27057:??",
day = "15",
month = mar,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27057",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:50 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 November 2022",
}
@Article{Shi:2023:CSM,
author = "Dongjie Shi and Youxuan Ni and Geng Li and Zhenhua Yan
and Qing Zhao and Weiwei Xie and Xiangfei Meng and Jun
Chen",
title = "A computational study of {Mg$_m$H$_n$} nanoclusters
with $ n \colon m \geq 2 \colon 1$ for efficient
hydrogen storage",
journal = j-IJQC,
volume = "123",
number = "6",
pages = "e27058:1--e27058:??",
day = "15",
month = mar,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27058",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:50 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 November 2022",
}
@Article{Paramasivam:2023:ISS,
author = "Naveena Paramasivam and Anandan Sambandam and Baskaran
Natesan",
title = "Ab-initio study on the stability and electronic
property of graphene nanosheets: {Applications} to
batteries",
journal = j-IJQC,
volume = "123",
number = "6",
pages = "e27059:1--e27059:??",
day = "15",
month = mar,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27059",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:50 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 November 2022",
}
@Article{Rafique:2023:DSE,
author = "Amina Rafique and Hadia Maqbool and Rao Aqil Shehzad
and Ijaz Ahmad Bhatti and Khurshid Ayub and Abraham
Elmushyakhi and Ahmed M. Shawky and Javed Iqbal",
title = "{DFT} study of enhancement in nonlinear optical
response of exohedrally and endohedrally alkaline earth
metals ({Be}, {Mg}, {Ca}) doped adamanzane",
journal = j-IJQC,
volume = "123",
number = "6",
pages = "e27060:1--e27060:??",
day = "15",
month = mar,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27060",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:50 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 December 2022",
}
@Article{Anonymous:2023:IIg,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "123",
number = "7",
pages = "e26932:1--e26932:??",
day = "5",
month = apr,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26932",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:50 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 February 2023",
}
@Article{Sun:2023:SSE,
author = "Yuan Sun and Ancang Yang and Yonghua Duan and Huarong
Qi and Mingjun Peng and Li Shen",
title = "Structural stability, elasticity and minimum thermal
conductivity of {M}-doped {Mg$_{17}$Al$_{12}$} ({M} =
{Ga}, {In}, {Ge}, {Sn}, {Pb}) compounds: a
first-principles predictions",
journal = j-IJQC,
volume = "123",
number = "7",
pages = "e27061:1--e27061:??",
day = "5",
month = apr,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27061",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:50 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 November 2022",
}
@Article{Repa:2023:CEP,
author = "Gil M. Repa and Lisa A. Fredin",
title = "Capturing experimental properties in computationally
efficient faceted titania nanoparticle models",
journal = j-IJQC,
volume = "123",
number = "7",
pages = "e27062:1--e27062:??",
day = "5",
month = apr,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27062",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:50 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 December 2022",
}
@Article{Guo:2023:BQC,
author = "Junjiang Guo and Shiyun Tang and Lijun Chen and Deju
Wei and Anjiang Tang",
title = "Benchmarking quantum chemistry compound methods for
the temperature-dependent thermochemical data of
{Si$_x$H$_y$} and {Si$_x$F$_y$} series",
journal = j-IJQC,
volume = "123",
number = "7",
pages = "e27063:1--e27063:??",
day = "5",
month = apr,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27063",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:50 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 November 2022",
}
@Article{Liu:2023:SAR,
author = "Ziyi Liu and Qiang Zhou and Lihan Zhu and Dongqi
Wang",
title = "Structure-aromaticity-reactivity relationship of one-
and two-dimensional polyaromatic hydrocarbons and
polyborazines",
journal = j-IJQC,
volume = "123",
number = "7",
pages = "e27064:1--e27064:??",
day = "5",
month = apr,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27064",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:50 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 November 2022",
}
@Article{Shukla:2023:EBS,
author = "Vandana Kumari Shukla and Suryapratap J. Sharma and
Nagaiyan Sekar",
title = "Effect of bridged spacers and auxiliary acceptors on
{Dye Sensitized Solar Cell} sensitizers: a density
functional theory-based investigation",
journal = j-IJQC,
volume = "123",
number = "7",
pages = "e27065:1--e27065:??",
day = "5",
month = apr,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27065",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:50 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 December 2022",
}
@Article{Medeiros:2023:FPS,
author = "Renato Medeiros and Clodoaldo Valverde and Md. Serajul
Haque Faizi and Asif Jamal and Francisco A. P.
Os{\'o}rio",
title = "A first principles study of nonlinear optical
properties of a quinoline derivative",
journal = j-IJQC,
volume = "123",
number = "7",
pages = "e27066:1--e27066:??",
day = "5",
month = apr,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27066",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:50 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 December 2022",
}
@Article{Poddar:2023:BHH,
author = "Arpita Poddar and C. N. Ramachandran and Pratim Kumar
Chattaraj",
title = "Behavior of {HF} and ({HF})$_2$ inside a fullerene
cage: an in silico study using different density
functionals",
journal = j-IJQC,
volume = "123",
number = "7",
pages = "e27067:1--e27067:??",
day = "5",
month = apr,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27067",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:50 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 December 2022",
}
@Article{Sadeghifaraz:2023:IPA,
author = "Amin Sadeghifaraz and Elnaz Irani and Mohammad
Monfared",
title = "Investigation of parameters affecting the high
harmonic generation from monolayer {WS$_2$}",
journal = j-IJQC,
volume = "123",
number = "7",
pages = "e27068:1--e27068:??",
day = "5",
month = apr,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27068",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:50 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 December 2022",
}
@Article{Malek:2023:TMD,
author = "Akram Malek and Tayebeh Movlarooy and Saeid Hessami
Pilehrood",
title = "Transition metals doped (3,3) armchair boron nitride
nanosheet as dilute magnetic semiconductors materials
for the spintronic application",
journal = j-IJQC,
volume = "123",
number = "7",
pages = "e27070:1--e27070:??",
day = "5",
month = apr,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27070",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:50 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 December 2022",
}
@Article{Chen:2023:FRS,
author = "Chen Chen and Yaxue Wang and Wenjuan Wang and Shengjia
Wang and Kuan Xiahou and Chunchao Yu and Xun Xiao and
Fang Chen and Huafeng Zhang and Lihui Sun",
title = "{Fano} resonances and slow light in a nanocavity
assisted by metallic nanoparticles-quantum dot system",
journal = j-IJQC,
volume = "123",
number = "7",
pages = "e27071:1--e27071:??",
day = "5",
month = apr,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27071",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:50 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 December 2022",
}
@Article{Anonymous:2023:IIh,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "123",
number = "8",
pages = "e26933:1--e26933:??",
day = "15",
month = apr,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26933",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:51 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 March 2023",
}
@Article{Zhou:2023:ABR,
author = "Nan Zhou and Yong Qin and Yang Zhang and Feihong Wu
and Wantang Yu and Jie Tan and Jinjuan Cheng and Xijun
Wu",
title = "The ability of {BC$_3$} to remove {Cs} from nuclear
wastewater",
journal = j-IJQC,
volume = "123",
number = "8",
pages = "e27072:1--e27072:??",
day = "15",
month = apr,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27072",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:51 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 December 2022",
}
@Article{Badoglu:2023:EVS,
author = "Serdar Badoglu and Senay Yurdakul",
title = "An experimental vibrational spectroscopic and density
functional theory computational study on
2,4-dioxopyrimidine in solvation phase",
journal = j-IJQC,
volume = "123",
number = "8",
pages = "e27073:1--e27073:??",
day = "15",
month = apr,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27073",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:51 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 December 2022",
}
@Article{Shang:2023:TIS,
author = "Fangjian Shang and Ting Wang and Yinhua Ma and Meiheng
Lv",
title = "Theoretical insights into the synthesis mechanism of
two amino-substituted derivatives of {FOX-7}",
journal = j-IJQC,
volume = "123",
number = "8",
pages = "e27074:1--e27074:??",
day = "15",
month = apr,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27074",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:51 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 December 2022",
}
@Article{Barlow:2023:CCU,
author = "Kayleigh R. Barlow and Gregory S. Tschumper",
title = "Conformational comparison of urea and thiourea near
the {CCSD(T)} complete basis set limit",
journal = j-IJQC,
volume = "123",
number = "8",
pages = "e27075:1--e27075:??",
day = "15",
month = apr,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27075",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:51 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 December 2022",
}
@Article{Zaitsevskii:2023:GRS,
author = "Andr{\'e}i Zaitsevskii and Nikolai S. Mosyagin and
Alexander V. Oleynichenko and Ephraim Eliav",
title = "Generalized relativistic small-core pseudopotentials
accounting for quantum electrodynamic effects:
{Construction} and pilot applications",
journal = j-IJQC,
volume = "123",
number = "8",
pages = "e27077:1--e27077:??",
day = "15",
month = apr,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27077",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:51 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 December 2022",
}
@Article{Dutra:2023:QTG,
author = "Matthew Dutra and Sophya Garashchuk and Alexey V.
