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@article{DBLP:journals/jcc/AhirwarD23,
author = {Mini Bharati Ahirwar and
Milind M. Deshmukh},
title = {Fragments-in-fragments method for efficient and reliable estimates
of individual hydrogen bond energies in large molecular clusters},
journal = {J. Comput. Chem.},
volume = {44},
number = {23},
pages = {1861--1874},
year = {2023},
url = {https://doi.org/10.1002/jcc.27133},
doi = {10.1002/JCC.27133},
timestamp = {Sat, 05 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AhirwarD23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AlQaisiMMRASRAFBJ23,
author = {Samah Al{-}Qaisi and
Abdelazim M. Mebed and
Muhammad Mushtaq and
D. P. Rai and
Tahani A. Alrebdi and
Rais Ahmad Sheikh and
Habib Rached and
R. Ahmed and
Muhammad Faizan and
S. Bouzgarrou and
Muhammad Anjum Javed},
title = {A theoretical investigation of the lead-free double perovskites halides
Rb\({}_{\mbox{2}}\)XCl\({}_{\mbox{6}}\) {(X} = Se, Ti) for optoelectronic
and thermoelectric applications},
journal = {J. Comput. Chem.},
volume = {44},
number = {19},
pages = {1690--1703},
year = {2023},
url = {https://doi.org/10.1002/jcc.27119},
doi = {10.1002/JCC.27119},
timestamp = {Fri, 21 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AlQaisiMMRASRAFBJ23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AlQaisiRABBMKAVE23,
author = {Samah Al{-}Qaisi and
Habib Rached and
Tahani A. Alrebdi and
S. Bouzgarrou and
Debidatta Behera and
Sanat Kumar Mukherjee and
Mohamed Khuili and
Mohamed Adam and
Ajay Singh Verma and
Mohammed Ezzeldien},
title = {Study of mechanical, optical, and thermoelectric characteristics of
Ba\({}_{\mbox{2}}\)XMoO\({}_{\mbox{6}}\) {(X} = Zn, Cd) double perovskite
for energy harvesting},
journal = {J. Comput. Chem.},
volume = {44},
number = {32},
pages = {2442--2452},
year = {2023},
url = {https://doi.org/10.1002/jcc.27209},
doi = {10.1002/JCC.27209},
timestamp = {Wed, 24 Jan 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/AlQaisiRABBMKAVE23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AliBASKW23,
author = {Malak Azmat Ali and
Aboud Ahmed Awadh Bahajjaj and
Samah Al{-}Qaisi and
Mika A. Sillanp{\"{a}}{\"{a}} and
Afzal Khan and
Xiaoyu Wang},
title = {Structural, electronic, magnetic and thermoelectric properties of
Tl\({}_{\mbox{2}}\)NbX\({}_{\mbox{6}}\) {(X} = Cl, Br) variant perovskites
calculated via density functional theory},
journal = {J. Comput. Chem.},
volume = {44},
number = {23},
pages = {1875--1883},
year = {2023},
url = {https://doi.org/10.1002/jcc.27166},
doi = {10.1002/JCC.27166},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AliBASKW23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AndersWKTP23,
author = {Jennifer Anders and
Henrik Wiedenhaupt and
Florian Kreuter and
Ralf Tonner{-}Zech and
Beate Paulus},
title = {Chemical bonding of HF, HCl, and {H} 2 {O} onto {YF} 3 surfaces: Quantification
by first principles},
journal = {J. Comput. Chem.},
volume = {44},
number = {25},
pages = {1986--1997},
year = {2023},
url = {https://doi.org/10.1002/jcc.27168},
doi = {10.1002/JCC.27168},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AndersWKTP23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AnilaS23,
author = {Sebastian Anila and
Cherumuttathu H. Suresh},
title = {Fulleride-metal {\(\eta\)}\({}^{\mbox{5}}\) sandwich and multi-decker
sandwich complexes: {A} {DFT} prediction},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {199--208},
year = {2023},
url = {https://doi.org/10.1002/jcc.26860},
doi = {10.1002/JCC.26860},
timestamp = {Fri, 10 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/AnilaS23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AraujoRWSPSPG23,
author = {Luis Octavio de Araujo and
Celso R. C. R{\^{e}}go and
Wolfgang Wenzel and
Danilo N. Silveira and
Maur{\'{\i}}cio J. Piotrowski and
Fernando P. Sabino and
Yohanes Pramudya and
Diego Guedes{-}Sobrinho},
title = {How cation nature controls the bandgap and bulk Rashba splitting of
halide perovskites},
journal = {J. Comput. Chem.},
volume = {44},
number = {14},
pages = {1395--1403},
year = {2023},
url = {https://doi.org/10.1002/jcc.27094},
doi = {10.1002/JCC.27094},
timestamp = {Wed, 17 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AraujoRWSPSPG23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BajpaiPTANT23,
author = {Shitanshu Bajpai and
Brian K. Petkov and
Muchen Tong and
Charlles R. A. Abreu and
Nisanth N. Nair and
Mark E. Tuckerman},
title = {An interoperable implementation of collective-variable based enhanced
sampling methods in extended phase space within the OpenMM package},
journal = {J. Comput. Chem.},
volume = {44},
number = {28},
pages = {2166--2183},
year = {2023},
url = {https://doi.org/10.1002/jcc.27182},
doi = {10.1002/JCC.27182},
timestamp = {Sun, 24 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BajpaiPTANT23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BandyopadhyayS23,
author = {Prasanta Bandyopadhyay and
Mainak Sadhukhan},
title = {Modeling coarse-grained van der Waals interactions using dipole-coupled
anisotropic quantum Drude oscillators},
journal = {J. Comput. Chem.},
volume = {44},
number = {12},
pages = {1164--1173},
year = {2023},
url = {https://doi.org/10.1002/jcc.27073},
doi = {10.1002/JCC.27073},
timestamp = {Sun, 16 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BandyopadhyayS23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BealVGB23,
author = {Roiney Beal and
Danillo Valverde and
Paulo F. B. Gon{\c{c}}alvez and
Antonio Carlos Borin},
title = {Photophysics of \({}^{\mbox{tz}}\)Adenine and \({}^{\mbox{tz}}\)Guanine
fluorescent nucleobases embedded into {DNA} and {RNA}},
journal = {J. Comput. Chem.},
volume = {44},
number = {29},
pages = {2246--2255},
year = {2023},
url = {https://doi.org/10.1002/jcc.27194},
doi = {10.1002/JCC.27194},
timestamp = {Sun, 24 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BealVGB23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BlancMT23,
author = {Ambre Blanc and
Antonio Monari and
Jean Christophe Tremblay},
title = {A posteriori localization of many-body excited states through simultaneous
diagonalization},
journal = {J. Comput. Chem.},
volume = {44},
number = {2},
pages = {105--116},
year = {2023},
url = {https://doi.org/10.1002/jcc.27019},
doi = {10.1002/JCC.27019},
timestamp = {Tue, 07 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/BlancMT23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BodeR23,
author = {Jan Bode and
Gabriele Raabe},
title = {Molecular dynamics studies of the solubility behavior of carbon dioxide
(CO\({}_{\mbox{2}}\)), difluoromethane (R-32), 1-chloro-3,3,3-trifluoropropene
(R-1233zd(E)) and 2,3,3,3-tetrafluoro-1-propene (R-1234yf) in pentaerythritol
tetra(2-ethylhexanoate) (PEB8), pentaerythritol tetrabutyrate {(PEC4)}
and pentaerythritol tetraoctanoate {(PEC8)}},
journal = {J. Comput. Chem.},
volume = {44},
number = {29},
pages = {2274--2283},
year = {2023},
url = {https://doi.org/10.1002/jcc.27196},
doi = {10.1002/JCC.27196},
timestamp = {Wed, 01 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/BodeR23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BorgesGMRNLA23,
author = {Itamar Borges Jr. and
Roberta M. P. O. Guimar{\~{a}}es and
Gabriel Monteiro{-}de{-}Castro and
Nath{\'{a}}lia M. P. Rosa and
Reed Nieman and
Hans Lischka and
Ad{\'{e}}lia J. A. Aquino},
title = {A comprehensive analysis of charge transfer effects on donor-pyrene
(bridge)-acceptor systems using different substituents},
journal = {J. Comput. Chem.},
volume = {44},
number = {31},
pages = {2424--2436},
year = {2023},
url = {https://doi.org/10.1002/jcc.27208},
doi = {10.1002/JCC.27208},
timestamp = {Thu, 09 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/BorgesGMRNLA23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BriccolaniBandiniBPCCA23,
author = {Lorenzo Briccolani{-}Bandini and
{\'{E}}ric Br{\'{e}}mond and
Marco Pagliai and
Gianni Cardini and
Ilaria Ciofini and
Carlo Adamo},
title = {Concerted versus stepwise proton transfer reactions in the [2, 2{\({'}\)}-bipyridyl]-3-3{\({'}\)}-diol
molecule: {A} static and dynamic ab-initio investigation},
journal = {J. Comput. Chem.},
volume = {44},
number = {30},
pages = {2308--2318},
year = {2023},
url = {https://doi.org/10.1002/jcc.27198},
doi = {10.1002/JCC.27198},
timestamp = {Tue, 07 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BriccolaniBandiniBPCCA23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BrodneyBBKOS23,
author = {Marian D. Brodney and
Gregory A. Bakken and
Christopher R. Butler and
Jacquelyn L. Klug{-}McLeod and
Robert Owen and
Shao{-}Tien Sng},
title = {Integrated design environment: {A} multi-use platform for design idea
capture, evaluation, and tracking in medicinal chemistry},
journal = {J. Comput. Chem.},
volume = {44},
number = {6},
pages = {788--800},
year = {2023},
url = {https://doi.org/10.1002/jcc.27041},
doi = {10.1002/JCC.27041},
timestamp = {Fri, 10 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/BrodneyBBKOS23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Brzeski23,
author = {Jakub Brzeski},
title = {Aluminabenzene-based Lewis superacids and weakly coordinating anions},
journal = {J. Comput. Chem.},
volume = {44},
number = {15},
pages = {1454--1463},
year = {2023},
url = {https://doi.org/10.1002/jcc.27104},
doi = {10.1002/JCC.27104},
timestamp = {Wed, 17 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Brzeski23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ByunVCHKL23,
author = {Jinyoung Byun and
Srivithya Vellampatti and
Prathit Chatterjee and
Sun Ha Hwang and
Byoung Choul Kim and
Juyong Lee},
title = {Characterization of the role of Kunitz-type protease inhibitor domain
in dimerization of amyloid precursor protein},
journal = {J. Comput. Chem.},
volume = {44},
number = {15},
pages = {1437--1445},
year = {2023},
url = {https://doi.org/10.1002/jcc.27100},
doi = {10.1002/JCC.27100},
timestamp = {Wed, 17 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ByunVCHKL23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CaoKH23,
author = {Siqin Cao and
Michael L. Kalin and
Xuhui Huang},
title = {{EPISOL:} {A} software package with expanded functions to perform
3D-RISM calculations for the solvation of chemical and biological
molecules},
journal = {J. Comput. Chem.},
volume = {44},
number = {17},
pages = {1536--1549},
year = {2023},
url = {https://doi.org/10.1002/jcc.27088},
doi = {10.1002/JCC.27088},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CaoKH23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CaparCZ23,
author = {M. Ilk Capar and
A. Cetin and
Alexandre V. Zakharov},
title = {Water/organic liquid interface properties with amine, carboxyl, thiol,
and methyl terminal groups as seen from {MD} simulations},
journal = {J. Comput. Chem.},
volume = {44},
number = {31},
pages = {2404--2413},
year = {2023},
url = {https://doi.org/10.1002/jcc.27205},
doi = {10.1002/JCC.27205},
timestamp = {Fri, 27 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CaparCZ23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CardenasLMPARPDMN23,
author = {Gustavo C{\'{a}}rdenas and
Jes{\'{u}}s Lucia{-}Tamudo and
Henar Mateo{-}delaFuente and
Vito F. Palmisano and
Nuria Anguita{-}Ortiz and
Lorena Ruano and
{\'{A}}lvaro P{\'{e}}rez{-}Barcia and
Sergio D{\'{\i}}az{-}Tendero and
Marcos Mandado and
Juan J. Nogueira},
title = {MoBioTools: {A} toolkit to setup quantum mechanics/molecular mechanics
calculations},
journal = {J. Comput. Chem.},
volume = {44},
number = {4},
pages = {516--533},
year = {2023},
url = {https://doi.org/10.1002/jcc.27018},
doi = {10.1002/JCC.27018},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CardenasLMPARPDMN23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CehicN23,
author = {Mirsada Cehic and
Ivana Niksic{-}Franjic},
title = {Reactions of a hydrogen atom with haloacetates in aqueous solutions:
Computational evidence for proton-coupled electron transfer and competing
mechanisms},
journal = {J. Comput. Chem.},
volume = {44},
number = {28},
pages = {2212--2222},
year = {2023},
url = {https://doi.org/10.1002/jcc.27191},
doi = {10.1002/JCC.27191},
timestamp = {Sun, 24 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CehicN23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CerezoS23,
author = {Javier Cerezo and
Fabrizio Santoro},
title = {\emph{FCclasses3}: Vibrationally-resolved spectra simulated at the
edge of the harmonic approximation},
journal = {J. Comput. Chem.},
volume = {44},
number = {4},
pages = {626--643},
year = {2023},
url = {https://doi.org/10.1002/jcc.27027},
doi = {10.1002/JCC.27027},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CerezoS23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Chen23,
author = {Guang Chen},
title = {polyGraft 1.0: {A} program for molecular structure and topology generation
of polymer-grafted hybrid nanostructures},
journal = {J. Comput. Chem.},
volume = {44},
number = {28},
pages = {2230--2239},
year = {2023},
url = {https://doi.org/10.1002/jcc.27206},
doi = {10.1002/JCC.27206},
timestamp = {Sun, 24 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Chen23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChenL23,
author = {Hsing{-}Yin Chen and
Yu{-}Fen Lin},
title = {{DFT} study on the catalytic decomposition of hydrogen peroxide by
iron complexes of nitrilotriacetate},
journal = {J. Comput. Chem.},
volume = {44},