Akimov",
title = "The quantum trajectory-guided adaptive {Gaussian}
methodology in the {Libra} software package",
journal = j-IJQC,
volume = "123",
number = "8",
pages = "e27078:1--e27078:??",
day = "15",
month = apr,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27078",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:51 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 December 2022",
}
@Article{Anonymous:2023:E,
author = "Anonymous",
title = "Erratum",
journal = j-IJQC,
volume = "123",
number = "8",
pages = "e27080:1--e27080:??",
day = "15",
month = apr,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27080",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:51 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 December 2022",
}
@Article{Anonymous:2023:IIi,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "123",
number = "9",
pages = "e26934:1--e26934:??",
day = "5",
month = may,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26934",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:52 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 March 2023",
}
@Article{Shabani:2023:MSP,
author = "Mostafa Shabani and Tayebeh Movlarooy and Saeid
Hessami Pilehrood",
title = "Modulating spintronic properties of transition metals
doped {GaN} nanotubes with high {Curie} temperature",
journal = j-IJQC,
volume = "123",
number = "9",
pages = "e27079:1--e27079:??",
day = "5",
month = may,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27079",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:52 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 December 2022",
}
@Article{Xie:2023:SCM,
author = "Rui-fang Xie and Xiao-mei Tang and Hui-ling Shui and
Hai-chuan Qin and Jia-Jia Yang and Lai-cai Li",
title = "Structural characteristics of metal ({Ni}, {Cu}) doped
cobalt phosphide catalysts and mechanism of catalytic
hydrogen evolution of {NH$_3$BH$_3$}",
journal = j-IJQC,
volume = "123",
number = "9",
pages = "e27081:1--e27081:??",
day = "5",
month = may,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27081",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:52 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 December 2022",
}
@Article{Anisimov:2023:RBS,
author = "Aleksei A. Anisimov and Ivan V. Ananyev",
title = "On the relationship between the strength of bonding
between topological atoms and the exchange-correlation
energy",
journal = j-IJQC,
volume = "123",
number = "9",
pages = "e27082:1--e27082:??",
day = "5",
month = may,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27082",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:52 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 December 2022",
}
@Article{Tao:2023:TBW,
author = "Yu Tao and Yunzhi Li and Chen Li",
title = "Is there a better way of representing stationary wave
functions than basis expansion?",
journal = j-IJQC,
volume = "123",
number = "9",
pages = "e27083:1--e27083:??",
day = "5",
month = may,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27083",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:52 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 January 2023",
}
@Article{Muhammed:2023:SDO,
author = "Mufasila Mumthaz Muhammed and Fadi Sibai and Ali J.
Chamkha and Junais Habeeb Mokkath",
title = "Symmetry dependent optical properties of zeolites: a
quantum mechanical study",
journal = j-IJQC,
volume = "123",
number = "9",
pages = "e27084:1--e27084:??",
day = "5",
month = may,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27084",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:52 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 January 2023",
}
@Article{Zhou:2023:RGP,
author = "Zhi Ling Zhou and Ruo Yu Zheng and Li Guang Jiao and
Aihua Liu and Henry E. {Montgomery, Jr.} and Yew Kam
Ho",
title = "Revisiting the generalized pseudospectral method:
{Energy} degeneracies, radial expectation values, and
{Schwarz}-like inequalities of the shell-confined
atom",
journal = j-IJQC,
volume = "123",
number = "9",
pages = "e27085:1--e27085:??",
day = "5",
month = may,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27085",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:52 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 January 2023",
}
@Article{AlSilaykhee:2023:SSO,
author = "Ashraf H. S. AlSilaykhee and Ahmed Al-Yasari and Hasan
F. Alesary",
title = "Substantial second-order nonlinear optical properties
of novel hexamolybdate-julolidine hybrids: a density
functional theory {(DFT)} study",
journal = j-IJQC,
volume = "123",
number = "9",
pages = "e27086:1--e27086:??",
day = "5",
month = may,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27086",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:52 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 January 2023",
}
@Article{Anonymous:2023:IIj,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "123",
number = "10",
pages = "e26935:1--e26935:??",
day = "15",
month = may,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26935",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:52 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 April 2023",
}
@Article{Jiang:2023:BGN,
author = "Shuai Jiang and Yi-Rong Liu and Chun-Yu Wang and Teng
Huang",
title = "Benchmarking general neural network potential {ANI-2x}
on aerosol nucleation molecular clusters",
journal = j-IJQC,
volume = "123",
number = "10",
pages = "e27087:1--e27087:??",
day = "15",
month = may,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27087",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:52 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 January 2023",
}
@Article{Kose:2023:TAM,
author = "Muhammet Erkan K{\"o}se and Esra K{\"o}se",
title = "Thermally activated motion of cold excitons in
conjugated polymers",
journal = j-IJQC,
volume = "123",
number = "10",
pages = "e27088:1--e27088:??",
day = "15",
month = may,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27088",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:52 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 January 2023",
}
@Article{Mecheri:2023:TBL,
author = "Sabri Mecheri and Bachir Zouchoune",
title = "Terminal and bridging ligand effects on {M(I)--M(I)}
multiple bonding: a {DFT} investigation of the
coordination in {(X)[M$_2$ Cl]L$_2$} complexes ({M} =
{Cr}, {Fe}, {L} = {CO}, {PEt$_3$}, {X} = {Cl}, allyl,
{Cp}, and indenyl)",
journal = j-IJQC,
volume = "123",
number = "10",
pages = "e27089:1--e27089:??",
day = "15",
month = may,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27089",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:52 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 January 2023",
}
@Article{Wei:2023:FPS,
author = "Xiang Wei and Zhiguo Chen and Hong Mao and Guangwei
Peng and Baogang Liu and Jiwen Wu",
title = "First-principles study on stability, {Debye}
temperature, mechanical, electronic and magnetic
properties of {Fe$_2$B} compounds",
journal = j-IJQC,
volume = "123",
number = "10",
pages = "e27090:1--e27090:??",
day = "15",
month = may,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27090",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:52 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 January 2023",
}
@Article{Liang:2023:EST,
author = "Xiao-Chong Liang and Yan-Jun Hao and Jun Zhu and
Hua-Zhong Guo",
title = "Effect of strain on the thermoelectric properties of
three-dimensional {PtS$_2$}: a first-principles study",
journal = j-IJQC,
volume = "123",
number = "10",
pages = "e27091:1--e27091:??",
day = "15",
month = may,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27091",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:52 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 February 2023",
}
@Article{Xu:2023:MMS,
author = "Yi-Zhou Xu and Jiu-Chang Huang and Ming-Yue Sui and
Guang-Yan Sun and Chun-Ni Xiao and Yi Peng",
title = "Monomer morphology selection rules for an accurate
design of bulk heterojunction: an updated theoretical
account",
journal = j-IJQC,
volume = "123",
number = "10",
pages = "e27092:1--e27092:??",
day = "15",
month = may,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27092",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:52 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 January 2023",
}
@Article{Li:2023:SDC,
author = "Ru-song Li and Xing Lu and Du-qiang Xin and Xiao-guang
Yao and Zheng Xie",
title = "Site-dependent correlation strength and occupation
number of $ 5 f $ electrons in alpha phase plutonium
metal",
journal = j-IJQC,
volume = "123",
number = "10",
pages = "e27093:1--e27093:??",
day = "15",
month = may,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27093",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:52 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 February 2023",
}
@Article{Liu:2023:SEP,
author = "Tong Liu and Dong Fang and Jie Ma and Qun Chao Fan",
title = "Stability and electronic properties of hydrogenated
{C$_3$B} structure",
journal = j-IJQC,
volume = "123",
number = "10",
pages = "e27094:1--e27094:??",
day = "15",
month = may,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27094",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:52 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 March 2023",
}
@Article{Anonymous:2023:IIk,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "123",
number = "11",
pages = "e26936:1--e26936:??",
day = "5",
month = jun,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26936",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:53 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 April 2023",
}
@Article{Bichelmaier:2023:EEP,
author = "Sebastian Bichelmaier and Jes{\'u}s Carrete and Georg
K. H. Madsen",
title = "Evaluating the efficiency of power-series expansions
as model potentials for finite-temperature atomistic
calculations",
journal = j-IJQC,
volume = "123",
number = "11",
pages = "e27095:1--e27095:??",
day = "5",
month = jun,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27095",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:53 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 February 2023",
}
@Article{Chen:2023:CSA,
author = "Rong Chen and Xiaoling Luo and Guoming Liang",
title = "Computational study of the alcoholysis for
organophosphorus pesticides: the reaction of phoxim
with methanol",
journal = j-IJQC,
volume = "123",
number = "11",
pages = "e27096:1--e27096:??",
day = "5",
month = jun,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27096",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:53 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 January 2023",
}
@Article{Clary:2023:ESL,
author = "Jacob M. Clary and Eric B. Jones and Derek
Vigil-Fowler and Christopher Chang and Peter Graf",
title = "Exploring the scaling limitations of the variational
quantum eigensolver with the bond dissociation of
hydride diatomic molecules",
journal = j-IJQC,
volume = "123",
number = "11",
pages = "e27097:1--e27097:??",
day = "5",
month = jun,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27097",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:53 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 February 2023",
}
@Article{Castro:2023:TNI,
author = "Mar{\'\i}a Eugenia Castro and Maricruz
Rangel-Galv{\'a}n and Eliud Morales D{\'a}vila and
Norma A. Caballero and Francisco J. Melendez",
title = "Theoretical {NMR} and {IR} spectroscopic analyses of
the preferred conformers of the neurotransmitter
anandamide",
journal = j-IJQC,
volume = "123",
number = "11",
pages = "e27098:1--e27098:??",
day = "5",
month = jun,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27098",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:53 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 February 2023",
}
@Article{Xu:2023:HIO,
author = "Shaofeng Xu and Xiaoxia Zhong and Ying Guo and Jianjun
Shi",
title = "Hydroxyl-initiated oxidation processes of
phenylenediamines treated by the atmospheric plasma: a
theoretical study in gas phase",
journal = j-IJQC,
volume = "123",
number = "11",
pages = "e27099:1--e27099:??",
day = "5",
month = jun,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27099",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:53 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 February 2023",
}
@Article{Chakraborty:2023:UEO,
author = "Arup Chakraborty and Bidisa Das and I. Dasgupta",
title = "Unlocking the electronic, optical and transport
properties of semiconductor coupled quantum dots using
first principles methods",
journal = j-IJQC,
volume = "123",
number = "11",
pages = "e27101:1--e27101:??",
day = "5",
month = jun,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27101",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:53 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 February 2023",
}
@Article{Kudratov:2023:RSS,
author = "Sophia A. Kudratov and Martina Kaledin and Alexey L.
Kaledin",
title = "Revisiting the {$N$} ({$ N + 1$})\slash 2-site
$s$-type {Gaussian} charge model for permutationally
invariant polynomial fitting of global molecular tensor
surfaces",
journal = j-IJQC,
volume = "123",
number = "11",
pages = "e27102:1--e27102:??",
day = "5",
month = jun,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27102",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:53 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 February 2023",
}
@Article{Hou:2023:CSN,
author = "Na Hou and Ting-Ting Liu and Xiao-Hui Fang",
title = "A comparative study on nonlinear optical properties of
zinc porphyrins analogs: {Coordination} atoms and group
effects",
journal = j-IJQC,
volume = "123",
number = "11",
pages = "e27104:1--e27104:??",
day = "5",
month = jun,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27104",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:53 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 February 2023",
}
@Article{Anonymous:2023:IIl,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "123",
number = "12",
pages = "e26937:1--e26937:??",
day = "15",
month = jun,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26937",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:53 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 May 2023",
}
@Article{Nikbakhtian:2023:TIW,
author = "Sadegh Nikbakhtian and Tayebeh Movlarooy",
title = "Tuning inter-wall spacing and structural properties of
double-walled gallium arsenide nanotubes",
journal = j-IJQC,
volume = "123",
number = "12",
pages = "e27105:1--e27105:??",
day = "15",
month = jun,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27105",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:53 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 February 2023",
}
@Article{Movahedi:2023:DBT,
author = "Fateme Movahedi and Mohammad Hadi Akhbari",
title = "Degree-based topological indices of the molecular
structure of hyaluronic acid-methotrexate conjugates in
cancer treatment",
journal = j-IJQC,
volume = "123",
number = "12",
pages = "e27106:1--e27106:??",
day = "15",
month = jun,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27106",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:53 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 February 2023",
}
@Article{Bokhan:2023:IPF,
author = "Denis Bokhan and Maria M. Kolchenko and Aleksey S.
Boev and Aleksey K. Fedorov and Dmitrii N. Trubnikov",
title = "Improving the performance of fermionic neural networks
with the {Slater} exponential {{\em Ansatz}}",
journal = j-IJQC,
volume = "123",
number = "12",
pages = "e27107:1--e27107:??",
day = "15",
month = jun,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27107",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:53 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 February 2023",
}
@Article{Redzepovic:2023:PTI,
author = "Izudin Redzepovi{\'c} and Sladana {\Dbar}ordevi{\'c}
and Simon Brezovnik and Niko Tratnik and Petra Zigert
Pletersek and Boris Furtula and Slavko Radenkovi{\'c}",
title = "Partition of topological indices of benzenoid
hydrocarbons into ring contributions",
journal = j-IJQC,
volume = "123",
number = "12",
pages = "e27108:1--e27108:??",
day = "15",
month = jun,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27108",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:53 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 February 2023",
}
@Article{Shanmukha:2023:SIC,
author = "M. C. Shanmukha and A. Usha and K. C. Shilpa and
Muhammad Kamran Siddiqui",
title = "Structural investigation of carbon nanocone through
topological coindices",
journal = j-IJQC,
volume = "123",
number = "12",
pages = "e27109:1--e27109:??",
day = "15",
month = jun,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27109",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:53 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 February 2023",
}
@Article{LeMaitre:2023:GBF,
author = "Phil A. LeMaitre and Russell B. Thompson",
title = "{Gaussian} basis functions for an orbital-free-related
density functional theory of atoms",
journal = j-IJQC,
volume = "123",
number = "12",
pages = "e27111:1--e27111:??",
day = "15",
month = jun,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27111",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:53 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 February 2023",
}
@Article{Anonymous:2023:IIm,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "123",
number = "13",
pages = "e26938:1--e26938:??",
day = "5",
month = jul,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26938",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:54 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2023",
}
@Article{Hakami:2023:STD,
author = "Khalil Hadi Hakami and Ali Ahmad and Muhammad Azeem
and Sadia Husain and Ali N. A. Koam",
title = "A study of two-dimensional coronene fractal structures
with {M}-polynomials",
journal = j-IJQC,
volume = "123",
number = "13",
pages = "e27112:1--e27112:??",
day = "5",
month = jul,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27112",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:54 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 March 2023",
}
@Article{Gao:2023:CSA,
author = "Keli Gao and Hua Hou and Mi Zhang and Wenjun Zhou and
Baoshan Wang",
title = "Computational study of the atmospheric oxidation and
global warming potential of thionyl fluoride",
journal = j-IJQC,
volume = "123",
number = "13",
pages = "e27113:1--e27113:??",
day = "5",
month = jul,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27113",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:54 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 March 2023",
}
@Article{Liu:2023:ACB,
author = "Wei Liu and Wangchao Dong and Yumei Song and Yiheng
Zhao and Panpan Wu and Xin Huang and Kun Wang and
Longjiu Cheng",
title = "Atmospheric chemical behaviors of {(CF$_3$)$_2$CFCN}
by density-functional theory method: the relationship
between electronic structure and atmosphere lifetime",
journal = j-IJQC,
volume = "123",
number = "13",
pages = "e27114:1--e27114:??",
day = "5",
month = jul,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27114",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:54 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 March 2023",
}
@Article{He:2023:ESL,
author = "Jianlin He and Guili Liu and Xinyue Li and Yao Wang
and Guoying Zhang",
title = "Effects of strain and {Li} adsorption on the
electronic structure and optical properties of
arsenene",
journal = j-IJQC,
volume = "123",
number = "13",
pages = "e27115:1--e27115:??",
day = "5",
month = jul,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27115",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:54 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 March 2023",
}
@Article{Liu:2023:SDT,
author = "Xiaoting Liu and Ji-Long Zhang",
title = "In silico design of two-photon fluorescent probes for
detecting nitric oxide",
journal = j-IJQC,
volume = "123",
number = "13",
pages = "e27116:1--e27116:??",
day = "5",
month = jul,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27116",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:54 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 March 2023",
}
@Article{Sun:2023:IMH,
author = "Yi Sun and Yuanyuan Duan and Xiaoyan Li and Xiaokang
Xu and Xiaojing Yao and Siyuan Liu and Huabing Yin and
Bing Wang and Yongjun Liu and Xiuyun Zhang",
title = "Intrinsic magnetism with high critical temperatures
and piezoelectricity in {2D} transition metal
tetraborides",
journal = j-IJQC,
volume = "123",
number = "13",
pages = "e27117:1--e27117:??",
day = "5",
month = jul,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27117",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:54 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "06 March 2023",
}
@Article{Anonymous:2023:IIn,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "123",
number = "14",
pages = "e26939:1--e26939:??",
day = "15",
month = jul,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26939",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:54 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 June 2023",
}
@Article{Li:2023:EZD,
author = "Bo Li and Ancang Yang and Mingjun Peng and Yonghua
Duan",
title = "Exploring {Zn} doped $ \eta '$-{Cu$_6$Sn$_5$}:
Structural stability, fracture toughness and thermal
conductivity",
journal = j-IJQC,
volume = "123",
number = "14",
pages = "e27118:1--e27118:??",
day = "15",
month = jul,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27118",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:54 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 March 2023",
}
@Article{Garcia:2023:SMD,
author = "Javier Garcia and Ofelia B. O{\~n}a and Alicia Torre
and Luis Lain and Diego R. Alcoba and Gustavo E.