number = {26},
pages = {2058--2072},
year = {2023},
url = {https://doi.org/10.1002/jcc.27179},
doi = {10.1002/JCC.27179},
timestamp = {Thu, 31 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChenL23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChenX23,
author = {Bozhu Chen and
Xin Xu},
title = {Discriminating and understanding molecular crystal polymorphism},
journal = {J. Comput. Chem.},
volume = {44},
number = {9},
pages = {969--979},
year = {2023},
url = {https://doi.org/10.1002/jcc.27057},
doi = {10.1002/JCC.27057},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ChenX23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChevreauP23,
author = {Hilaire Chevreau and
Julien Pilm{\'{e}}},
title = {Promising insights in parallel grid-based algorithms for quantum chemical
topology},
journal = {J. Comput. Chem.},
volume = {44},
number = {16},
pages = {1505--1516},
year = {2023},
url = {https://doi.org/10.1002/jcc.27105},
doi = {10.1002/JCC.27105},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChevreauP23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChoCHS23,
author = {Myung Keun Cho and
Song{-}Ho Chong and
Sihyun Ham and
Seokmin Shin},
title = {Comparing the influence of explicit and implicit solvation models
on site-specific thermodynamic stability of proteins},
journal = {J. Comput. Chem.},
volume = {44},
number = {25},
pages = {1976--1985},
year = {2023},
url = {https://doi.org/10.1002/jcc.27167},
doi = {10.1002/JCC.27167},
timestamp = {Thu, 31 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChoCHS23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChongH23,
author = {Song{-}Ho Chong and
Sihyun Ham},
title = {Evolutionary conservation of amino acids contributing to the protein
folding transition state},
journal = {J. Comput. Chem.},
volume = {44},
number = {9},
pages = {1002--1009},
year = {2023},
url = {https://doi.org/10.1002/jcc.27060},
doi = {10.1002/JCC.27060},
timestamp = {Tue, 28 Mar 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChongH23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CordinaST23,
author = {Robert J. Cordina and
Beccy Smith and
Tell Tuttle},
title = {Triacylglyceride melting point determination using coarse-grained
molecular dynamics},
journal = {J. Comput. Chem.},
volume = {44},
number = {21},
pages = {1795--1801},
year = {2023},
url = {https://doi.org/10.1002/jcc.27128},
doi = {10.1002/JCC.27128},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/CordinaST23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DasDSM23,
author = {Sujit Das and
Kavita Devi and
Sonam Suthar and
Kartik Chandra Mondal},
title = {Bonding and stability of elusive silaboryne (Si{\unicode{63741}}B)
and germaboryne (Ge{\unicode{63741}}B) with donor base ligands},
journal = {J. Comput. Chem.},
volume = {44},
number = {19},
pages = {1673--1689},
year = {2023},
url = {https://doi.org/10.1002/jcc.27118},
doi = {10.1002/JCC.27118},
timestamp = {Fri, 21 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DasDSM23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DengZ23,
author = {Qianqian Deng and
Jun Zhu},
title = {Adaptive {\(\sigma\)} aromaticity in the rhenacyclopropene rings},
journal = {J. Comput. Chem.},
volume = {44},
number = {29},
pages = {2294--2301},
year = {2023},
url = {https://doi.org/10.1002/jcc.27192},
doi = {10.1002/JCC.27192},
timestamp = {Sun, 24 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DengZ23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DeyB23,
author = {Priya Dey and
Parbati Biswas},
title = {Aggregation propensities of proteins with varying degrees of disorder},
journal = {J. Comput. Chem.},
volume = {44},
number = {8},
pages = {874--886},
year = {2023},
url = {https://doi.org/10.1002/jcc.27049},
doi = {10.1002/JCC.27049},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DeyB23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DobrovolskiyK23,
author = {Ivan N. Dobrovolskiy and
Victor V. Kostjukov},
title = {{TD-DFT} study of {BIPS} spiropyran: Effects of functionals and high-polarity
solvent on C\({}_{\mbox{spiro}}\){\unicode{63743}}O bond dissociation
and recovery},
journal = {J. Comput. Chem.},
volume = {44},
number = {24},
pages = {1928--1940},
year = {2023},
url = {https://doi.org/10.1002/jcc.27175},
doi = {10.1002/JCC.27175},
timestamp = {Fri, 28 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DobrovolskiyK23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DongLHLYZWZG23,
author = {Shizhi Dong and
Yanshuai Li and
Hongyu Hu and
Ruichuan Li and
Bing Yan and
Xing Zhang and
Zeliang Wang and
Jinyu Zhang and
Lin Guo},
title = {Effect of ZrS\({}_{\mbox{2}}\) load single/dual-atom catalysts on
the hydrogen evolution reaction: {A} first-principles study},
journal = {J. Comput. Chem.},
volume = {44},
number = {1},
pages = {15--26},
year = {2023},
url = {https://doi.org/10.1002/jcc.27010},
doi = {10.1002/JCC.27010},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DongLHLYZWZG23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DubeySB23,
author = {Gurudutt Dubey and
Tejender Singh and
Prasad V. Bharatam},
title = {The importance of four-membered NHCs in stabilizing Breslow intermediates
on benzoin condensation pathway},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {346--354},
year = {2023},
url = {https://doi.org/10.1002/jcc.26935},
doi = {10.1002/JCC.26935},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DubeySB23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FaizanP23,
author = {Mohmmad Faizan and
Ravinder Pawar},
title = {Alanine boronic acid functionalized UiO-66 {MOF} as a nanoreactor
for the conversion of CO\({}_{\mbox{2}}\) into formic acid},
journal = {J. Comput. Chem.},
volume = {44},
number = {18},
pages = {1624--1633},
year = {2023},
url = {https://doi.org/10.1002/jcc.27113},
doi = {10.1002/JCC.27113},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FaizanP23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FanDDWM23,
author = {Dan Fan and
Juan Du and
Jingshuang Dang and
Changwei Wang and
Yirong Mo},
title = {The strength and selectivity of perfluorinated nano-hoops and buckybowls
for anion binding and the nature of anion-{\(\pi\)} interactions},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {138--148},
year = {2023},
url = {https://doi.org/10.1002/jcc.26820},
doi = {10.1002/JCC.26820},
timestamp = {Fri, 10 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/FanDDWM23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FatkovaCB23,
author = {Katerina Fatkov{\'{a}} and
Radim Cajzl and
Jaroslav V. Burda},
title = {The vertical excitation energies and a lifetime of the two lowest
singlet excited states of the conjugated polyenes from {C2} to {C22:}
Ab initio, DFT, and semiclassical {MNDO-MD} simulations},
journal = {J. Comput. Chem.},
volume = {44},
number = {6},
pages = {777--787},
year = {2023},
url = {https://doi.org/10.1002/jcc.27040},
doi = {10.1002/JCC.27040},
timestamp = {Fri, 10 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/FatkovaCB23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FelixBMNORGPFP23,
author = {Jo{\~{a}}o P. C. S. Felix and
Krys E. A. Batista and
Wesley O. Morais and
Glaucio R. Nagurniak and
Renato Pereira Orenha and
Celso R. C. R{\^{e}}go and
Diego Guedes{-}Sobrinho and
Renato L. T. Parreira and
Mateus Meneghetti Ferrer and
Maur{\'{\i}}cio J. Piotrowski},
title = {Molecular adsorption on coinage metal subnanoclusters: {A} {DFT+D3}
investigation},
journal = {J. Comput. Chem.},
volume = {44},
number = {10},
pages = {1040--1051},
year = {2023},
url = {https://doi.org/10.1002/jcc.27063},
doi = {10.1002/JCC.27063},
timestamp = {Sat, 29 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FelixBMNORGPFP23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FeltesPMD23,
author = {Bruno C{\'{e}}sar Feltes and
{\'{E}}derson Sales Moreira Pinto and
Arthur Tonietto Mangini and
M{\'{a}}rcio Dorn},
title = {NIAS-Server 2.0: {A} versatile complementary tool for structural biology
studies},
journal = {J. Comput. Chem.},
volume = {44},
number = {18},
pages = {1610--1623},
year = {2023},
url = {https://doi.org/10.1002/jcc.27112},
doi = {10.1002/JCC.27112},
timestamp = {Fri, 07 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FeltesPMD23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FreitesLT23,
author = {J. Alfredo Freites and
Mohab N. Louis and
Douglas J. Tobias},
title = {Insights into the solubility of {\(\gamma\)} D-crystallin from multiscale
atomistic simulations},
journal = {J. Comput. Chem.},
volume = {44},
number = {19},
pages = {1658--1666},
year = {2023},
url = {https://doi.org/10.1002/jcc.27116},
doi = {10.1002/JCC.27116},
timestamp = {Fri, 21 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FreitesLT23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FukuharaYIO23,
author = {Daiki Fukuhara and
Masataka Yamauchi and
Satoru G. Itoh and
Hisashi Okumura},
title = {Ingenuity in performing replica permutation: How to order the state
labels for improving sampling efficiency},
journal = {J. Comput. Chem.},
volume = {44},
number = {4},
pages = {534--545},
year = {2023},
url = {https://doi.org/10.1002/jcc.27020},
doi = {10.1002/JCC.27020},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FukuharaYIO23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GeerlingsP23,
author = {Paul Geerlings and
Frank De Proft},
title = {External fields in conceptual density functional theory},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {442--455},
year = {2023},
url = {https://doi.org/10.1002/jcc.26978},
doi = {10.1002/JCC.26978},
timestamp = {Fri, 10 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/GeerlingsP23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GerhardsNKHS23,
author = {Luca Gerhards and
Claus Nielsen and
Daniel R. Kattnig and
P. J. Hore and
Ilia A. Solov'yov},
title = {Modeling spin relaxation in complex radical systems using \emph{MolSpin}},
journal = {J. Comput. Chem.},
volume = {44},
number = {19},
pages = {1704--1714},
year = {2023},
url = {https://doi.org/10.1002/jcc.27120},
doi = {10.1002/JCC.27120},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GerhardsNKHS23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GhiamiShomamiH23,
author = {Ali Ghiami{-}Shomami and
Christof H{\"{a}}ttig},
title = {Performance of the {COSMO} solvation model for photoacidity and basicity
in water},
journal = {J. Comput. Chem.},
volume = {44},
number = {24},
pages = {1941--1955},
year = {2023},
url = {https://doi.org/10.1002/jcc.27173},
doi = {10.1002/JCC.27173},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GhiamiShomamiH23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GorantlaKAMM23,
author = {Sai Manoj N. V. T. Gorantla and
Harsha S. Karnamkkott and
Selvakumar Arumugam and
Sangita Mondal and
Kartik Chandra Mondal},
title = {Cover Image},
journal = {J. Comput. Chem.},
volume = {44},
number = {1},
pages = {i},
year = {2023},
url = {https://doi.org/10.1002/jcc.27045},
doi = {10.1002/JCC.27045},
timestamp = {Fri, 10 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/GorantlaKAMM23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GorantlaKAMM23a,
author = {Sai Manoj N. V. T. Gorantla and
Harsha S. Karnamkkott and
Selvakumar Arumugam and
Sangita Mondal and
Kartik Chandra Mondal},
title = {Stability and bonding of carbon(0)-iron-N\({}_{\mbox{2}}\) complexes
relevant to nitrogenase co-factor: {EDA-NOCV} analyses},
journal = {J. Comput. Chem.},
volume = {44},
number = {1},
pages = {43--60},
year = {2023},
url = {https://doi.org/10.1002/jcc.27012},
doi = {10.1002/JCC.27012},
timestamp = {Fri, 10 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/GorantlaKAMM23a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GrandeKB23,
author = {Silvia Di Grande and
Mihaly K{\'{a}}llay and
Vincenzo Barone},
title = {Accurate thermochemistry at affordable cost by means of an improved
version of the JunChS-F12 model chemistry},
journal = {J. Comput. Chem.},
volume = {44},
number = {27},
pages = {2149--2157},
year = {2023},
url = {https://doi.org/10.1002/jcc.27187},
doi = {10.1002/JCC.27187},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GrandeKB23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GuanSJYW23,
author = {Xiao{-}Ling Guan and
Rui Sun and
Bo Jin and
Caixia Yuan and
Yan{-}Bo Wu},
title = {3-D molecular stars with covalent axial bonding},
journal = {J. Comput. Chem.},
volume = {44},
number = {15},
pages = {1410--1417},
year = {2023},
url = {https://doi.org/10.1002/jcc.27096},
doi = {10.1002/JCC.27096},
timestamp = {Wed, 17 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GuanSJYW23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GusmaoH23,
author = {Eriosvaldo Florentino Gusm{\~{a}}o and
Roberto Luiz Andrade Haiduke},
title = {Relativistic adapted Gaussian basis sets free of variational prolapse
of small and medium size for cesium through radon},
journal = {J. Comput. Chem.},
volume = {44},
number = {32},
pages = {2478--2485},
year = {2023},
url = {https://doi.org/10.1002/jcc.27212},
doi = {10.1002/JCC.27212},
timestamp = {Tue, 28 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/GusmaoH23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HaaslerMK23,
author = {Matthias Haasler and
Toni M. Maier and
Martin Kaupp},
title = {Toward a correct treatment of core properties with local hybrid functionals},
journal = {J. Comput. Chem.},
volume = {44},