Massaccesi",
title = "Studies of molecular dissociation by means of
restricted and unrestricted treatments within the
doubly occupied configuration interaction framework",
journal = j-IJQC,
volume = "123",
number = "14",
pages = "e27119:1--e27119:??",
day = "15",
month = jul,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27119",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:54 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 March 2023",
}
@Article{Cai:2023:EBA,
author = "Juan Cai and Rongwei Shi",
title = "Exploration of the binding of antifungal drugs to
human {P450 2C9} based on docking and molecular
dynamics simulation",
journal = j-IJQC,
volume = "123",
number = "14",
pages = "e27121:1--e27121:??",
day = "15",
month = jul,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27121",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:54 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 March 2023",
}
@Article{Kwon:2023:ABS,
author = "Hyuk-Yong Kwon and Gregory M. Curtin and Zachary
Morrow and C. T. Kelley and Elena Jakubikova",
title = "Adaptive basis sets for practical quantum computing",
journal = j-IJQC,
volume = "123",
number = "14",
pages = "e27123:1--e27123:??",
day = "15",
month = jul,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27123",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:54 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 April 2023",
}
@Article{Munawar:2023:SEM,
author = "Hafiza Benish Munawar and Abid Hussain and Soumaya
Gouadria and Shahzadi Noreen and Nazia Bibi and Amna
Tariq and Muhammad Bilal Tahir and Jalil Ur Rehman and
Saira Arshad and H. Elhosiny Ali",
title = "Structural, electronic, magnetic, and optical
properties of {MFe$_2$O$_4$} ({M} = {Ni}, {Fe}, {Co})
spinel ferrites: a density functional theory study",
journal = j-IJQC,
volume = "123",
number = "14",
pages = "e27124:1--e27124:??",
day = "15",
month = jul,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27124",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:54 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 March 2023",
}
@Article{Masliy:2023:STP,
author = "A. N. Masliy and T. N. Grishaeva and A. M. Kuznetsov",
title = "Structure and thermodynamic properties of adducts
based on cucurbit[6]uril and {Fe(III)\slash Fe(II)}
aqua complexes: a {DFT} examination",
journal = j-IJQC,
volume = "123",
number = "14",
pages = "e27125:1--e27125:??",
day = "15",
month = jul,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27125",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:54 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 March 2023",
}
@Article{Anonymous:2023:IIo,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "123",
number = "15",
pages = "e26940:1--e26940:??",
day = "5",
month = aug,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26940",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:55 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 June 2023",
}
@Article{Xiang:2023:PAP,
author = "Xin Xiang and Jingwen Ba and Lang Liu",
title = "Proton absorption and penetration behaviors in
{Pt}-supported graphene",
journal = j-IJQC,
volume = "123",
number = "15",
pages = "e27126:1--e27126:??",
day = "5",
month = aug,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27126",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:55 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 March 2023",
}
@Article{Qasim:2023:TIE,
author = "Muhammad Qasim and Hani Shaker and Mian Muhammad
Zobair",
title = "Topological indices and entropy of twisted
cylinder-nonorientable hexagonal {Mobius} strip",
journal = j-IJQC,
volume = "123",
number = "15",
pages = "e27127:1--e27127:??",
day = "5",
month = aug,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27127",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:55 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 April 2023",
}
@Article{Yu:2023:GEM,
author = "Tao Yu and Yitao Si and Jiancheng Zhou",
title = "General expressions of molecular multicenter integrals
for {Slater}-type orbitals",
journal = j-IJQC,
volume = "123",
number = "15",
pages = "e27128:1--e27128:??",
day = "5",
month = aug,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27128",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:55 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 April 2023",
}
@Article{Sanchez-Marquez:2023:LRD,
author = "Jes{\'u}s S{\'a}nchez-M{\'a}rquez and Himangshu Mondal
and Shanti Gopal Patra and Alejandro Morales-Bayuelo
and Pratim Kumar Chattaraj",
title = "Local reactivity descriptors of the important atoms in
chelotropic reactions provide insight into their global
variants along the reaction path",
journal = j-IJQC,
volume = "123",
number = "15",
pages = "e27129:1--e27129:??",
day = "5",
month = aug,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27129",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:55 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 March 2023",
}
@Article{Chen:2023:FPS,
author = "Zhiwei Chen and Qiuyu Zhao and Yuhong Chen and Jialin
Sun and Meiling Zhang and Cuicui Sang and Cairong
Zhang",
title = "First-principles study on the {CH$_4$} adsorption
performance of {Mn}-modified {N}-doped graphdiyne",
journal = j-IJQC,
volume = "123",
number = "15",
pages = "e27130:1--e27130:??",
day = "5",
month = aug,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27130",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:55 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 April 2023",
}
@Article{Hui:2023:PAP,
author = "Zhi-hao Hui and Muhammad Naeem and Abdul Rauf and
Adnan Aslam",
title = "Predictive ability of physicochemical properties of
antiemetic drugs using degree-based entropies",
journal = j-IJQC,
volume = "123",
number = "15",
pages = "e27131:1--e27131:??",
day = "5",
month = aug,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27131",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:55 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 April 2023",
}
@Article{Anonymous:2023:IIp,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "123",
number = "16",
pages = "e26941:1--e26941:??",
day = "15",
month = aug,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26941",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:55 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 July 2023",
}
@Article{Tang:2023:RMB,
author = "Leilei Tang and Shunping Shi and Yong Song and
Zhanjiang Duan and Jing Jiang and Kai Diao and Jiabao
Hu and Deliang Chen",
title = "Reaction mechanism between {Ge$_n$} ($n$ = 2--5)
clusters and single water molecule based on density
functional theory",
journal = j-IJQC,
volume = "123",
number = "16",
pages = "e27132:1--e27132:??",
day = "15",
month = aug,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27132",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:55 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 April 2023",
}
@Article{Mubarak:2023:OAC,
author = "A. A. Mubarak and Saad Tariq",
title = "The optoelectronic application of {CsSnI$_3$} upon
substitution with {Pb}: a {DFT} approach",
journal = j-IJQC,
volume = "123",
number = "16",
pages = "e27133:1--e27133:??",
day = "15",
month = aug,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27133",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:55 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 April 2023",
}
@Article{Meelua:2023:MRO,
author = "Wijitra Meelua and Tanchanok Wanjai and Tatiya
Chokbunpiam and Jitrayut Jitonnom",
title = "Mechanism of ring-opening polymerization of
$l$-lactide by lanthanide aryloxide: a theoretical
study on the effect of the aryloxide ligands on the
process",
journal = j-IJQC,
volume = "123",
number = "16",
pages = "e27134:1--e27134:??",
day = "15",
month = aug,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27134",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:55 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 April 2023",
}
@Article{Yin:2023:TSE,
author = "She-Hui Yin and Xing-Hao Cui and Xiao-Hong Li and
Shi-Jie Wang and Rui-Zhou Zhang and Hong-Ling Cui and
Hai-Tao Yan",
title = "Theoretical study on the electronic properties and
quantum capacitance of {Zr$_2$CO$_2$} {MXene} with
atomic swap",
journal = j-IJQC,
volume = "123",
number = "16",
pages = "e27135:1--e27135:??",
day = "15",
month = aug,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27135",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:55 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 April 2023",
}
@Article{Arockiaraj:2023:LVC,
author = "Micheal Arockiaraj and A. Berin Greeni and Ar. Abul
Kalaam",
title = "Linear versus cubic regression models for analyzing
generalized reverse degree based topological indices of
certain latest corona treatment drug molecules",
journal = j-IJQC,
volume = "123",
number = "16",
pages = "e27136:1--e27136:??",
day = "15",
month = aug,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27136",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:55 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 April 2023",
}
@Article{Shang:2023:TSI,
author = "Fangjian Shang and Ting Wang and Hua Xue and Yinhua
Ma",
title = "Theoretical study on initial decomposition paths of
several [5,6,5]-tricyclic, [5,7,5]-tricyclic and
[5,8,5]-tricyclic heterocyclic energetic materials
based on fused ring",
journal = j-IJQC,
volume = "123",
number = "16",
pages = "e27137:1--e27137:??",
day = "15",
month = aug,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27137",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:55 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 April 2023",
}
@Article{Guha:2023:OEF,
author = "Ankur K. Guha",
title = "Oriented electric field stabilized beryllium dimer",
journal = j-IJQC,
volume = "123",
number = "16",
pages = "e27138:1--e27138:??",
day = "15",
month = aug,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27138",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:55 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 May 2023",
}
@Article{Khademi:2023:IEH,
author = "Tahmineh Khademi and Tayebeh Movlarooy",
title = "Investigating the effect of halogens on the electronic
and optical properties of lead-free double halide
perovskites based on {Cu--Bi}",
journal = j-IJQC,
volume = "123",
number = "16",
pages = "e27139:1--e27139:??",
day = "15",
month = aug,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27139",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:55 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2023",
}
@Article{Anonymous:2023:IIq,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "123",
number = "17",
pages = "e26942:1--e26942:??",
day = "5",
month = sep,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26942",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:56 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 July 2023",
}
@Article{Wu:2023:APB,
author = "Feihong Wu and Xian Tang and Guodong Cheng and Jie Tan
and Yang Zhang and Nan Zhou and Jinting Liang",
title = "Adsorption properties of black phosphorene for
actinides {U}, {Th}, and {Pu}: a first-principles
study",
journal = j-IJQC,
volume = "123",
number = "17",
pages = "e27140:1--e27140:??",
day = "5",
month = sep,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27140",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:56 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 May 2023",
}
@Article{Shabani:2023:DSE,
author = "Mostafa Shabani and Tayebeh Movlarooy and Saeid
Hessami Pilehrood",
title = "{DFT} study of electronic and structural properties of
single-walled gallium nitride nanotubes",
journal = j-IJQC,
volume = "123",
number = "17",
pages = "e27141:1--e27141:??",
day = "5",
month = sep,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27141",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:56 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 May 2023",
}
@Article{Luo:2023:MSC,
author = "Shuchang Luo and Ting Tu and Zhuo Chen and Yong Zhong
and Jun Xu and Shaolei Lu and Xiaoyuan Sun",
title = "Magneto-structural correlations of oximato-bridged
dinuclear copper({II}) complex: a theoretical
perspective",
journal = j-IJQC,
volume = "123",
number = "17",
pages = "e27142:1--e27142:??",
day = "5",
month = sep,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27142",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:56 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2023",
}
@Article{Cao:2023:ORA,
author = "Da Cao and Pengcheng Shen and Hui Liu and Jice Li and
Zhizhao Zhang and Ying Li",
title = "Oxygen reduction activity of sulfur-functionalized
{Ti$_3$C$_2$S$_2$} supported single-atom catalysts by
first-principles calculations",
journal = j-IJQC,
volume = "123",
number = "17",
pages = "e27143:1--e27143:??",
day = "5",
month = sep,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27143",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:56 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 May 2023",
}
@Article{Qayyum:2023:ORP,
author = "A. Qayyum and K. Farooq and Hazrat Ali and H. M. Noor
ul Huda Khan Asghar and Zaheer Abbas Gilani",
title = "Optical response of position dependent hybrid
optomechanical system",
journal = j-IJQC,
volume = "123",
number = "17",
pages = "e27144:1--e27144:??",
day = "5",
month = sep,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27144",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:56 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 May 2023",
}
@Article{Zhang:2023:TSR,
author = "Hui Zhang and Wei Han and Xia Du and Yan Shang and
Yang Du and Shuqi Dong and Hongda Yang and Xuan Wang
and Qingguo Chen and Zesheng Li",
title = "Theoretical study on the reaction mechanism of a new
{XLPE} insulation material without cross-linking
byproducts: an alternative to peroxide cross-linking",
journal = j-IJQC,
volume = "123",
number = "17",
pages = "e27145:1--e27145:??",
day = "5",
month = sep,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27145",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:56 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 May 2023",
}
@Article{Hui:2023:QTA,
author = "Zhi-hao Hui and Abdul Rauf and Muhammad Naeem and
Adnan Aslam and Areesha Vania Saleem",
title = "Quality testing analysis of {Ve}-degree based
entropies by using benzene derivatives",
journal = j-IJQC,
volume = "123",
number = "17",
pages = "e27146:1--e27146:??",
day = "5",
month = sep,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27146",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:56 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 May 2023",
}
@Article{Zhang:2023:MKS,
author = "Mi Zhang and Yafeng Tian and Hua Hou and Baoshan
Wang",
title = "Mechanistic and kinetic study of the oxidation of
trifluoroacetonitrile by hydroxyl and oxygen",
journal = j-IJQC,
volume = "123",
number = "17",
pages = "e27147:1--e27147:??",
day = "5",
month = sep,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27147",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:56 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 May 2023",
}
@Article{Anonymous:2023:IIr,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "123",
number = "18",
pages = "e26943:1--e26943:??",
day = "15",
month = sep,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26943",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:56 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 August 2023",
}
@Article{Morales-Pumarino:2023:EDR,
author = "Daniela Morales-Pumarino and Jos{\'e} E.
Barquera-Lozada",
title = "Electron density and its reduced density gradient in
the study of $ \pi $--$ \pi $ interactions",
journal = j-IJQC,
volume = "123",
number = "18",
pages = "e27051:1--e27051:??",
day = "15",
month = sep,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27051",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:56 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 November 2022",
}
@Article{Piedras:2023:CDF,
author = "Alejandro Piedras and Javier Carmona-Esp{\'\i}ndola
and Rub{\'e}n Arroyo and Jos{\'e} L. G{\'a}zquez",
title = "A conceptual density functional theory approach to
substituent effects in fluorescence processes: the case
of naphthalimide derivatives",
journal = j-IJQC,
volume = "123",
number = "18",
pages = "e27076:1--e27076:??",
day = "15",
month = sep,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27076",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:56 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 December 2022",
}
@Article{Pindolia:2023:POH,
author = "Grishma Pindolia and Satyam Shinde and Prafulla K.
Jha",
title = "{P3CPenT} as an organic hole transport layer for
perovskite solar cells",
journal = j-IJQC,
volume = "123",
number = "18",
pages = "e27149:1--e27149:??",
day = "15",
month = sep,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27149",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:56 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 May 2023",
}
@Article{Mukhopadhyaya:2023:PSS,
author = "Aritra Mukhopadhyaya and Munish Sharma and Peter M.
Oppeneer and Md. Ehesan Ali",
title = "Probing the spin states of tetra-coordinated
iron({II}) porphyrins by their vibrational and pre
{K}-edge {X}-ray absorption spectra",
journal = j-IJQC,
volume = "123",
number = "18",
pages = "e27174:1--e27174:??",
day = "15",
month = sep,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27174",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:56 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 June 2023",
}
@Article{Yang:2023:OMH,
author = "Zhangzhang Yang and Guiling He and Qinqin Wei and Jia
Fu and Qunchao Fan and Feng Xie and Yi Zhang and Jie
Ma",
title = "Obtaining the molar heat capacities and entropies of
and by combining density functional theory and machine
learning algorithm",
journal = j-IJQC,
volume = "123",
number = "18",
pages = "e27175:1--e27175:??",
day = "15",
month = sep,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27175",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:56 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 June 2023",
}
@Article{Reinholdt:2023:AGG,
author = "Peter Reinholdt and Willem {Van den Heuvel} and Jacob
Kongsted",
title = "Analytic geometric gradients for the polarizable
density embedding model",
journal = j-IJQC,
volume = "123",
number = "18",
pages = "e27177:1--e27177:??",
day = "15",
month = sep,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27177",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:56 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 June 2023",
}
@Article{Zainuri:2023:EDI,
author = "Dian Alwani Zainuri and Mundzir Abdullah and Mohamad
Aizat Abu Bakar and Suhana Arshad and Ibrahim Abdul
Razak",
title = "An experimental and {DFT} investigations of fused ring
anthracenyl chalcones with effective modification in
acceptor moiety: {Nonlinear} optical and optical
limiting response",
journal = j-IJQC,
volume = "123",
number = "18",
pages = "e27178:1--e27178:??",
day = "15",
month = sep,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27178",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:56 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 June 2023",
}
@Article{Fatima:2023:FPQ,
author = "Kisa Fatima and Zeesham Abbas and Fabeya Butt and
Komal Butt and Sajjad Hussain and Ahsan Ali and Shabbir
Muhammad and H. Algarni and Abdullah G. Al-Sehemi",
title = "First-principles quantum analysis of promising double
perovskites {Z$_2$SiF$_6$} ({Z} = {K}, {Li}, {Na},
{Rb}) as prospective light harvesting materials:
{Optoelectronic}, structural and thermodynamic
properties",
journal = j-IJQC,
volume = "123",
number = "18",
pages = "e27179:1--e27179:??",
day = "15",
month = sep,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27179",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:56 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 June 2023",
}
@Article{Feng:2023:IEF,
author = "Xinxin Feng and Alireza Azizi and Tianlv Xu and
Wenjing Yu and Xiaopeng Mi and Hui Lu and Herbert
Fr{\"u}chtl and Tanja van Mourik and Steven R. Kirk and
Samantha Jenkins",
title = "Influence of an electric-field on the topological
stability of the neutral lithium dimer",
journal = j-IJQC,
volume = "123",
number = "18",
pages = "e27180:1--e27180:??",
day = "15",
month = sep,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27180",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:56 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 June 2023",
}
@Article{Sood:2023:TQS,
author = "Vaishali Sood and Rishi Pal Chauhan",
title = "Towards quantum state preparation with materials
science: an analytical review",
journal = j-IJQC,
volume = "123",
number = "18",
pages = "e27148:1--e27148:??",
day = "15",
month = sep,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27148",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:56 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 May 2023",
}
@Article{Anonymous:2023:IIs,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "123",
number = "19",
pages = "e26944:1--e26944:??",
day = "5",
month = oct,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26944",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:57 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 August 2023",
}
@Article{Alenaizan:2023:BSC,
author = "Asem Alenaizan",
title = "Basis set customization for modeling noncovalent
interactions",
journal = j-IJQC,
volume = "123",
number = "19",
pages = "e27183:1--e27183:??",
day = "5",
month = oct,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27183",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:57 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 June 2023",
}
@Article{Li:2023:SSI,
author = "Zengyuan Li and Shunyan Ning and Qi Chen and Yilai
Zhong and Haoran Dong and Kun Wu and Zhe Su and Wentao
Wang and Ye Zhang and Toyohisa Fujita and Yuezhou Wei",
title = "Selective separation of {Am(III)\slash Eu(III)} by
effectively adjusting the aliphatic ring in
bis-1,2,4-triazine ligands: a theoretical study",
journal = j-IJQC,
volume = "123",
number = "19",
pages = "e27184:1--e27184:??",
day = "5",
month = oct,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27184",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:57 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 June 2023",
}
@Article{Semenov:2023:STE,
author = "Sergey G. Semenov and Marina E. Bedrina and Tatiana A.