number = {32},
pages = {2461--2477},
year = {2023},
url = {https://doi.org/10.1002/jcc.27211},
doi = {10.1002/JCC.27211},
timestamp = {Tue, 28 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/HaaslerMK23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HanasakiACBW23,
author = {Kota Hanasaki and
Zulfikhar A. Ali and
Min Choi and
Mauro Del Ben and
Bryan M. Wong},
title = {Implementation of real-time {TDDFT} for periodic systems in the open-source
PySCF software package},
journal = {J. Comput. Chem.},
volume = {44},
number = {9},
pages = {980--987},
year = {2023},
url = {https://doi.org/10.1002/jcc.27058},
doi = {10.1002/JCC.27058},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HanasakiACBW23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HarithaS23,
author = {Mambatta Haritha and
Cherumuttathu H. Suresh},
title = {Hydrogen bonds of OC{\unicode{63743}}NH motif in rings in drugs: {A}
molecular electrostatic potential analysis},
journal = {J. Comput. Chem.},
volume = {44},
number = {17},
pages = {1550--1559},
year = {2023},
url = {https://doi.org/10.1002/jcc.27107},
doi = {10.1002/JCC.27107},
timestamp = {Fri, 07 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HarithaS23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HasebeTTT23,
author = {Masatoshi Hasebe and
Takuro Tsutsumi and
Tetsuya Taketsugu and
Takao Tsuneda},
title = {Total and orbital density-based analyses of molecules revealing long-range
interaction regions},
journal = {J. Comput. Chem.},
volume = {44},
number = {31},
pages = {2391--2403},
year = {2023},
url = {https://doi.org/10.1002/jcc.27204},
doi = {10.1002/JCC.27204},
timestamp = {Fri, 27 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HasebeTTT23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HayashiUUO23,
author = {Sota Hayashi and
Naoki Uemura and
Masayuki Uranagase and
Shuji Ogata},
title = {Pressure-assisted decomposition of tricresyl phosphate on amorphous
FeO using hybrid quantum-classical simulations},
journal = {J. Comput. Chem.},
volume = {44},
number = {6},
pages = {766--776},
year = {2023},
url = {https://doi.org/10.1002/jcc.27039},
doi = {10.1002/JCC.27039},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HayashiUUO23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IgnatchenkoW23,
author = {Alexey V. Ignatchenko and
Jacob P. Willower},
title = {Schwarz P-surface via isolated sp\({}^{\mbox{2}}\) carbon heptagons:
Design and properties},
journal = {J. Comput. Chem.},
volume = {44},
number = {9},
pages = {954--961},
year = {2023},
url = {https://doi.org/10.1002/jcc.27055},
doi = {10.1002/JCC.27055},
timestamp = {Tue, 28 Mar 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/IgnatchenkoW23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/InoueN23,
author = {Nobuki Inoue and
Takahito Nakajima},
title = {Realistic nuclear charge distribution model function for analytic
nuclear attraction integrals in Gaussian basis functions},
journal = {J. Comput. Chem.},
volume = {44},
number = {11},
pages = {1148--1157},
year = {2023},
url = {https://doi.org/10.1002/jcc.27072},
doi = {10.1002/JCC.27072},
timestamp = {Sun, 16 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/InoueN23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/InoueN23a,
author = {Nobuki Inoue and
Takahito Nakajima},
title = {Analytical quadrature method using recurrence formulas for two-electron
integrals of frequency-dependent Breit interaction},
journal = {J. Comput. Chem.},
volume = {44},
number = {26},
pages = {2073--2085},
year = {2023},
url = {https://doi.org/10.1002/jcc.27180},
doi = {10.1002/JCC.27180},
timestamp = {Thu, 31 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/InoueN23a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IzsakRBSHCCNS23,
author = {R{\'{o}}bert Izs{\'{a}}k and
Christoph Riplinger and
Nick S. Blunt and
Bernardo de Souza and
Nicole Holzmann and
Ophelia Crawford and
Joan Camps and
Frank Neese and
Patrick Schopf},
title = {Quantum computing in pharma: {A} multilayer embedding approach for
near future applications},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {406--421},
year = {2023},
url = {https://doi.org/10.1002/jcc.26958},
doi = {10.1002/JCC.26958},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/IzsakRBSHCCNS23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JungKS23,
author = {Jaewoon Jung and
Chigusa Kobayashi and
Yuji Sugita},
title = {Acceleration of generalized replica exchange with solute tempering
simulations of large biological systems on massively parallel supercomputer},
journal = {J. Comput. Chem.},
volume = {44},
number = {20},
pages = {1740--1749},
year = {2023},
url = {https://doi.org/10.1002/jcc.27124},
doi = {10.1002/JCC.27124},
timestamp = {Fri, 21 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JungKS23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KalathingalR23,
author = {Mahroof Kalathingal and
Young Min Rhee},
title = {Molecular mechanism of binding between a therapeutic {RNA} aptamer
and its protein target {VEGF:} {A} molecular dynamics study},
journal = {J. Comput. Chem.},
volume = {44},
number = {11},
pages = {1129--1137},
year = {2023},
url = {https://doi.org/10.1002/jcc.27070},
doi = {10.1002/JCC.27070},
timestamp = {Sun, 16 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KalathingalR23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KanemaruWYN23,
author = {Kodai Kanemaru and
Yoshihiro Watanabe and
Norio Yoshida and
Haruyuki Nakano},
title = {Solvent effects in four-component relativistic electronic structure
theory based on the reference interaction-site model},
journal = {J. Comput. Chem.},
volume = {44},
number = {1},
pages = {5--14},
year = {2023},
url = {https://doi.org/10.1002/jcc.27009},
doi = {10.1002/JCC.27009},
timestamp = {Fri, 10 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/KanemaruWYN23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KarachiE23,
author = {Sara Sadat Karachi and
Kiamars Eskandari},
title = {Bonding in the high spin lithium clusters: Non-nuclear attractors
play a crucial role},
journal = {J. Comput. Chem.},
volume = {44},
number = {9},
pages = {962--968},
year = {2023},
url = {https://doi.org/10.1002/jcc.27056},
doi = {10.1002/JCC.27056},
timestamp = {Sun, 12 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/KarachiE23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KarachiE23a,
author = {Sara Sadat Karachi and
Kiamars Eskandari},
title = {Back Cover},
journal = {J. Comput. Chem.},
volume = {44},
number = {9},
pages = {C4},
year = {2023},
url = {https://doi.org/10.1002/jcc.27101},
doi = {10.1002/JCC.27101},
timestamp = {Sun, 12 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/KarachiE23a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KeWX23,
author = {Zhipeng Ke and
Jingwei Weng and
Xin Xu},
title = {Calculating \({}^{\mbox{13}}\)C {NMR} chemical shifts of large molecules
using the eXtended {ONIOM} method at high accuracy with a low cost},
journal = {J. Comput. Chem.},
volume = {44},
number = {30},
pages = {2347--2357},
year = {2023},
url = {https://doi.org/10.1002/jcc.27201},
doi = {10.1002/JCC.27201},
timestamp = {Wed, 18 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KeWX23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KelichZOV23,
author = {Payam Kelich and
Huanhuan Zhao and
Jose R. Orona and
Lela Vukovic},
title = {\emph{BinderSpace}: {A} package for sequence space analyses for datasets
of affinity-selected oligonucleotides and peptide-based molecules},
journal = {J. Comput. Chem.},
volume = {44},
number = {22},
pages = {1836--1844},
year = {2023},
url = {https://doi.org/10.1002/jcc.27130},
doi = {10.1002/JCC.27130},
timestamp = {Fri, 21 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KelichZOV23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KhireG23,
author = {Subodh Khire and
Shridhar R. Gadre},
title = {Development and testing of an algorithm for efficient {MP2/CCSD(T)}
energy estimation of molecular clusters with the 2-body approach},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {261--267},
year = {2023},
url = {https://doi.org/10.1002/jcc.26881},
doi = {10.1002/JCC.26881},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KhireG23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KidoK23,
author = {Kentaro Kido and
Masashi Kaneko},
title = {Conformation, hydration, and ligand exchange process of ruthenium
nitrosyl complexes in aqueous solution: Free-energy calculations by
a combination of molecular-orbital theories and different solvent
models},
journal = {J. Comput. Chem.},
volume = {44},
number = {4},
pages = {546--558},
year = {2023},
url = {https://doi.org/10.1002/jcc.27021},
doi = {10.1002/JCC.27021},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KidoK23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KimLZSCZI23,
author = {Seonghan Kim and
Yi Liu and
Matthew Ziarnik and
Sangjae Seo and
Yiwei Cao and
X. Frank Zhang and
Wonpil Im},
title = {Binding of human {ACE2} and {RBD} of Omicron enhanced by unique interaction
patterns among SARS-CoV-2 variants of concern},
journal = {J. Comput. Chem.},
volume = {44},
number = {4},
pages = {594--601},
year = {2023},
url = {https://doi.org/10.1002/jcc.27025},
doi = {10.1002/JCC.27025},
timestamp = {Fri, 10 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/KimLZSCZI23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KimRSMVHA23,
author = {Taewon David Kim and
Michael Richer and
Gabriela S{\'{a}}nchez{-}D{\'{\i}}az and
Ram{\'{o}}n Alain Miranda{-}Quintana and
Toon Verstraelen and
Farnaz Heidar{-}Zadeh and
Paul W. Ayers},
title = {Fanpy: {A} python library for prototyping multideterminant methods
in \emph{ab initio} quantum chemistry},
journal = {J. Comput. Chem.},
volume = {44},
number = {5},
pages = {697--709},
year = {2023},
url = {https://doi.org/10.1002/jcc.27034},
doi = {10.1002/JCC.27034},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KimRSMVHA23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KirklandJV23,
author = {Justin K. Kirkland and
Sophia K. Johnson and
Konstantinos D. Vogiatzis},
title = {Computational investigation of functionalized carbenes on dinitrogen
activation},
journal = {J. Comput. Chem.},
volume = {44},
number = {7},
pages = {832--842},
year = {2023},
url = {https://doi.org/10.1002/jcc.27046},
doi = {10.1002/JCC.27046},
timestamp = {Sat, 25 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/KirklandJV23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KohnBHG23,
author = {Julia Kohn and
Markus Bursch and
Andreas Hansen and
Stefan Grimme},
title = {Computational study of ground-state properties of \emph{{\(\mu\)}}\({}_{\mbox{2}}\)-bridged
group 14 porphyrinic sandwich complexes},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {229--239},
year = {2023},
url = {https://doi.org/10.1002/jcc.26870},
doi = {10.1002/JCC.26870},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KohnBHG23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KoliogiorgosPR23,
author = {Athanasios Koliogiorgos and
Tom{\'{a}}s Polcar and
Bohuslav Rezek},
title = {Energy transfer between Si nanocrystals and protoporphyrin molecules
as a function of distance, orientation and size},
journal = {J. Comput. Chem.},
volume = {44},
number = {11},
pages = {1138--1147},
year = {2023},
url = {https://doi.org/10.1002/jcc.27071},
doi = {10.1002/JCC.27071},
timestamp = {Sun, 12 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/KoliogiorgosPR23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KotaruKAK23,
author = {Saikiran Kotaru and
Sven K{\"{a}}hler and
Maristella Alessio and
Anna I. Krylov},
title = {Magnetic exchange interactions in binuclear and tetranuclear iron(III)
complexes described by spin-flip {DFT} and Heisenberg effective Hamiltonians},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {367--380},
year = {2023},
url = {https://doi.org/10.1002/jcc.26941},
doi = {10.1002/JCC.26941},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KotaruKAK23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KourTBS23,
author = {Manjinder Kour and
Attila T{\'{a}}borosi and
Eric S. Boyd and
Robert K. Szilagyi},
title = {Development of molecular cluster models to probe pyrite surface reactivity},
journal = {J. Comput. Chem.},
volume = {44},
number = {32},
pages = {2486--2500},
year = {2023},
url = {https://doi.org/10.1002/jcc.27213},
doi = {10.1002/JCC.27213},
timestamp = {Wed, 24 Jan 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/KourTBS23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KramerPHV23,
author = {Aaron Kramer and
Ruth Pachter and
Julia W. P. Hsu and
William G. Vandenberghe},
title = {The effect of solvent on determining highest occupied molecular orbital
energies of semiconducting organic molecules: Insight from a combined
computational approach},
journal = {J. Comput. Chem.},
volume = {44},
number = {10},
pages = {1064--1072},
year = {2023},
url = {https://doi.org/10.1002/jcc.27065},
doi = {10.1002/JCC.27065},
timestamp = {Sun, 16 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KramerPHV23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KrogEK23,
author = {Dan Krog and
Martin B{\o}dker Enghoff and
Christoph K{\"{o}}hn},
title = {A Monte Carlo approach to study the effect of ions on the nucleation
of sulfuric acid-water clusters},
journal = {J. Comput. Chem.},
volume = {44},
number = {13},
pages = {1250--1262},
year = {2023},
url = {https://doi.org/10.1002/jcc.27076},
doi = {10.1002/JCC.27076},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KrogEK23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KumarPKS23,
author = {Yenamareddy Bhargav Kumar and
Anwesh Pandey and
Nandan Kumar and
G. Narahari Sastry},
title = {Binding propensity and selectivity of cationic, anionic, and neutral
guests with model hydrophobic hosts: {A} first principles study},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {432--441},
year = {2023},
url = {https://doi.org/10.1002/jcc.26977},
doi = {10.1002/JCC.26977},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KumarPKS23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KurisakiTMUMT23,
author = {Ikuo Kurisaki and
Seiya Tanaka and
Ichiro Mori and
Toshihito Umegaki and
Yoshiharu Mori and
Shigenori Tanaka},
title = {Thermal conductivity and conductance of protein in aqueous solution:
Effects of geometrical shape},
journal = {J. Comput. Chem.},
volume = {44},
number = {7},
pages = {857--868},
year = {2023},
url = {https://doi.org/10.1002/jcc.27048},
doi = {10.1002/JCC.27048},
timestamp = {Tue, 28 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/KurisakiTMUMT23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LangstiehLKS23,
author = {Derek R. Langstieh and
Richard H. Duncan Lyngdoh and
Robert Bruce King and
Henry F. Schaefer III},
title = {Lantern-type dinickel complexes: An exploration of possibilities for
nickel-nickel bonding with bridging bidentate ligands},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {355--366},
year = {2023},
url = {https://doi.org/10.1002/jcc.26936},
doi = {10.1002/JCC.26936},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LangstiehLKS23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LazaricPFBH23,
author = {Aleksandar Lazaric and
Viren Pattni and
Kaprao Fuegner and
Arieh Ben{-}Naim and
Matthias Heyden},
title = {Solvation free energy arithmetic for small organic molecules},
journal = {J. Comput. Chem.},
volume = {44},
number = {13},
pages = {1263--1277},
year = {2023},
url = {https://doi.org/10.1002/jcc.27081},
doi = {10.1002/JCC.27081},
timestamp = {Sat, 29 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LazaricPFBH23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeeSP23,
author = {Seho Lee and
Chaok Seok and
Hahnbeom Park},
title = {Benchmarking applicability of medium-resolution cryo-EM protein structures
for structure-based drug design},
journal = {J. Comput. Chem.},
volume = {44},
number = {14},
pages = {1360--1368},
year = {2023},
url = {https://doi.org/10.1002/jcc.27091},
doi = {10.1002/JCC.27091},
timestamp = {Wed, 17 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LeeSP23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeeYKS23,
author = {Changsoo Lee and
Jinsol Yang and
Sohee Kwon and
Chaok Seok},
title = {GalaxyDock2-HEME: Protein-ligand docking for heme proteins},
journal = {J. Comput. Chem.},
volume = {44},
number = {14},
pages = {1369--1380},
year = {2023},
url = {https://doi.org/10.1002/jcc.27092},
doi = {10.1002/JCC.27092},
timestamp = {Wed, 17 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LeeYKS23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LefebvreKKBH23,
author = {Corentin Lefebvre and
Jacques Klein and
H. Khartabil and
Jean{-}Charles Boisson and
Eric H{\'{e}}non},
title = {IGMPlot: {A} program to identify, characterize, and quantify molecular
interactions},
journal = {J. Comput. Chem.},
volume = {44},
number = {20},
pages = {1750--1766},
year = {2023},
url = {https://doi.org/10.1002/jcc.27123},
doi = {10.1002/JCC.27123},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LefebvreKKBH23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LevinaT23,
author = {Elena O. Levina and
Vladimir G. Tsirelson},
title = {{DFT} potentials from a chemical perspective: Anatomy of electron
(de)localization in molecules and crystals},
journal = {J. Comput. Chem.},
volume = {44},
number = {22},
pages = {1817--1835},
year = {2023},
url = {https://doi.org/10.1002/jcc.27131},
doi = {10.1002/JCC.27131},
timestamp = {Fri, 21 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LevinaT23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiLZZHW23,
author = {Xiao{-}Lei Li and
Chao{-}Ming Li and
Jia{-}Yi Zhu and
Zhan Zhou and
Qiang Hao and
Chang{-}Sheng Wang},
title = {A scheme for rapid evaluation of the intermolecular three-body polarization
effect in water clusters},
journal = {J. Comput. Chem.},
volume = {44},
number = {5},
pages = {677--686},
year = {2023},
url = {https://doi.org/10.1002/jcc.27032},
doi = {10.1002/JCC.27032},
timestamp = {Fri, 10 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/LiLZZHW23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiZWZZ23,
author = {Hongmin Li and
Yangyu Zhou and
Guanjun Wang and
Xiaoqing Zeng and
Mingfei Zhou},
title = {Formation and infrared spectroscopic characterization of carbon suboxide
complexes TM-\emph{{\(\eta\)}}\({}^{\mbox{1}}\)-C\({}_{\mbox{3}}\)O\({}_{\mbox{2}}\)
and the inserted ketenylidene complexes {OCTMCCO} (TM=Cu, Ag, Au)
in solid neon},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {129--137},
year = {2023},
url = {https://doi.org/10.1002/jcc.26817},
doi = {10.1002/JCC.26817},
timestamp = {Fri, 10 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/LiZWZZ23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LigorioRKS23,
author = {Raphael F. Lig{\'{o}}rio and
Jos{\'{e}} L. Rodrigues and
Anna Krawczuk and
Leonardo H. R. Dos Santos},
title = {A building-block database of distributed polarizabilities and dipole
moments to estimate optical properties of biomacromolecules in isolation
or in an explicitly solvated medium},
journal = {J. Comput. Chem.},
volume = {44},
number = {6},
pages = {745--754},
year = {2023},
url = {https://doi.org/10.1002/jcc.27037},
doi = {10.1002/JCC.27037},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LigorioRKS23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LipskaSCLOPCKL23,
author = {Agnieszka G. Lipska and
Adam K. Sieradzan and
Cezary Czaplewski and
Andrea D. Lipinska and
Krzysztof M. Ocetkiewicz and
Jerzy Proficz and
Pawel Czarnul and
Henryk Krawczyk and
Adam Liwo},
title = {Long-time scale simulations of virus-like particles from three human-norovirus
strains},
journal = {J. Comput. Chem.},
volume = {44},
number = {16},
pages = {1470--1483},
year = {2023},
url = {https://doi.org/10.1002/jcc.27087},
doi = {10.1002/JCC.27087},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LipskaSCLOPCKL23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LoMLNH23,
author = {Rabindranath Lo and
Anna Mas{\'{\i}}nov{\'{a}} and
Maximili{\'{a}}n Lamanec and
Dana Nachtigallova and
Pavel Hobza},
title = {The unusual stability of H-bonded complexes in solvent caused by greater
solvation energy of complex compared to those of isolated fragments},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {329--333},
year = {2023},
url = {https://doi.org/10.1002/jcc.26928},
doi = {10.1002/JCC.26928},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LoMLNH23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LopezSosaCK23,
author = {Luis L{\'{o}}pez{-}Sosa and
Patrizia Calaminici and
Andreas M. K{\"{o}}ster},
title = {Cartesian constraints in {QM/MM} optimizations},
journal = {J. Comput. Chem.},
volume = {44},
number = {30},
pages = {2358--2368},
year = {2023},
url = {https://doi.org/10.1002/jcc.27202},
doi = {10.1002/JCC.27202},
timestamp = {Wed, 20 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/LopezSosaCK23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LourencoHHCKTS23,
author = {Maicon Pierre Louren{\c{c}}o and
Jir{\'{\i}} Hostas and
Lizandra Barrios Herrera and
Patrizia Calaminici and
Andreas M. K{\"{o}}ster and
Alain Tchagang and
Dennis R. Salahub},
title = {GAMaterial - {A} genetic-algorithm software for material design and
discovery},
journal = {J. Comput. Chem.},
volume = {44},
number = {7},
pages = {814--823},
year = {2023},
url = {https://doi.org/10.1002/jcc.27043},
doi = {10.1002/JCC.27043},
timestamp = {Sat, 11 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/LourencoHHCKTS23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LuAMYPXFMKJ23,
author = {Hui Lu and
Alireza Azizi and
Xiao Peng Mi and
Wenjing Yu and
Yuting Peng and
Tianlv Xu and
Herbert Fr{\"{u}}chtl and
Tanja Van Mourik and
Steven R. Kirk and
Samantha Jenkins},
title = {Scoring molecular wires subject to an ultrafast laser pulse for molecular
electronic devices},
journal = {J. Comput. Chem.},
volume = {44},
number = {21},
pages = {1776--1785},
year = {2023},
url = {https://doi.org/10.1002/jcc.27126},
doi = {10.1002/JCC.27126},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LuAMYPXFMKJ23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LuJWHSL23,
author = {Jun{-}Bo Lu and
Xue{-}Lian Jiang and
Jia{-}Qi Wang and
Han{-}Shi Hu and
W. H. Eugen Schwarz and
Jun Li},
title = {On the highest oxidation states of the actinoids in AnO\({}_{\mbox{4}}\)
molecules (An = Ac - Cm): {A} {DMRG-CASSCF} study},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {190--198},
year = {2023},
url = {https://doi.org/10.1002/jcc.26856},
doi = {10.1002/JCC.26856},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LuJWHSL23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LuyHGJMT23,
author = {Jan{-}Niclas Luy and
Pascal Henkel and
Daniel Grigjanis and
Jannis Jung and
Doreen Mollenhauer and
Ralf Tonner{-}Zech},
title = {Bonding character of intermediates in on-surface Ullmann reactions
revealed with energy decomposition analysis},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {179--189},
year = {2023},
url = {https://doi.org/10.1002/jcc.26855},
doi = {10.1002/JCC.26855},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LuyHGJMT23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MaL0DLLZSJ23,
author = {Yingjin Ma and
ZhiYing Li and
Xin Chen and
Bowen Ding and
Ning Li and
Teng Lu and
Baohua Zhang and
Bingbing Suo and
Zhong Jin},
title = {Machine-learning assisted scheduling optimization and its application
in quantum chemical calculations},
journal = {J. Comput. Chem.},
volume = {44},
number = {12},
pages = {1174--1188},
year = {2023},
url = {https://doi.org/10.1002/jcc.27075},
doi = {10.1002/JCC.27075},
timestamp = {Sun, 16 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MaL0DLLZSJ23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MaMLYHZ23,
author = {Delong Ma and
Song Ma and
Yunfeng Li and
Jianyong Yuan and
Jionghao He and
Shuangliang Zhao},
title = {Reactivities of silane coupling agents in the silica/rubber composites:
Theoretical insights into the relationships between energy barriers
and electronic characteristics},
journal = {J. Comput. Chem.},
volume = {44},
number = {4},
pages = {581--593},
year = {2023},
url = {https://doi.org/10.1002/jcc.27024},
doi = {10.1002/JCC.27024},
timestamp = {Fri, 10 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/MaMLYHZ23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MacchiagodenaPP23,
author = {Marina Macchiagodena and
Marco Pagliai and
Piero Procacci},
title = {{NE-RDFE:} {A} protocol and toolkit for computing relative dissociation
free energies with {GROMACS} between dissimilar molecules using bidirectional
nonequilibrium dual topology schemes},
journal = {J. Comput. Chem.},
volume = {44},
number = {12},
pages = {1221--1230},
year = {2023},
url = {https://doi.org/10.1002/jcc.27077},
doi = {10.1002/JCC.27077},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MacchiagodenaPP23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MaleyLBSYBE23,
author = {Steven M. Maley and
Graham R. Lief and
Richard M. Buck and
Orson L. Sydora and
Qing Yang and
Steven M. Bischof and
Daniel H. Ess},
title = {Density functional theory and {CCSD(T)} evaluation of ionization potentials,
redox potentials, and bond energies related to zirconocene polymerization
catalysts},
journal = {J. Comput. Chem.},
volume = {44},
number = {4},
pages = {506--515},
year = {2023},
url = {https://doi.org/10.1002/jcc.26890},
doi = {10.1002/JCC.26890},
timestamp = {Fri, 10 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/MaleyLBSYBE23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MaltsevAMMO23,
author = {Maxim A. Maltsev and
Svetlana A. Aksenova and
Igor V. Morozov and
Yury Minenkov and
Evgenia L. Osina},
title = {Ab initio calculations of the interaction potentials and thermodynamic
functions for ArN and ArN\({}^{\mbox{+}}\)},
journal = {J. Comput. Chem.},
volume = {44},
number = {12},
pages = {1189--1198},
year = {2023},
url = {https://doi.org/10.1002/jcc.27078},
doi = {10.1002/JCC.27078},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MaltsevAMMO23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MazumderSYS23,
author = {Lakhya Jyoti Mazumder and
Rohan Sharma and
Farnaz Yashmin and
Pankaz Kumar Sharma},
title = {Beryllium bonding with noble gas atoms},
journal = {J. Comput. Chem.},
volume = {44},
number = {4},
pages = {644--655},
year = {2023},
url = {https://doi.org/10.1002/jcc.27028},
doi = {10.1002/JCC.27028},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MazumderSYS23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/McCutcheonC23,
author = {Jessica N. McCutcheon and
D. Allen Clabo Jr.},
title = {An atoms-in-molecules characterization of the nature of the O{\unicode{63743}}O
bond in peroxides and nitroxide dimers},
journal = {J. Comput. Chem.},