Andreeva and Anatoly V. Titov",
title = "Spin-tautomery of endohedral {Y@C$_{60}$} complex",
journal = j-IJQC,
volume = "123",
number = "19",
pages = "e27185:1--e27185:??",
day = "5",
month = oct,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27185",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:57 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 June 2023",
}
@Article{Sone:2023:QCK,
author = "Tatsuya Sone and Yuta Miyazaki and Yasuyuki Sakai",
title = "A quantum chemical and kinetics study on the
unimolecular reactions of fuel radicals formed during
the oxidation of $n$-propylamine",
journal = j-IJQC,
volume = "123",
number = "19",
pages = "e27186:1--e27186:??",
day = "5",
month = oct,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27186",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:57 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 June 2023",
}
@Article{Sarcinella:2023:GEY,
author = "Fulvio Sarcinella and Szymon 'Smiga and Fabio {Della
Sala} and Eduardo Fabiano",
title = "{Gaussian} expansion of {Yukawa} non-local kinetic
energy functionals: {Application} to metal clusters",
journal = j-IJQC,
volume = "123",
number = "19",
pages = "e27188:1--e27188:??",
day = "5",
month = oct,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27188",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:57 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 June 2023",
}
@Article{Roumili:2023:PCP,
author = "M. A. Roumili and S. Mahtout and K. Baddari and M.
Lasmi and F. Rabilloud",
title = "Phosphorus, cobalt-phosphorus, and nickel-phosphorus
clusters: {Growth} behavior, electronic, and magnetic
properties",
journal = j-IJQC,
volume = "123",
number = "19",
pages = "e27189:1--e27189:??",
day = "5",
month = oct,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27189",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:57 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "03 July 2023",
}
@Article{Mahdi:2023:BTI,
author = "Wedyan H. Mahdi and Ahmed S. Faihan and Hayfa M.
Jirjes and Adibah M. Al-Mutairi and Amal M. A. Alshehri
and Sarah A. Alotaibi and Abdulrahman M. Saleh and
Mohammad R. Hatshan and Ahmed S. M. Al-Janabi and
Mufsir Kuniyil and Baji Shaik and Syed Farooq Adil",
title = "Biological and theoretical investigation of
cyclohexylamine dithiocarbamate metal {(II)}
complexes",
journal = j-IJQC,
volume = "123",
number = "19",
pages = "e27191:1--e27191:??",
day = "5",
month = oct,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27191",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:57 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 July 2023",
}
@Article{Nanni:2023:DRC,
author = "Luca Nanni",
title = "A discussion on the relativistic corrections of the
electronic structures of multi-electron atoms",
journal = j-IJQC,
volume = "123",
number = "19",
pages = "e27182:1--e27182:??",
day = "5",
month = oct,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27182",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:57 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 July 2023",
}
@Article{Anonymous:2023:IIt,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "123",
number = "20",
pages = "e26945:1--e26945:??",
day = "15",
month = oct,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26945",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:58 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 September 2023",
}
@Article{Aamer:2023:IPO,
author = "Muhammad Aamer and Sikander Azam and Muhammad Usman
Javed and R. Neffati and Mongi Amami and W. Khan",
title = "Ab initio prediction of optoelectronic and
thermoelectric behavior of {Eu}-doped {Zn$_2$SnO$_4$}
using {GGA} + {U} functional: a study for
optoelectronic devices",
journal = j-IJQC,
volume = "123",
number = "20",
pages = "e27181:1--e27181:??",
day = "15",
month = oct,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27181",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:58 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 August 2023",
}
@Article{Du:2023:FRR,
author = "Xia Du and Tingyu Yao and Hui Zhang and Yan Shang and
Liquan Jing and Jinguang Hu",
title = "Further revealing reaction mechanism on the oxidative
behavior of 5-hydroxymethylfurfural",
journal = j-IJQC,
volume = "123",
number = "20",
pages = "e27187:1--e27187:??",
day = "15",
month = oct,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27187",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:58 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 July 2023",
}
@Article{Renai:2023:CDB,
author = "P. Noah Antony Daniel Renai and S. Roy",
title = "On computation of degree based entropy measures for
terpyridine complex nanosheet",
journal = j-IJQC,
volume = "123",
number = "20",
pages = "e27190:1--e27190:??",
day = "15",
month = oct,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27190",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:58 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 July 2023",
}
@Article{Khan:2023:CSD,
author = "Suliman Khan",
title = "Comparative study of domination parameters with the
-electronic energy of benzenoid hydrocarbons",
journal = j-IJQC,
volume = "123",
number = "20",
pages = "e27192:1--e27192:??",
day = "15",
month = oct,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27192",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:58 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 July 2023",
}
@Article{Qin:2023:RCH,
author = "Dan Qin and Lu Dong and Xue Jiang and Lijun Yang",
title = "Regioselectivity of {C--H} activation in cytochrome
{P450}-catalyzed intramolecular cyclization of
alkylamine compounds",
journal = j-IJQC,
volume = "123",
number = "20",
pages = "e27193:1--e27193:??",
day = "15",
month = oct,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27193",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:58 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "04 July 2023",
}
@Article{Ramasanoff:2023:TSC,
author = "Ruslan R. Ramasanoff",
title = "Thermodynamic stability of cytosine tetramers mediated
by partially reduced silver trimers: {{QM\slash} MM}
free energy analysis",
journal = j-IJQC,
volume = "123",
number = "20",
pages = "e27195:1--e27195:??",
day = "15",
month = oct,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27195",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:58 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "05 July 2023",
}
@Article{Rahimi:2023:HEH,
author = "Rezvan Rahimi and Mohammad Solimannejad",
title = "Highly efficient {H$_2$S} capture using pentagonal
{B$_2$C} monolayer: a periodic {DFT} study",
journal = j-IJQC,
volume = "123",
number = "20",
pages = "e27196:1--e27196:??",
day = "15",
month = oct,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27196",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:58 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 July 2023",
}
@Article{He:2023:ESM,
author = "Jianlin He and Guili Liu and Chunwei Zhang and Guoying
Zhang",
title = "Electronic structure and magnetic properties of noble
metal ({Rh}, {Ru}, {Pd}, {Ag}) adsorbed
vacancy-defective arsenene: a first-principles study",
journal = j-IJQC,
volume = "123",
number = "20",
pages = "e27197:1--e27197:??",
day = "15",
month = oct,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27197",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:58 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 July 2023",
}
@Article{Chang:2023:CTD,
author = "Zhenxiang Chang and Rourou Yu and Shukai Li and
Yueying Guo and Zhaoyang Tan and Xiao Zhang and
Jiexiang Liu",
title = "A comparative on the thermal decomposition and
fire-extinguishing performance of {C$_5$F$_8$} and
{C$_5$F$_7$Cl}",
journal = j-IJQC,
volume = "123",
number = "20",
pages = "e27198:1--e27198:??",
day = "15",
month = oct,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27198",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:58 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 July 2023",
}
@Article{Xavier:2023:SEV,
author = "F. George D. Xavier",
title = "A simultaneous {Eigen} valued expression to model the
three coupled electronic states with triply and doubly
degenerate seams together {I}",
journal = j-IJQC,
volume = "123",
number = "20",
pages = "e27199:1--e27199:??",
day = "15",
month = oct,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27199",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:58 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 August 2023",
}
@Article{Anonymous:2023:IIu,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "123",
number = "21",
pages = "e26946:1--e26946:??",
day = "5",
month = nov,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26946",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:58 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 September 2023",
}
@Article{Morales-Bayuelo:2023:PSU,
author = "Alejandro Morales-Bayuelo",
title = "Philicity scales using molecular quantum similarity
and chemical reactivity indices within density
functional theory",
journal = j-IJQC,
volume = "123",
number = "21",
pages = "e27200:1--e27200:??",
day = "5",
month = nov,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27200",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:58 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 August 2023",
}
@Article{Kozlova:2023:DMS,
author = "Svetlana G. Kozlova and Sergey A. Petrov and Alexsei
Ya. Tikhonov and Lyudmila G. Lavrenova",
title = "A {DFT} and {M{\"o}ssbauer} spectroscopy investigation
of spin-crossover iron({II}) complexes with
{2,6-bis(1H-imidazol-2-yl)pyridines}",
journal = j-IJQC,
volume = "123",
number = "21",
pages = "e27201:1--e27201:??",
day = "5",
month = nov,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27201",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:58 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 August 2023",
}
@Article{Zhang:2023:MPI,
author = "Yuan Zhang and Yong-Qing Qiu and Yuan-Yuan Zhao and
Xiao-Shu Lv and Shang-Qi Li and Chang-Wei An",
title = "Multinuclear {Pd(II)} oligomeric nanohoop complexes
with 2,2'-bipyridyl-embedded cycloparaphenylenes
ligands exhibiting ultrahigh third-order nonlinear
optical performance",
journal = j-IJQC,
volume = "123",
number = "21",
pages = "e27202:1--e27202:??",
day = "5",
month = nov,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27202",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:58 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 August 2023",
}
@Article{Iyakutti:2023:CSV,
author = "Kombiah Iyakutti and V. J. Surya and Iyakutti Lakshmi
and R. Rajeswarapalanichamy and Y. Kawazoe",
title = "Computational study of van der {Waals} interaction at
the sub-nanometer scale and its influence on the
molecular behavior under confinement conditions in
graphene-{2D} {h-BN} heterostructure",
journal = j-IJQC,
volume = "123",
number = "21",
pages = "e27205:1--e27205:??",
day = "5",
month = nov,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27205",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:58 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 August 2023",
}
@Article{Liu:2023:IGL,
author = "Jing-Ru Liu and Dong Die and Xiao-Yu Kuang",
title = "Insights into the growth law, electronic properties
and spectra of ($n$ = 3--18; $ \lambda = 0, \pm 1$)
clusters",
journal = j-IJQC,
volume = "123",
number = "21",
pages = "e27206:1--e27206:??",
day = "5",
month = nov,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27206",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:58 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 August 2023",
}
@Article{Ishfaq:2023:TIE,
author = "Faiza Ishfaq and Muhammad Faisal Nadeem and Zeinhom M.