volume = {44},
number = {13},
pages = {1278--1290},
year = {2023},
url = {https://doi.org/10.1002/jcc.27082},
doi = {10.1002/JCC.27082},
timestamp = {Sat, 29 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/McCutcheonC23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MelinHALW23,
author = {Timoth{\'{e}} R. L. Melin and
Preston Harell and
Betoul Ali and
Narasimhan Loganathan and
Angela K. Wilson},
title = {Thermochemistry of per- and polyfluoroalkyl substances},
journal = {J. Comput. Chem.},
volume = {44},
number = {4},
pages = {570--580},
year = {2023},
url = {https://doi.org/10.1002/jcc.27023},
doi = {10.1002/JCC.27023},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/MelinHALW23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MelseAKZ23,
author = {Okke Melse and
Iris Antes and
Ville R. I. Kaila and
Martin Zacharias},
title = {Benchmarking biomolecular force field-based Zn\({}^{\mbox{2+}}\) for
mono- and bimetallic ligand binding sites},
journal = {J. Comput. Chem.},
volume = {44},
number = {8},
pages = {912--926},
year = {2023},
url = {https://doi.org/10.1002/jcc.27052},
doi = {10.1002/JCC.27052},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MelseAKZ23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MilanezSJUFALM23,
author = {Bruno D. Milanez and
Gustavo M. dos Santos and
Max Pinheiro Jr and
Leonardo T. Ueno and
Luiz F. A. Ferr{\~{a}}o and
Ad{\'{e}}lia J. A. Aquino and
Hans Lischka and
Francisco B. C. Machado},
title = {Structural stability and the low-lying singlet and triplet states
of BN-\emph{n}-acenes, \emph{n} = 1-7},
journal = {J. Comput. Chem.},
volume = {44},
number = {6},
pages = {755--765},
year = {2023},
url = {https://doi.org/10.1002/jcc.27038},
doi = {10.1002/JCC.27038},
timestamp = {Fri, 10 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/MilanezSJUFALM23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MinenkovCP23,
author = {Yury Minenkov and
Luigi Cavallo and
Kirk A. Peterson},
title = {Influence of the complete basis set approximation, tight weighted-core,
and diffuse functions on the {DLPNO-CCSD(T1)} atomization energies
of neutral H,C,O-compounds},
journal = {J. Comput. Chem.},
volume = {44},
number = {5},
pages = {687--696},
year = {2023},
url = {https://doi.org/10.1002/jcc.27033},
doi = {10.1002/JCC.27033},
timestamp = {Fri, 10 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/MinenkovCP23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MishimaIKSAKO23,
author = {Hirokazu Mishima and
Yukihiro Itoh and
Takashi Kurohara and
Takayoshi Suzuki and
Naoya Asada and
Ken{-}ichi Kusakabe and
Yuko Okamoto},
title = {Origin of the kinetic HDAC2-selectivity of an {HDAC} inhibitor},
journal = {J. Comput. Chem.},
volume = {44},
number = {18},
pages = {1604--1609},
year = {2023},
url = {https://doi.org/10.1002/jcc.27111},
doi = {10.1002/JCC.27111},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MishimaIKSAKO23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MitsutaA23,
author = {Yuki Mitsuta and
Toshio Asada},
title = {Curvature-weighted nudged elastic band method using the Riemann curvature},
journal = {J. Comput. Chem.},
volume = {44},
number = {5},
pages = {662--669},
year = {2023},
url = {https://doi.org/10.1002/jcc.27030},
doi = {10.1002/JCC.27030},
timestamp = {Fri, 10 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/MitsutaA23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MitsutaA23a,
author = {Yuki Mitsuta and
Toshio Asada},
title = {Nudged elastic stiffness band method: {A} method to solve kinks problems
of reaction paths},
journal = {J. Comput. Chem.},
volume = {44},
number = {23},
pages = {1884--1897},
year = {2023},
url = {https://doi.org/10.1002/jcc.27169},
doi = {10.1002/JCC.27169},
timestamp = {Sat, 05 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MitsutaA23a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MondalJSSC23,
author = {Sukanta Mondal and
Gourhari Jana and
Hemant Kumar Srivastava and
Garikapati Narahari Sastry and
Pratim Kumar Chattaraj},
title = {Structure and stability of the sH binary hydrate cavity and host-guest
versus guest-guest interactions therein: {A} {DFT} approach},
journal = {J. Comput. Chem.},
volume = {44},
number = {15},
pages = {1446--1453},
year = {2023},
url = {https://doi.org/10.1002/jcc.27102},
doi = {10.1002/JCC.27102},
timestamp = {Wed, 17 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MondalJSSC23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MonteirodeCastroB23,
author = {Gabriel Monteiro{-}de{-}Castro and
Itamar Borges Jr.},
title = {A Hammett's analysis of the substituent effect in functionalized diketopyrrolopyrrole
{(DPP)} systems: Optoelectronic properties and intramolecular charge
transfer effects},
journal = {J. Comput. Chem.},
volume = {44},
number = {29},
pages = {2256--2273},
year = {2023},
url = {https://doi.org/10.1002/jcc.27195},
doi = {10.1002/JCC.27195},
timestamp = {Sun, 24 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MonteirodeCastroB23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Morera-BoadoB23,
author = {Cercis Morera{-}Boado and
Margarita Isabel Bernal{-}Uruchurtu},
title = {Interaction energy of Cl\({}_{\mbox{2}}\) and Br\({}_{\mbox{2}}\)
with H\({}_{\mbox{2}}\)O: Exchange, dispersion and density the crucial
ingredients},
journal = {J. Comput. Chem.},
volume = {44},
number = {10},
pages = {1073--1087},
year = {2023},
url = {https://doi.org/10.1002/jcc.27066},
doi = {10.1002/JCC.27066},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Morera-BoadoB23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MorinMartinezAZCM23,
author = {Armando A. Morin{-}Martinez and
Jessica Arcudia and
Ximena Zarate and
Miguel Eduardo Cifuentes{-}Quintal and
Gabriel Merino},
title = {The quest for a bidirectional auxetic, elastic, and enhanced fracture
toughness material: Revisiting the mechanical properties of the BeH\({}_{\mbox{2}}\)
monolayers},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {248--255},
year = {2023},
url = {https://doi.org/10.1002/jcc.26875},
doi = {10.1002/JCC.26875},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MorinMartinezAZCM23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MuhasinaP23,
author = {Puthan Veetil Muhasina and
Pattiyil Parameswaran},
title = {{\(\sigma\)} versus {\(\pi\)}-radical: Tuning the electronic nature
of neutral carbon {(I)} compounds with three non-bonding electrons},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {422--431},
year = {2023},
url = {https://doi.org/10.1002/jcc.26964},
doi = {10.1002/JCC.26964},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MuhasinaP23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NakamuraANNKTN23,
author = {Shinya Nakamura and
Tatsuo Akaki and
Keiji Nishiwaki and
Midori Nakatani and
Yuji Kawase and
Yuki Takahashi and
Isao Nakanishi},
title = {System truncation accelerates binding affinity calculations with the
fragment molecular orbital method: {A} benchmark study},
journal = {J. Comput. Chem.},
volume = {44},
number = {7},
pages = {824--831},
year = {2023},
url = {https://doi.org/10.1002/jcc.27044},
doi = {10.1002/JCC.27044},
timestamp = {Sat, 25 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/NakamuraANNKTN23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NamLC23,
author = {Youhyun Nam and
Songyi Lee and
Rakwoo Chang},
title = {Structure and stability of polydiacetylene membrane systems: Molecular
dynamics simulation studies},
journal = {J. Comput. Chem.},
volume = {44},
number = {8},
pages = {927--934},
year = {2023},
url = {https://doi.org/10.1002/jcc.27053},
doi = {10.1002/JCC.27053},
timestamp = {Tue, 28 Mar 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NamLC23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NashSH23,
author = {Harry W. Nash and
Robert A. Shaw and
John Grant Hill},
title = {Correlation consistent auxiliary basis sets in density fitting Hartree-Fock:
The atoms sodium through argon revisited},
journal = {J. Comput. Chem.},
volume = {44},
number = {11},
pages = {1119--1128},
year = {2023},
url = {https://doi.org/10.1002/jcc.27069},
doi = {10.1002/JCC.27069},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NashSH23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Neese23,
author = {Frank Neese},
title = {The {SHARK} integral generation and digestion system},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {381--396},
year = {2023},
url = {https://doi.org/10.1002/jcc.26942},
doi = {10.1002/JCC.26942},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Neese23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NeugebauerBEHG23,
author = {Hagen Neugebauer and
Benedikt B{\"{a}}dorf and
Sebastian Ehlert and
Andreas Hansen and
Stefan Grimme},
title = {High-throughput screening of spin states for transition metal complexes
with spin-polarized extended tight-binding methods},
journal = {J. Comput. Chem.},
volume = {44},
number = {27},
pages = {2120--2129},
year = {2023},
url = {https://doi.org/10.1002/jcc.27185},
doi = {10.1002/JCC.27185},
timestamp = {Sun, 24 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NeugebauerBEHG23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NieuwlandVBG23,
author = {Celine Nieuwland and
Pascal Vermeeren and
Friedrich Matthias Bickelhaupt and
C{\'{e}}lia Fonseca Guerra},
title = {Understanding chemistry with the symmetry-decomposed Voronoi deformation
density charge analysis},
journal = {J. Comput. Chem.},
volume = {44},
number = {27},
pages = {2108--2119},
year = {2023},
url = {https://doi.org/10.1002/jcc.27184},
doi = {10.1002/JCC.27184},
timestamp = {Sun, 24 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NieuwlandVBG23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NourianP23,
author = {Pouria Nourian and
Andrew J. Peters},
title = {Implementation of probe rheology simulation technique in atomistically
detailed molecular dynamics simulations},
journal = {J. Comput. Chem.},
volume = {44},
number = {16},
pages = {1484--1492},
year = {2023},
url = {https://doi.org/10.1002/jcc.27099},
doi = {10.1002/JCC.27099},
timestamp = {Fri, 07 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NourianP23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NovakPGP23,
author = {Jurica Novak and
Prateek Pathak and
Maria A. Grishina and
Vladimir A. Potemkin},
title = {The design of compounds with desirable properties - The anti-HIV case
study},
journal = {J. Comput. Chem.},
volume = {44},
number = {10},
pages = {1016--1030},
year = {2023},
url = {https://doi.org/10.1002/jcc.27061},
doi = {10.1002/JCC.27061},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NovakPGP23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ODonnellAC23,
author = {Timoth{\'{e}}e O'Donnell and
Viraj Agashe and
Fr{\'{e}}d{\'{e}}ric Cazals},
title = {Geometric constraints within tripeptides and the existence of tripeptide
reconstructions},
journal = {J. Comput. Chem.},
volume = {44},
number = {13},
pages = {1236--1249},
year = {2023},
url = {https://doi.org/10.1002/jcc.27074},
doi = {10.1002/JCC.27074},
timestamp = {Sat, 29 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ODonnellAC23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ODonnellC23,
author = {Timoth{\'{e}}e O'Donnell and
Fr{\'{e}}d{\'{e}}ric Cazals},
title = {Enhanced conformational exploration of protein loops using a global
parameterization of the backbone geometry},
journal = {J. Comput. Chem.},
volume = {44},
number = {11},
pages = {1094--1104},
year = {2023},
url = {https://doi.org/10.1002/jcc.27067},
doi = {10.1002/JCC.27067},
timestamp = {Sun, 16 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ODonnellC23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OtlyotovM23,
author = {Arseniy A. Otlyotov and
Yury Minenkov},
title = {Gas-phase thermochemistry of noncovalent ligand-alkali metal ion clusters:
An impact of low frequencies},
journal = {J. Comput. Chem.},
volume = {44},
number = {22},
pages = {1807--1816},
year = {2023},
url = {https://doi.org/10.1002/jcc.27129},
doi = {10.1002/JCC.27129},
timestamp = {Fri, 21 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OtlyotovM23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OzuguzelANMK23,
author = {Umut Ozuguzel and
Ad{\'{e}}lia J. A. Aquino and
Reed Nieman and
Shelley D. Minteer and
Carol Korzeniewski},
title = {Resonance Raman spectra and excited state properties of methyl viologen
and its radical cation from time-dependent density functional theory},
journal = {J. Comput. Chem.},
volume = {44},
number = {31},
pages = {2414--2423},
year = {2023},
url = {https://doi.org/10.1002/jcc.27207},
doi = {10.1002/JCC.27207},
timestamp = {Fri, 27 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OzuguzelANMK23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PagolaPFL23,
author = {Gabriel I. Pagola and
Patricio F. Provasi and
Marta B. Ferraro and
Paolo Lazzeretti},
title = {On the axial chirality of leucoindigo},
journal = {J. Comput. Chem.},
volume = {44},
number = {17},
pages = {1578--1586},
year = {2023},
url = {https://doi.org/10.1002/jcc.27109},
doi = {10.1002/JCC.27109},
timestamp = {Fri, 07 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PagolaPFL23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PalC23,
author = {Ranita Pal and
Pratim Kumar Chattaraj},
title = {Electrophilicity index revisited},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {278--297},
year = {2023},