El-Bahy",
title = "On topological indices and entropies of diamond
structure",
journal = j-IJQC,
volume = "123",
number = "21",
pages = "e27207:1--e27207:??",
day = "5",
month = nov,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27207",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:58 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 August 2023",
}
@Article{Ungordu:2023:OLE,
author = "Ayhan {\"U}ng{\"o}rd{\"u}",
title = "Organic light-emitting diode behaviors of some
synthesized {platinum(II)-based} complexes",
journal = j-IJQC,
volume = "123",
number = "21",
pages = "e27208:1--e27208:??",
day = "5",
month = nov,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27208",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:58 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 August 2023",
}
@Article{Sohail:2023:MEO,
author = "Amir Sohail and Raz Muhammad and Amir Khesro and
Hamoud H. Somaily and Muhammad Shafiullah and Saeed {Ul
Haq} and Amel Laref and Muhammad Faizan and Kaixin Song
and Dawei Wang",
title = "Mechanical, electronic, and optoelectronic properties
of {{\it RE}$^{3+}$} {MoN$_3$} ({{\it RE}}$^3 + $ =
{La}, {Ce}, {Nd}, {Pr}, {Sm}) perovskites",
journal = j-IJQC,
volume = "123",
number = "21",
pages = "e27209:1--e27209:??",
day = "5",
month = nov,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27209",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:58 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 August 2023",
}
@Article{Li:2023:MCA,
author = "Ru-song Li and Yu-song He and Jin-tao Wang and
Zhi-yong Liu and Yuan-ming Wang and Ze-lin Cao and
Zheng Xie",
title = "Mixed $ 5 f $ configuration in americium trichloride:
Dynamical mean-field theory combined with density
functional theory study",
journal = j-IJQC,
volume = "123",
number = "21",
pages = "e27213:1--e27213:??",
day = "5",
month = nov,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27213",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:58 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 August 2023",
}
@Article{Cholasseri:2023:EGE,
author = "Rinsha Cholasseri and Pattiyil Parameswaran",
title = "Effect of geometrical and electronic alteration on the
$ n \to \pi * $ vertical excitation energy and
thermodynamic stability of locked azobenzene {(LAB)}
with protein confinement",
journal = j-IJQC,
volume = "123",
number = "21",
pages = "e27215:1--e27215:??",
day = "5",
month = nov,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27215",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:58 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 August 2023",
}
@Article{Anonymous:2023:IIv,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "123",
number = "22",
pages = "e26947:1--e26947:??",
day = "15",
month = nov,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26947",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:59 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 October 2023",
}
@Article{Khalili:2023:DAC,
author = "Behzad Khalili and Mehdi Sheykhan and Marziye Ali Jan
Pour and Khatereh Ghauri",
title = "Does alkyl chain unsaturation affect tunability of the
aryl alkyl imidazolium-based ion pairs?",
journal = j-IJQC,
volume = "123",
number = "22",
pages = "e27203:1--e27203:??",
day = "15",
month = nov,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27203",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:59 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 August 2023",
}
@Article{Ltayef:2023:MPP,
author = "M. Ltayef and M. Mbarek and M. M. Almoneef and K.
Alimi",
title = "Modeling of the photophysical and photovoltaic
properties of an active layer based on the organic
composite
poly(2-methoxy-5-(2-ethyl-hexyloxy)-1,4-phenylene-vinylene)
({MEH-PPV})-poly(3-hexylthiophene) ({P3HT}):
(6,6)-phenyl {C61} butyric acid methyl ester {(PCBM)}",
journal = j-IJQC,
volume = "123",
number = "22",
pages = "e27204:1--e27204:??",
day = "15",
month = nov,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27204",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:59 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "07 September 2023",
}
@Article{Kalaimathi:2023:TIM,
author = "M. Kalaimathi and B. J. Balamurugan",
title = "Topological indices of molecular graphs of monkeypox
drugs for {QSPR} analysis to predict physicochemical
and {ADMET} properties",
journal = j-IJQC,
volume = "123",
number = "22",
pages = "e27210:1--e27210:??",
day = "15",
month = nov,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27210",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:59 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 August 2023",
}
@Article{Parveen:2023:QAT,
author = "S. Thilsath Parveen and B. J. Balamurugan",
title = "{QSPR} analysis through graph models for predicting
{ADMET} properties of antifungal drugs to treat fungal
diseases",
journal = j-IJQC,
volume = "123",
number = "22",
pages = "e27211:1--e27211:??",
day = "15",
month = nov,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27211",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:59 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 August 2023",
}
@Article{Sah:2023:CCE,
author = "Mantu Kumar Sah and Soumya Mukherjee and Koushik
Naskar and Saikat Hazra and Satrajit Adhikari",
title = "Curl condition: {Existence} of sub-{Hilbert} space for
molecular species or chemical processes",
journal = j-IJQC,
volume = "123",
number = "22",
pages = "e27212:1--e27212:??",
day = "15",
month = nov,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27212",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:59 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 August 2023",
}
@Article{Purgel:2023:FPD,
author = "Mih{\'a}ly Purgel and Jan Heinrich Schuur",
title = "First principle determination of stability constants
of metal complexes by cellmetry method",
journal = j-IJQC,
volume = "123",
number = "22",
pages = "e27214:1--e27214:??",
day = "15",
month = nov,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27214",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:59 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "01 September 2023",
}
@Article{Khalil:2023:DBS,
author = "R. M. Arif Khalil and Muhammad Iqbal Hussain and
Bushra Karim and Hind Albalawi and Khaild I. Hussein
and Fayyaz Hussain",
title = "{DFT-based} systematic study on the structural,
optoelectronic, thermodynamic, vibrational, and
mechanical behavior of {Ruddlesden Popper} perovskites
{Sr$_2$XO$_4$} ({X} = {Zr}, {Hf}) for optoelectronic
applications",
journal = j-IJQC,
volume = "123",
number = "22",
pages = "e27216:1--e27216:??",
day = "15",
month = nov,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27216",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:59 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 August 2023",
}
@Article{Li:2023:TES,
author = "Shukai Li and Xiao Zhang and Xueqing Li and Rourou Yu
and ZhenXiang Chang and Zhao Yang and Zhaoyang Tan and
Xingyu Wang and Jianfeng Li",
title = "Theoretical and experimental studies on the thermal
decomposition and fire-extinguishing performance of
1,1,2,3,3,3-hexafluoro-1-propene ({R1216})",
journal = j-IJQC,
volume = "123",
number = "22",
pages = "e27217:1--e27217:??",
day = "15",
month = nov,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27217",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:59 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 August 2023",
}
@Article{Chen:2023:TME,
author = "Feng Chen and Xinhui Zhang and Baonan Jia and Jinbo
Hao and Chunling Zhang and Ge Wu and Yazhao Yuan and
Yirong Ma and Yuanzi Li and Pengfei Lu",
title = "Transition metal embedded in two-dimensional {bi-BN}
as high activity single atom electrocatalyst for oxygen
reduction reactions",
journal = j-IJQC,
volume = "123",
number = "22",
pages = "e27218:1--e27218:??",
day = "15",
month = nov,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27218",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:59 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 August 2023",
}
@Article{Flyagina:2023:MAB,
author = "Irina S. Flyagina and Alexander A. Markov and
Alexander I. Malkin and Dmitry A. Popov and Vladimir N.