url = {https://doi.org/10.1002/jcc.26886},
doi = {10.1002/JCC.26886},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PalC23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Pan23,
author = {Cong Pan},
title = {A formula and numerical study on Ewald 1D summation},
journal = {J. Comput. Chem.},
volume = {44},
number = {8},
pages = {902--911},
year = {2023},
url = {https://doi.org/10.1002/jcc.27051},
doi = {10.1002/JCC.27051},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/Pan23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PanthiDC23,
author = {Bhavana Panthi and
Saheb Dutta and
Amalendu Chandra},
title = {All-atom simulations of the trimeric spike protein of SARS-CoV-2 in
aqueous medium: Nature of interactions, conformational stability and
free energy diagrams for conformational transition of the protein},
journal = {J. Comput. Chem.},
volume = {44},
number = {17},
pages = {1560--1577},
year = {2023},
url = {https://doi.org/10.1002/jcc.27108},
doi = {10.1002/JCC.27108},
timestamp = {Fri, 07 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PanthiDC23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ParambathTP23,
author = {Sneha Parambath and
Vishnu Thannimangalath and
Pattiyil Parameswaran},
title = {Dative quadruple bonds between d\({}^{\mbox{10}}\) transition metals
and beryllium in BeM(PMe\({}_{\mbox{3}}\))\({}_{\mbox{2}}\) and BeM(CO)\({}_{\mbox{2}}\)
{(M} = Ni, Pd, and Pt) complexes: Transition metal fragments as six-electron
donor and two-electron acceptor},
journal = {J. Comput. Chem.},
volume = {44},
number = {18},
pages = {1645--1652},
year = {2023},
url = {https://doi.org/10.1002/jcc.27115},
doi = {10.1002/JCC.27115},
timestamp = {Fri, 07 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ParambathTP23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ParkJJL23,
author = {Jimin Park and
InSuk Joung and
Keehyoung Joo and
Jooyoung Lee},
title = {Application of conformational space annealing to the protein structure
modeling using cryo-EM maps},
journal = {J. Comput. Chem.},
volume = {44},
number = {30},
pages = {2332--2346},
year = {2023},
url = {https://doi.org/10.1002/jcc.27200},
doi = {10.1002/JCC.27200},
timestamp = {Fri, 27 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ParkJJL23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PascaleDGD23,
author = {Fabien Pascale and
Klaus Doll and
Francesco Silvio Gentile and
Roberto Dovesi},
title = {How deeply are core electrons perturbed when valence electrons are
spin polarized? The case study of transition metal compounds},
journal = {J. Comput. Chem.},
volume = {44},
number = {2},
pages = {65--75},
year = {2023},
url = {https://doi.org/10.1002/jcc.27015},
doi = {10.1002/JCC.27015},
timestamp = {Fri, 10 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/PascaleDGD23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PerumallaGPHHJ23,
author = {D. Sravanakumar Perumalla and
Sagar Ghorai and
Tanmoy Pal and
Drahom{\'{\i}}r Hnyk and
Josef Holub and
Eluvathingal D. Jemmis},
title = {Rearrangement of dicarboranyl methyl cation to icosahedral C\({}_{\mbox{3}}\)B\({}_{\mbox{9}}\)H\({}_{\mbox{12}}\)\({}^{\mbox{+}}\):
An ab initio dynamics view},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {256--260},
year = {2023},
url = {https://doi.org/10.1002/jcc.26880},
doi = {10.1002/JCC.26880},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PerumallaGPHHJ23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PomogaevaLZT23,
author = {Anna V. Pomogaeva and
Anna S. Lisovenko and
Artem S. Zavgorodnii and
Alexey Y. Timoshkin},
title = {Lewis acid stabilized group 13-15 element analogs of ethylene},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {218--228},
year = {2023},
url = {https://doi.org/10.1002/jcc.26867},
doi = {10.1002/JCC.26867},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PomogaevaLZT23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PoojaP23,
author = {Pooja and
Ravinder Pawar},
title = {Origin of structure and stability of M@C\({}_{\mbox{18}}\) {(M} =
Cu, Ag, and Au) complexes with D\({}_{\mbox{9h}}\) point group},
journal = {J. Comput. Chem.},
volume = {44},
number = {21},
pages = {1786--1794},
year = {2023},
url = {https://doi.org/10.1002/jcc.27127},
doi = {10.1002/JCC.27127},
timestamp = {Fri, 21 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PoojaP23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PorwalCI23,
author = {Vishal Kumar Porwal and
Antoine Carof and
Francesca Ingrosso},
title = {Hydration effects on the vibrational properties of carboxylates: From
continuum models to {QM/MM} simulations},
journal = {J. Comput. Chem.},
volume = {44},
number = {23},
pages = {1898--1911},
year = {2023},
url = {https://doi.org/10.1002/jcc.27171},
doi = {10.1002/JCC.27171},
timestamp = {Sat, 05 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PorwalCI23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PutroSANA23,
author = {Permono Adi Putro and
Aditya Wibawa Sakti and
Faozan Ahmad and
Hiromi Nakai and
Husin Alatas},
title = {Quantum mechanical assessment on the optical properties of capsanthin
conformers},
journal = {J. Comput. Chem.},
volume = {44},
number = {30},
pages = {2319--2331},
year = {2023},
url = {https://doi.org/10.1002/jcc.27199},
doi = {10.1002/JCC.27199},
timestamp = {Fri, 27 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PutroSANA23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RahaliZSRA23,
author = {Emna Rahali and
Mohamed Oussama Zouaghi and
Javier Fern{\'{a}}ndez Sanz and
Noureddine Raouafi and
Youssef Arfaoui},
title = {{\(\sigma\)}-Hole intermolecular interactions between carbon oxides
and dihalogens: Ab-initio investigations},
journal = {J. Comput. Chem.},
volume = {44},
number = {15},
pages = {1426--1436},
year = {2023},
url = {https://doi.org/10.1002/jcc.27098},
doi = {10.1002/JCC.27098},
timestamp = {Wed, 17 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RahaliZSRA23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RamosSanchezHG23,
author = {Pablo Ramos{-}S{\'{a}}nchez and
Jeremy N. Harvey and
Jos{\'{e}} A. G{\'{a}}mez},
title = {An automated method for graph-based chemical space exploration and
transition state finding},
journal = {J. Comput. Chem.},
volume = {44},
number = {1},
pages = {27--42},
year = {2023},
url = {https://doi.org/10.1002/jcc.27011},
doi = {10.1002/JCC.27011},
timestamp = {Fri, 10 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/RamosSanchezHG23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RappoportBMLGSF23,
author = {Dmitrij Rappoport and
Samuel Bekoe and
Luke Nambi Mohanam and
Scott Le and
Naje' George and
Ziyue Shen and
Filipp Furche},
title = {Libkrylov: {A} modular open-source software library for extremely
large on-the-fly matrix computations},
journal = {J. Comput. Chem.},
volume = {44},
number = {11},
pages = {1105--1118},
year = {2023},
url = {https://doi.org/10.1002/jcc.27068},
doi = {10.1002/JCC.27068},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RappoportBMLGSF23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RasspeLangeHGHLH23,
author = {Lukas Ra{\ss}pe{-}Lange and
Alexander Hoffmann and
Christoph Udo Gertig and
Joshua Heck and
Kai Leonhard and
Sonja Herres{-}Pawlis},
title = {Geometrical benchmarking and analysis of redox potentials of copper(I/II)
guanidine-quinoline complexes: Comparison of semi-empirical tight-binding
and {DFT} methods and the challenge of describing the entatic state
(part {III)}},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {319--328},
year = {2023},
url = {https://doi.org/10.1002/jcc.26927},
doi = {10.1002/JCC.26927},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RasspeLangeHGHLH23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RastetterWH23,
author = {Ursula Rastetter and
Axel Jacobi von Wangelin and
Carmen Herrmann},
title = {Redox-active ligands as a challenge for electronic structure methods},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {468--479},
year = {2023},
url = {https://doi.org/10.1002/jcc.27013},
doi = {10.1002/JCC.27013},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RastetterWH23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ReitzMSDCSJK23,
author = {Linda S. Reitz and
Peter C. M{\"{u}}ller and
David Schnieders and
Richard Dronskowski and
Woon Ih Choi and
Won{-}Joon Son and
Inkook Jang and
Dae Sin Kim},
title = {On the atomistic origin of the polymorphism and the dielectric physical
properties of beryllium oxide},
journal = {J. Comput. Chem.},
volume = {44},
number = {10},
pages = {1052--1063},
year = {2023},
url = {https://doi.org/10.1002/jcc.27064},
doi = {10.1002/JCC.27064},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ReitzMSDCSJK23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RezendeSB23,
author = {Umar Lucio Rezende and
Leonardo A. De Souza and
Jadson Cl{\'{a}}udio Belchior},
title = {An approach based on genetic algorithms and machine learning coupled
for studying alloy and molecular clusters by optimizing quantum energy
surfaces},
journal = {J. Comput. Chem.},
volume = {44},
number = {24},
pages = {1956--1969},
year = {2023},
url = {https://doi.org/10.1002/jcc.27174},
doi = {10.1002/JCC.27174},
timestamp = {Sat, 05 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RezendeSB23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RousseyD23,
author = {Nicole M. Roussey and
Alex Dickson},
title = {Quality over quantity: Sampling high probability rare events with
the weighted ensemble algorithm},
journal = {J. Comput. Chem.},
volume = {44},
number = {8},
pages = {935--947},
year = {2023},
url = {https://doi.org/10.1002/jcc.27054},
doi = {10.1002/JCC.27054},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RousseyD23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RublevTB23,
author = {Pavel Rublev and
Nikolay V. Tkachenko and
Alexander I. Boldyrev},
title = {Overlapping electron density and the global delocalization of \emph{{\(\pi\)}}-aromatic
fragments as the reason of conductivity of the biphenylene network},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {168--178},
year = {2023},
url = {https://doi.org/10.1002/jcc.26854},
doi = {10.1002/JCC.26854},
timestamp = {Fri, 10 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/RublevTB23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SabaterSSA23,
author = {Enric Sabater and
Miquel Sol{\`{a}} and
Pedro Salvador and
Diego M. Andrada},
title = {Cage-size effects on the encapsulation of P\({}_{\mbox{2}}\) by fullerenes},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {268--277},
year = {2023},
url = {https://doi.org/10.1002/jcc.26884},
doi = {10.1002/JCC.26884},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SabaterSSA23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SagatovaGSB23,
author = {Dinara N. Sagatova and
Pavel N. Gavryushkin and
Nursultan E. Sagatov and
Maksim V. Banaev},
title = {Crystal structures and \emph{P-T} phase diagrams of SrC 2 {O} 5 and
BaC 2 {O} 5},
journal = {J. Comput. Chem.},
volume = {44},
number = {32},
pages = {2453--2460},
year = {2023},
url = {https://doi.org/10.1002/jcc.27210},
doi = {10.1002/JCC.27210},
timestamp = {Tue, 07 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SagatovaGSB23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Saielli23,
author = {Giacomo Saielli},
title = {Computational {NMR} spectroscopy of \({}^{\mbox{205}}\)Tl},
journal = {J. Comput. Chem.},
volume = {44},
number = {25},
pages = {2016--2029},
year = {2023},
url = {https://doi.org/10.1002/jcc.27176},
doi = {10.1002/JCC.27176},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Saielli23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Salgado-BlancoF23,
author = {Daniel Salgado{-}Blanco and
Diana S. M. Flores{-}Salda{\~{n}}a and
Fabiola Jaimes{-}Miranda and
Florentino L{\'{o}}pez{-}Ur{\'{\i}}as},
title = {Electronic and magnetic properties of {TATA-DNA} sequence driven by
chemical functionalization},
journal = {J. Comput. Chem.},
volume = {44},
number = {12},
pages = {1199--1207},
year = {2023},
url = {https://doi.org/10.1002/jcc.27079},
doi = {10.1002/JCC.27079},
timestamp = {Sat, 29 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Salgado-BlancoF23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SarkarSMP23,
author = {Arkadeep Sarkar and
Lucia Sessa and
Francesco Marrafino and
Stefano Piotto},
title = {{GUIDE:} {A} {GUI} for automated quantum chemistry calculations},
journal = {J. Comput. Chem.},
volume = {44},
number = {25},
pages = {2030--2036},
year = {2023},
url = {https://doi.org/10.1002/jcc.27177},
doi = {10.1002/JCC.27177},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SarkarSMP23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SchmittK23,
author = {Manuel Schmitt and
Ingo Krossing},
title = {Terminal end-on coordination of dinitrogen versus isoelectronic {CO:}
{A} comparison using the charge displacement analysis},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {149--158},
year = {2023},
url = {https://doi.org/10.1002/jcc.26837},
doi = {10.1002/JCC.26837},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SchmittK23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SchmitzS23,
author = {Gunnar Schmitz and
Bastian Schnieder},
title = {Adaptive regularized Gaussian process regression for application in
the context of hydrogen adsorption on graphene sheets},
journal = {J. Comput. Chem.},
volume = {44},
number = {6},
pages = {732--744},