Chuvildeev",
title = "Metastable aluminum boride: density functional theory
study of prerequisites of formation",
journal = j-IJQC,
volume = "123",
number = "22",
pages = "e27219:1--e27219:??",
day = "15",
month = nov,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27219",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:59 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 August 2023",
}
@Article{Anonymous:2023:IIw,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "123",
number = "23",
pages = "e26948:1--e26948:??",
day = "5",
month = dec,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26948",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:59 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 October 2023",
}
@Article{Wu:2023:TIC,
author = "Shouqiang Wu and Yiying Zhang and An Yong Li",
title = "Theoretical insight on {Cm(III)} and {Eu(III)}
competing with {Am(III)} for binding to {N}-donor
extractants with different dentate numbers",
journal = j-IJQC,
volume = "123",
number = "23",
pages = "e27220:1--e27220:??",
day = "5",
month = dec,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27220",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:59 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 August 2023",
}
@Article{Yalcin:2023:BSC,
author = "Zeynel Yal{\c{c}}in",
title = "Bound state calculations for {Hulth{\'e}n--Hellmann}
type potential by improved asymptotic iteration
method",
journal = j-IJQC,
volume = "123",
number = "23",
pages = "e27221:1--e27221:??",
day = "5",
month = dec,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27221",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:59 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 August 2023",
}
@Article{Badran:2023:BDE,
author = "Ismail Badran and Kotaybah Hashlamoun and Nashaat N.
Nassar",
title = "Bond dissociation energies of the fifth-row elements
({In--I}): a quantum theoretical benchmark study",
journal = j-IJQC,
volume = "123",
number = "23",
pages = "e27222:1--e27222:??",
day = "5",
month = dec,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27222",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:59 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 August 2023",
}
@Article{Zhang:2023:QCP,
author = "Mi Zhang and Hua Hou and Baoshan Wang",
title = "A quantum chemical prediction on arc interruption
capability of dielectric gases",
journal = j-IJQC,
volume = "123",
number = "23",
pages = "e27224:1--e27224:??",
day = "5",
month = dec,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27224",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:59 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 August 2023",
}
@Article{Watrous:2023:PHF,
author = "Alexandria G. Watrous and Brent R. Westbrook and Ryan
C. Fortenberry",
title = "The performance of hybrid and {F12} \slash {F12c}
explicitly correlated coupled cluster methods for use
in anharmonic vibrational frequency computations",
journal = j-IJQC,
volume = "123",
number = "23",
pages = "e27225:1--e27225:??",
day = "5",
month = dec,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27225",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:59 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "08 September 2023",
}
@Article{Su:2023:SSC,
author = "Shuo Su and Li Chen and Maoyou Yang and Mingjian Zhang
and Junmei Wang and Jiakuo Shi and Duo Zhang and Weimin
Hou and Hongping Wu",
title = "Study on the sensing characteristics of
two-dimensional material {WTe$_2$} to toxic gases {HF}
and {Cl$_2$}",
journal = j-IJQC,
volume = "123",
number = "23",
pages = "e27227:1--e27227:??",
day = "5",
month = dec,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27227",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:59 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 August 2023",
}
@Article{Daud:2023:SFC,
author = "Mohammad Noh Daud",
title = "Strong-field coherent control of the proton momentum
distribution arising from the -photon () field-dressed
adiabatic potentials of {H}",
journal = j-IJQC,
volume = "123",
number = "23",
pages = "e27228:1--e27228:??",
day = "5",
month = dec,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27228",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:59 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 August 2023",
}
@Article{Zhao:2023:SMM,
author = "Dan Zhao and Xiaoqing Liu",
title = "Study on the microscopic mechanism of adsorption and
diffusion of hydrocarbon oil drops on coal surface
using molecular dynamics simulations",
journal = j-IJQC,
volume = "123",
number = "23",
pages = "e27229:1--e27229:??",
day = "5",
month = dec,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27229",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:59 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 August 2023",
}
@Article{Katubi:2023:PMP,
author = "Khadijah Mohammedsaleh Katubi and Muhammad Saqib and
Tayyaba Mubashir and Mudassir Hussain Tahir and Mohamed
Ibrahim Halawa and Alveena Akbar and Beriham Basha and
Muhammad Sulaman and Z. A. Alrowaili and M. S.
Al-Buriahi",
title = "Predicting the multiple parameters of organic
acceptors through machine learning using {RDkit}
descriptors: an easy and fast pipeline",
journal = j-IJQC,
volume = "123",
number = "23",
pages = "e27230:1--e27230:??",
day = "5",
month = dec,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27230",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:59 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 August 2023",
}
@Article{Lopera:2023:SIH,
author = "Carolina Lopera and Roberto Cruz",
title = "{Szeged} index of hollow hexagons",
journal = j-IJQC,
volume = "123",
number = "23",
pages = "e27231:1--e27231:??",
day = "5",
month = dec,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27231",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:50:59 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 August 2023",
}
@Article{Anonymous:2023:IIx,
author = "Anonymous",
title = "Issue Information",
journal = j-IJQC,
volume = "123",
number = "24",
pages = "e26949:1--e26949:??",
day = "15",
month = dec,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.26949",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:51:00 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 November 2023",
}
@Article{Louis:2023:LIC,
author = "Florent Louis and Miroslav Urban and Alexander
Boldyrev",
title = "Laudatio for {Ivan {Cernus{\'a}k}}",
journal = j-IJQC,
volume = "123",
number = "24",
pages = "e27273:1--e27273:??",
day = "15",
month = dec,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27273",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:51:00 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "02 November 2023",
}
@Article{Kieninger:2023:SFC,
author = "Martina Kieninger and Oscar N. Ventura",
title = "{SVECV-f12}: a composite scheme for accurate and
cost-effective evaluation of reaction barriers. {II.}
{Benchmarking} using {Karton}'s {BH28} barrier heights
database",
journal = j-IJQC,
volume = "123",
number = "24",
pages = "e27069:1--e27069:??",
day = "15",
month = dec,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27069",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:51:00 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "09 December 2022",
}
@Article{Georgieva:2023:TAS,
author = "Ivelina Georgieva and Daniel Tunega and Adelia J. A.
Aquino and Hans Lischka",
title = "A theoretical adsorption study of the inner-core and
outer-core hydrated alkali metal cation-circumcoronene
complexes",
journal = j-IJQC,
volume = "123",
number = "24",
pages = "e27100:1--e27100:??",
day = "15",
month = dec,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27100",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:51:00 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 February 2023",
}
@Article{Francisco-Marquez:2023:LSV,
author = "Misaela Francisco-M{\'a}rquez and Annia Galano",
title = "Limonene: a scented and versatile tropospheric free
radical deactivator",
journal = j-IJQC,
volume = "123",
number = "24",
pages = "e27103:1--e27103:??",
day = "15",
month = dec,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27103",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:51:00 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 February 2023",
}
@Article{Bucinsky:2023:ACA,
author = "Lukas Bucinsky and Mari{\'a}n Gall and J{\'a}n
Mat{\'u}ska and Michal Piton{\'a}k and Marek
Stekl{\'a}c",
title = "Advances and critical assessment of machine learning
techniques for prediction of docking scores",
journal = j-IJQC,
volume = "123",
number = "24",
pages = "e27110:1--e27110:??",
day = "15",
month = dec,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27110",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:51:00 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 March 2023",
}
@Article{Hegedusova:2023:TIP,
author = "Lea Heged{\"u}sov{\'a} and Rastislav KuteI' and
Miroslav Medved' and Luk{\'a}s F{\'e}lix Pasteka and
Marek Cig{\'a}n and Simon Budz{\'a}k",
title = "Thermal isomerization of phenylazoindoles: {Inversion}
or rotation? {That} is the question",
journal = j-IJQC,
volume = "123",
number = "24",
pages = "e27120:1--e27120:??",
day = "15",
month = dec,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27120",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:51:00 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 March 2023",
}
@Article{Vrska:2023:ESA,
author = "D{\'a}vid Vrska and Pavel Neogr{\'a}dy and Vladimir
Kell{\"o} and Miroslav Urban and Michal Piton{\'a}k",
title = "Excited states of aurocarbons: {CASPT2} and {CCSD(T)}
calculations of {C$_2$Au$_2$} and {C$_2$Au$_4$}",
journal = j-IJQC,
volume = "123",
number = "24",
pages = "e27122:1--e27122:??",
day = "15",
month = dec,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27122",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:51:00 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 March 2023",
}
@Article{Kovacova:2023:EPE,
author = "Andrea Kov{\'a}cov{\'a} and Martin Michal{\'\i}k and
Vladim{\'\i}r Lukes",
title = "On energetics of proton and electron transfer of
selected phenol derivatives: {Theoretical}
investigation of radical and oxonium cations",
journal = j-IJQC,
volume = "123",
number = "24",
pages = "e27176:1--e27176:??",
day = "15",
month = dec,
year = "2023",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.27176",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue May 28 10:51:00 MDT 2024",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2020.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quant. Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 June 2023",
}