year = {2023},
url = {https://doi.org/10.1002/jcc.27035},
doi = {10.1002/JCC.27035},
timestamp = {Tue, 28 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SchmitzS23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SchneiderC23,
author = {Felipe S. S. Schneider and
Giovanni F. Caramori},
title = {Overreact, an in silico lab: Automative quantum chemical microkinetic
simulations for complex chemical reactions},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {209--217},
year = {2023},
url = {https://doi.org/10.1002/jcc.26861},
doi = {10.1002/JCC.26861},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SchneiderC23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SchneiderR23,
author = {Moritz Schneider and
Guntram Rauhut},
title = {Quantum chemical rovibrational analysis of aminoborane and its isotopologues},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {298--306},
year = {2023},
url = {https://doi.org/10.1002/jcc.26893},
doi = {10.1002/JCC.26893},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SchneiderR23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SchwanAZSVDSM23,
author = {Sebastian Schwan and
Andreas J. Achazi and
Ferdinand Ziese and
Peter R. Schreiner and
Kerstin Volz and
Stefanie Dehnen and
Simone Sanna and
Doreen Mollenhauer},
title = {Insights into molecular cluster materials with adamantane-like core
structures by considering dimer interactions},
journal = {J. Comput. Chem.},
volume = {44},
number = {7},
pages = {843--856},
year = {2023},
url = {https://doi.org/10.1002/jcc.27047},
doi = {10.1002/JCC.27047},
timestamp = {Tue, 07 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SchwanAZSVDSM23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SeidlerLB23,
author = {Leopold Maximilian Seidler and
Joachim Laun and
Thomas Bredow},
title = {BSSE-corrected consistent Gaussian basis sets of triple-zeta valence
quality of the lanthanides La-Lu for solid-state calculations},
journal = {J. Comput. Chem.},
volume = {44},
number = {15},
pages = {1418--1425},
year = {2023},
url = {https://doi.org/10.1002/jcc.27097},
doi = {10.1002/JCC.27097},
timestamp = {Wed, 17 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SeidlerLB23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShaimardanovSP23,
author = {Arslan R. Shaimardanov and
Dmitry Shulga and
Vladimir A. Palyulin},
title = {On hidden anisotropy of formally charged fragments},
journal = {J. Comput. Chem.},
volume = {44},
number = {13},
pages = {1312--1315},
year = {2023},
url = {https://doi.org/10.1002/jcc.27083},
doi = {10.1002/JCC.27083},
timestamp = {Sat, 29 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ShaimardanovSP23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShekarappaKL23,
author = {Sharath Belenahalli Shekarappa and
Shivananda Kandagalla and
Julian Lee},
title = {Development of machine learning models based on molecular fingerprints
for selection of small molecule inhibitors against {JAK2} protein},
journal = {J. Comput. Chem.},
volume = {44},
number = {16},
pages = {1493--1504},
year = {2023},
url = {https://doi.org/10.1002/jcc.27103},
doi = {10.1002/JCC.27103},
timestamp = {Fri, 07 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ShekarappaKL23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SieradzanSLCLLOPCKL23,
author = {Adam K. Sieradzan and
Jordi Sans{-}Du{\~{n}}{\'{o}} and
Emilia A. Lubecka and
Cezary Czaplewski and
Agnieszka G. Lipska and
Henryk Leszczynski and
Krzysztof M. Ocetkiewicz and
Jerzy Proficz and
Pawel Czarnul and
Henryk Krawczyk and
Adam Liwo},
title = {Optimization of parallel implementation of {UNRES} package for coarse-grained
simulations to treat large proteins},
journal = {J. Comput. Chem.},
volume = {44},
number = {4},
pages = {602--625},
year = {2023},
url = {https://doi.org/10.1002/jcc.27026},
doi = {10.1002/JCC.27026},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SieradzanSLCLLOPCKL23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SobhiMBNMC23,
author = {Chafia Sobhi and
Lynda Merzoud and
Souad Bouasla and
Abdelmalek Khorief Nacereddine and
Christophe Morell and
Henry Chermette},
title = {Understanding the mechanism and regio- and stereo selectivity of {[3}
+ 2] cycloaddition reactions between substituted azomethine ylide
and 3, 3, 3-trifluoro-1-nitroprop-1-ene, within the molecular electron
density theory},
journal = {J. Comput. Chem.},
volume = {44},
number = {12},
pages = {1208--1220},
year = {2023},
url = {https://doi.org/10.1002/jcc.27080},
doi = {10.1002/JCC.27080},
timestamp = {Sun, 16 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SobhiMBNMC23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SomnarinKGG23,
author = {Thanachon Somnarin and
Pacharaporn Krawmanee and
Matthew Paul Gleeson and
Duangkamol Gleeson},
title = {Computational investigation of the radical-mediated mechanism of formation
of difluoro methyl oxindoles: Elucidation of the reaction selectivity
and yields},
journal = {J. Comput. Chem.},
volume = {44},
number = {5},
pages = {670--676},
year = {2023},
url = {https://doi.org/10.1002/jcc.27031},
doi = {10.1002/JCC.27031},
timestamp = {Fri, 10 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SomnarinKGG23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SongDH23,
author = {Zilin Song and
Ye Ding and
Jing Huang},
title = {Constant advance replicas method for locating minimum energy paths
and transition states},
journal = {J. Comput. Chem.},
volume = {44},
number = {26},
pages = {2042--2057},
year = {2023},
url = {https://doi.org/10.1002/jcc.27178},
doi = {10.1002/JCC.27178},
timestamp = {Thu, 31 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SongDH23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SugitaH23,
author = {Masatake Sugita and
Fumio Hirata},
title = {Realization of the structural fluctuation of biomolecules in solution:
Generalized Langevin mode analysis},
journal = {J. Comput. Chem.},
volume = {44},
number = {10},
pages = {1031--1039},
year = {2023},
url = {https://doi.org/10.1002/jcc.27062},
doi = {10.1002/JCC.27062},
timestamp = {Sun, 16 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SugitaH23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SummaZL23,
author = {Francesco Ferdinando Summa and
Riccardo Zanasi and
Paolo Lazzeretti},
title = {On the computation of frequency-dependent molecular magnetizabilities
via dynamical charge and current electron densities},
journal = {J. Comput. Chem.},
volume = {44},
number = {16},
pages = {1517--1530},
year = {2023},
url = {https://doi.org/10.1002/jcc.27106},
doi = {10.1002/JCC.27106},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SummaZL23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SunHHCMW23,
author = {Yuchen Sun and
Xibing He and
Tingjun Hou and
Lianjin Cai and
Viet Hoang Man and
Junmei Wang},
title = {Development and test of highly accurate endpoint free energy methods.
1: Evaluation of {ABCG2} charge model on solvation free energy prediction
and optimization of atom radii suitable for more accurate solvation
free energy prediction by the {PBSA} method},
journal = {J. Comput. Chem.},
volume = {44},
number = {14},
pages = {1334--1346},
year = {2023},
url = {https://doi.org/10.1002/jcc.27089},
doi = {10.1002/JCC.27089},
timestamp = {Wed, 17 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SunHHCMW23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SunHHMW23,
author = {Yuchen Sun and
Tingjun Hou and
Xibing He and
Viet Hoang Man and
Junmei Wang},
title = {Development and test of highly accurate endpoint free energy methods.
2: Prediction of logarithm of \emph{n}-octanol-water partition coefficient
(logP) for druglike molecules using {MM-PBSA} method},
journal = {J. Comput. Chem.},
volume = {44},
number = {13},
pages = {1300--1311},
year = {2023},
url = {https://doi.org/10.1002/jcc.27086},
doi = {10.1002/JCC.27086},
timestamp = {Sat, 29 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SunHHMW23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SunHPHB23,
author = {Xiaobo Sun and
Thomas Hansen and
Jordi Poater and
Trevor A. Hamlin and
Friedrich Matthias Bickelhaupt},
title = {Rational design of iron catalysts for {C-X} bond activation},
journal = {J. Comput. Chem.},
volume = {44},
number = {4},
pages = {495--505},
year = {2023},
url = {https://doi.org/10.1002/jcc.26818},
doi = {10.1002/JCC.26818},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SunHPHB23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SutharM23,
author = {Sonam Suthar and
Kartik Chandra Mondal},
title = {Open shell versus closed shell bonding interaction in cyclopropane
derivatives: {EDA-NOCV} analyses},
journal = {J. Comput. Chem.},
volume = {44},
number = {28},
pages = {2184--2211},
year = {2023},
url = {https://doi.org/10.1002/jcc.27190},
doi = {10.1002/JCC.27190},
timestamp = {Sun, 24 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SutharM23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TaoualiANC23,
author = {Walid Taouali and
Kamel Alimi and
Asma Sindhoo Nangraj and
Mark E. Casida},
title = {Density-functional theory {(DFT)} and time-dependent {DFT} study of
the chemical and physical origins of key photoproperties of end-group
derivatives of a nonfullerene acceptor molecule for bulk heterojunction
organic solar cells},
journal = {J. Comput. Chem.},
volume = {44},
number = {27},
pages = {2130--2148},
year = {2023},
url = {https://doi.org/10.1002/jcc.27186},
doi = {10.1002/JCC.27186},
timestamp = {Sun, 24 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TaoualiANC23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TehraniACRTVAH23,
author = {Alireza Tehrani and
James S. M. Anderson and
Debajit Chakraborty and
Juan I. Rodriguez{-}Hernandez and
David C. Thompson and
Toon Verstraelen and
Paul W. Ayers and
Farnaz Heidar{-}Zadeh},
title = {An information-theoretic approach to basis-set fitting of electron
densities and other non-negative functions},
journal = {J. Comput. Chem.},
volume = {44},
number = {25},
pages = {1998--2015},
year = {2023},
url = {https://doi.org/10.1002/jcc.27170},
doi = {10.1002/JCC.27170},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TehraniACRTVAH23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TemelTK23,
author = {M{\"{u}}tesir Temel and
Omer Tayfuroglu and
Abdulkadir Kocak},
title = {The performance of {ANI-ML} potentials for ligand-n(H\({}_{\mbox{2}}\)O)
interaction energies and estimation of hydration free energies from
end-point {MD} simulations},
journal = {J. Comput. Chem.},
volume = {44},
number = {4},
pages = {559--569},
year = {2023},
url = {https://doi.org/10.1002/jcc.27022},
doi = {10.1002/JCC.27022},
timestamp = {Sat, 25 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/TemelTK23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ThomasHargreavesLCPB23,
author = {Lewis R. Thomas{-}Hargreaves and
Yu{-}Qian Liu and
Zhongma Cui and
Sudip Pan and
Magnus R. Buchner},
title = {Bonding situations in tricoordinated beryllium phenyl complexes},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {397--405},
year = {2023},
url = {https://doi.org/10.1002/jcc.26950},
doi = {10.1002/JCC.26950},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ThomasHargreavesLCPB23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TianXJT23,
author = {Hao Tian and
Sian Xiao and
Xi Jiang and
Peng Tao},
title = {PASSerRank: Prediction of allosteric sites with learning to rank},
journal = {J. Comput. Chem.},
volume = {44},
number = {28},
pages = {2223--2229},
year = {2023},
url = {https://doi.org/10.1002/jcc.27193},
doi = {10.1002/JCC.27193},
timestamp = {Tue, 07 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TianXJT23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Tikhonov23,
author = {Denis S. Tikhonov},
title = {Metadynamics simulations with Bohmian-style bias potential},
journal = {J. Comput. Chem.},
volume = {44},
number = {21},
pages = {1771--1775},
year = {2023},
url = {https://doi.org/10.1002/jcc.27125},
doi = {10.1002/JCC.27125},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Tikhonov23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TomecekLS23,
author = {Josef Tomecek and
Cen Li and
Georg Schreckenbach},
title = {Actinium coordination chemistry: {A} density functional theory study
with monodentate and bidentate ligands},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {334--345},
year = {2023},
url = {https://doi.org/10.1002/jcc.26929},
doi = {10.1002/JCC.26929},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TomecekLS23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TsunedaSHTT23,
author = {Takao Tsuneda and
Hiroki Sumitomo and
Masatoshi Hasebe and
Takuro Tsutsumi and
Tetsuya Taketsugu},
title = {Reactive orbital energy theory serving a theoretical foundation for
the electronic theory of organic chemistry},
journal = {J. Comput. Chem.},
volume = {44},
number = {2},
pages = {93--104},
year = {2023},
url = {https://doi.org/10.1002/jcc.27017},
doi = {10.1002/JCC.27017},
timestamp = {Fri, 10 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/TsunedaSHTT23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/UddinACMKJIIOAEH23,
author = {Md. Jaish Uddin and
Hasina Akhter and
Urmi Chowdhury and
Jannatul Mawah and
Sanzida Tul Karim and
Mohammad Jomel and
Md. Sirajul Islam and
Mohammad Raqibul Islam and
Latifa Afrin Bhuiyan Onin and
Md. Ackas Ali and
Faiyaz Md. Efaz and
Mohammad A. Halim},
title = {Large scale peptide screening against main protease of {SARS} CoV-2},
journal = {J. Comput. Chem.},
volume = {44},
number = {8},
pages = {887--901},
year = {2023},
url = {https://doi.org/10.1002/jcc.27050},
doi = {10.1002/JCC.27050},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/UddinACMKJIIOAEH23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/UgandiR23,
author = {Mihkel Ugandi and
Michael Roemelt},
title = {A configuration-based heatbath-CI for spin-adapted multireference
electronic structure calculations with large active spaces},
journal = {J. Comput. Chem.},
volume = {44},
number = {31},
pages = {2374--2390},
year = {2023},
url = {https://doi.org/10.1002/jcc.27203},
doi = {10.1002/JCC.27203},
timestamp = {Wed, 01 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/UgandiR23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/UslerKBS23,
author = {Adrian L. Usler and
Dennis Kemp and
Alexander Bonkowski and
Roger A. De Souza},
title = {A general expression for the statistical error in a diffusion coefficient
obtained from a solid-state molecular-dynamics simulation},
journal = {J. Comput. Chem.},
volume = {44},
number = {14},
pages = {1347--1359},
year = {2023},
url = {https://doi.org/10.1002/jcc.27090},
doi = {10.1002/JCC.27090},
timestamp = {Wed, 17 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/UslerKBS23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ValdesCP23,
author = {{\'{A}}lvaro Vald{\'{e}}s and
Adriana Cabrera{-}Ram{\'{\i}}rez and
Rita Prosmiti},
title = {Confining CO\({}_{\mbox{2}}\) inside sI clathrate-hydrates: The impact
of the CO\({}_{\mbox{2}}\)-water interaction on quantized dynamics},
journal = {J. Comput. Chem.},
volume = {44},
number = {17},
pages = {1587--1598},
year = {2023},
url = {https://doi.org/10.1002/jcc.27110},
doi = {10.1002/JCC.27110},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ValdesCP23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VornwegWJ23,
author = {Johannes R. Vornweg and
Mario Wolter and
Christoph R. Jacob},
title = {A simple and consistent quantum-chemical fragmentation scheme for
proteins that includes two-body contributions},
journal = {J. Comput. Chem.},
volume = {44},
number = {18},
pages = {1634--1644},
year = {2023},
url = {https://doi.org/10.1002/jcc.27114},
doi = {10.1002/JCC.27114},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VornwegWJ23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VorosM23,
author = {D{\'{o}}ra V{\"{o}}r{\"{o}}s and
Sebastian Mai},
title = {Excited states of ortho-nitrobenzaldehyde as a challenging case for
single- and multi-reference electronic structure theory},
journal = {J. Comput. Chem.},
volume = {44},
number = {14},
pages = {1381--1394},
year = {2023},
url = {https://doi.org/10.1002/jcc.27093},
doi = {10.1002/JCC.27093},
timestamp = {Wed, 17 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VorosM23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Vyboishchikov23,
author = {Sergei F. Vyboishchikov},
title = {A quick solvation energy estimator based on electronegativity equalization},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {307--318},
year = {2023},
url = {https://doi.org/10.1002/jcc.26894},
doi = {10.1002/JCC.26894},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Vyboishchikov23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Wang23,
author = {Kai Wang},
title = {Cr\({}_{\mbox{2}}\)Ge\emph{\({}_{\mbox{\emph{n}}}\)}\({}^{\mbox{-}}\)
(\emph{n} = 15-20) clusters with two Cr atoms exhibited antiferromagnetic
coupling},
journal = {J. Comput. Chem.},
volume = {44},
number = {19},
pages = {1667--1672},
year = {2023},
url = {https://doi.org/10.1002/jcc.27117},
doi = {10.1002/JCC.27117},
timestamp = {Fri, 21 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Wang23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangCTZW23,
author = {Chao Wang and
Lin Chen and
Wanxia Tang and
Bing Zhao and
Ruige Wang},
title = {Molecular basis of {RNA} recognition by {TBP} of {HIV-1} from multiple
molecular dynamics simulations and energy predictions},
journal = {J. Comput. Chem.},
volume = {44},
number = {13},
pages = {1291--1299},
year = {2023},
url = {https://doi.org/10.1002/jcc.27084},
doi = {10.1002/JCC.27084},
timestamp = {Sat, 29 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WangCTZW23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangFLZ23,
author = {Yu{-}Chen Wang and
Shishi Feng and
WanZhen Liang and
Yi Zhao},
title = {Comment on "A posteriori localization of many-body excited states
through simultaneous diagonalization"},
journal = {J. Comput. Chem.},
volume = {44},
number = {27},
pages = {2158--2159},
year = {2023},
url = {https://doi.org/10.1002/jcc.27188},
doi = {10.1002/JCC.27188},
timestamp = {Sun, 24 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WangFLZ23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WeiserCDBEF23,
author = {Jonas Weiser and
Jingjing Cui and
Rian D. Dewhurst and
Holger Braunschweig and
Bernd Engels and
Felipe Fantuzzi},
title = {Structure and bonding of proximity-enforced main-group dimers stabilized
by a rigid naphthyridine diimine ligand},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {456--467},
year = {2023},
url = {https://doi.org/10.1002/jcc.26994},
doi = {10.1002/JCC.26994},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WeiserCDBEF23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WeserHM23,
author = {Oskar Weser and
Bj{\"{o}}rn Hein{-}Janke and
Ricardo A. Mata},
title = {Automated handling of complex chemical structures in \emph{Z}-matrix
coordinates - The chemcoord library},
journal = {J. Comput. Chem.},
volume = {44},
number = {5},
pages = {710--726},
year = {2023},
url = {https://doi.org/10.1002/jcc.27029},
doi = {10.1002/JCC.27029},
timestamp = {Tue, 28 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/WeserHM23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WuKGBYJMM23,
author = {Yufeng Wu and
Jiajie Kang and
Wei Gao and
Mingshu Bi and
Dongcheng Yang and
Runlai Ji and
Qingwei Meng and
Cunfei Ma},
title = {A {DFT} and kinetic study: Is it possible to prepare epoxides without
catalysts using the in-situ generated peroxy radicals or peroxides
by one-step method?},
journal = {J. Comput. Chem.},
volume = {44},
number = {24},
pages = {1917--1927},
year = {2023},
url = {https://doi.org/10.1002/jcc.27172},
doi = {10.1002/JCC.27172},
timestamp = {Sat, 05 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WuKGBYJMM23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WuLSC23,
author = {Mincong Wu and
Jun Liao and
Zirui Shu and
Changjun Chen},
title = {Front Cover},
journal = {J. Comput. Chem.},
volume = {44},
number = {22},
pages = {C1},
year = {2023},
url = {https://doi.org/10.1002/jcc.27189},
doi = {10.1002/JCC.27189},
timestamp = {Fri, 21 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WuLSC23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WuLSC23a,
author = {Mincong Wu and
Jun Liao and
Zirui Shu and
Changjun Chen},
title = {Enhanced sampling in explicit solvent by deep learning module in {FSATOOL}},
journal = {J. Comput. Chem.},
volume = {44},
number = {22},
pages = {1845--1856},
year = {2023},
url = {https://doi.org/10.1002/jcc.27132},
doi = {10.1002/JCC.27132},
timestamp = {Fri, 21 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WuLSC23a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/XieSPLCZMTLM23,
author = {Zhaoxuan Xie and
Yinxuan Song and
Fangwen Peng and
Jianhao Li and
Yifan Cheng and
Lingzhi Zhang and
Yingjin Ma and
Yingqi Tian and
Zhen Luo and
Haibo Ma},
title = {Kylin 1.0: An ab-initio density matrix renormalization group quantum
chemistry program},
journal = {J. Comput. Chem.},
volume = {44},
number = {13},
pages = {1316--1328},
year = {2023},
url = {https://doi.org/10.1002/jcc.27085},
doi = {10.1002/JCC.27085},
timestamp = {Tue, 07 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/XieSPLCZMTLM23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/XuDZ23,
author = {Yu{-}Sheng Xu and
Dong Die and
Ben{-}Xia Zheng},
title = {Growth pattern and electronic and magnetic properties of Cr-doped
silver clusters},
journal = {J. Comput. Chem.},
volume = {44},
number = {29},
pages = {2284--2293},
year = {2023},
url = {https://doi.org/10.1002/jcc.27197},
doi = {10.1002/JCC.27197},
timestamp = {Sun, 24 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/XuDZ23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YanezOMA23,
author = {Manuel Y{\'{a}}{\~{n}}ez and
Filiberto Ort{\'{\i}}z{-}Chi and
Gabriel Merino and
Ibon Alkorta},
title = {Dismantlement of ammonia upon interaction with Be\({}_{\mbox{\emph{n}}}\)
(\emph{n} {\(\leq\)} 10) clusters},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {159--167},
year = {2023},
url = {https://doi.org/10.1002/jcc.26843},
doi = {10.1002/JCC.26843},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YanezOMA23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YarishGGRMG23,
author = {Dzvenymyra Yarish and
Sofiya Garkot and
Oleksandr O. Grygorenko and
Dmytro S. Radchenko and
Yurii S. Moroz and
Oleksandr Gurbych},
title = {Advancing molecular graphs with descriptors for the prediction of
chemical reaction yields},
journal = {J. Comput. Chem.},
volume = {44},
number = {2},
pages = {76--92},
year = {2023},
url = {https://doi.org/10.1002/jcc.27016},
doi = {10.1002/JCC.27016},
timestamp = {Tue, 07 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YarishGGRMG23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YashminMSS23,
author = {Farnaz Yashmin and
Lakhya Jyoti Mazumder and
Rohan Sharma and
Pankaz Kumar Sharma},
title = {Coordination of noble gases by alkali-metal-like superatom cation
Be\({}_{\mbox{3}}\)B\({}^{\mbox{+}}\)},
journal = {J. Comput. Chem.},
volume = {44},
number = {20},
pages = {1733--1739},
year = {2023},
url = {https://doi.org/10.1002/jcc.27122},
doi = {10.1002/JCC.27122},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YashminMSS23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YouC23,
author = {Wanli You and
Yuandao Chen},
title = {Exploring the inhibition mechanism of SARS-CoV-2 main protease by
ebselen: {A} molecular docking, molecular dynamics simulation and
{DFT} approach},
journal = {J. Comput. Chem.},
volume = {44},
number = {26},
pages = {2086--2095},
year = {2023},
url = {https://doi.org/10.1002/jcc.27181},
doi = {10.1002/JCC.27181},
timestamp = {Thu, 31 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YouC23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YuYLC23,
author = {Rui Yu and
Gai{-}ru Yan and
Yu{-}Qian Liu and
Zhong{-}hua Cui},
title = {Two-layer molecular rotors: {A} zinc dimer rotating over planar hypercoordinate
motifs},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {240--247},
year = {2023},
url = {https://doi.org/10.1002/jcc.26871},
doi = {10.1002/JCC.26871},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YuYLC23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZarneckaK23,
author = {Joanna M. Zarnecka and
Katarzyna H. Kaminska},
title = {{FRAGMENTISE:} {A} user-friendly, cross-platform tool to create and
analyze comprehensive small-molecule fragment databases},
journal = {J. Comput. Chem.},
volume = {44},
number = {26},
pages = {2096--2102},
year = {2023},
url = {https://doi.org/10.1002/jcc.27183},
doi = {10.1002/JCC.27183},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZarneckaK23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangBHGZ23,
author = {Congcong Zhang and
Han Bai and
Junyuan Hu and
Kai Guo and
Lili Zhao},
title = {Computationally rational design of metal-involving halogen bonds with
{\(\pi\)}-covalency: Structures and bonding analysis},
journal = {J. Comput. Chem.},
volume = {44},
number = {3},
pages = {480--488},
year = {2023},
url = {https://doi.org/10.1002/jcc.27036},
doi = {10.1002/JCC.27036},
timestamp = {Fri, 10 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ZhangBHGZ23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangZ23,
author = {Yingfeng Zhang and
Jian Zhao},
title = {A density fitting scheme for the fast evaluation of molecular electrostatic
potential},
journal = {J. Comput. Chem.},
volume = {44},
number = {7},
pages = {806--813},
year = {2023},
url = {https://doi.org/10.1002/jcc.27042},
doi = {10.1002/JCC.27042},
timestamp = {Wed, 03 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhangZ23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhaoKJTHM23,
author = {Mingtian Zhao and
Abhishek A. Kognole and
Sunhwan Jo and
Aoxiang Tao and
Anthony Hazel and
Alexander D. MacKerell Jr.},
title = {GPU-specific algorithms for improved solute sampling in grand canonical
Monte Carlo simulations},
journal = {J. Comput. Chem.},
volume = {44},
number = {20},
pages = {1719--1732},
year = {2023},
url = {https://doi.org/10.1002/jcc.27121},
doi = {10.1002/JCC.27121},
timestamp = {Fri, 21 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhaoKJTHM23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZschauZ23,
author = {Richard L. Zschau and
Martin Zacharias},
title = {Mechanism of \emph{{\(\beta\)}}-hairpin formation in AzoChignolin
and Chignolin},
journal = {J. Comput. Chem.},
volume = {44},
number = {9},
pages = {988--1001},
year = {2023},
url = {https://doi.org/10.1002/jcc.27059},
doi = {10.1002/JCC.27059},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZschauZ23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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