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@article{DBLP:journals/jcc/AaroenKR21,
author = {Ola Aar{\o}en and
Henrik Ki{\ae}r and
Enrico Riccardi},
title = {PyVisA: Visualization and Analysis of path sampling trajectories},
journal = {J. Comput. Chem.},
volume = {42},
number = {6},
pages = {435--446},
year = {2021},
url = {https://doi.org/10.1002/jcc.26467},
doi = {10.1002/JCC.26467},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AaroenKR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AhnS21,
author = {Dae{-}Hwan Ahn and
Jong{-}Won Song},
title = {Assessment of long-range corrected density functional theory on the
absorption and vibrationally resolved fluorescence spectrum of carbon
nanobelts},
journal = {J. Comput. Chem.},
volume = {42},
number = {7},
pages = {505--515},
year = {2021},
url = {https://doi.org/10.1002/jcc.26473},
doi = {10.1002/JCC.26473},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AhnS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Alonso-Gil21,
author = {Santiago Alonso{-}Gil},
title = {MonteCarbo: {A} software to generate and dock multifunctionalized
ring molecules},
journal = {J. Comput. Chem.},
volume = {42},
number = {21},
pages = {1526--1534},
year = {2021},
url = {https://doi.org/10.1002/jcc.26559},
doi = {10.1002/JCC.26559},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Alonso-Gil21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AmmarAL21,
author = {Abdallah Ammar and
Lorenzo Ugo Ancarani and
Arnaud Leclerc},
title = {A complex Gaussian approach to molecular photoionization},
journal = {J. Comput. Chem.},
volume = {42},
number = {32},
pages = {2294--2305},
year = {2021},
url = {https://doi.org/10.1002/jcc.26760},
doi = {10.1002/JCC.26760},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AmmarAL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AnderssonAFJ21,
author = {Rasmus Andersson and
Fabian {\AA}r{\'{e}}n and
Alejandro A. Franco and
Patrik Johansson},
title = {{CHAMPION:} Chalmers hierarchical atomic, molecular, polymeric and
ionic analysis toolkit},
journal = {J. Comput. Chem.},
volume = {42},
number = {23},
pages = {1632--1642},
year = {2021},
url = {https://doi.org/10.1002/jcc.26699},
doi = {10.1002/JCC.26699},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AnderssonAFJ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AndohISYO21,
author = {Yoshimichi Andoh and
Shin'ichi Ichikawa and
Tatsuya Sakashita and
Noriyuki Yoshii and
Susumu Okazaki},
title = {Algorithm to minimize {MPI} communications in the parallelized fast
multipole method combined with molecular dynamics calculations},
journal = {J. Comput. Chem.},
volume = {42},
number = {15},
pages = {1073--1087},
year = {2021},
url = {https://doi.org/10.1002/jcc.26524},
doi = {10.1002/JCC.26524},
timestamp = {Sun, 16 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AndohISYO21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AndreadiMEMKP21,
author = {Nikolai Andreadi and
Artem Mitrofanov and
Artem Eliseev and
Petr Matveev and
Stepan Kalmykov and
Vladimir Petrov},
title = {PyRad: {A} software shell for simulating radiolysis with Qball package},
journal = {J. Comput. Chem.},
volume = {42},
number = {13},
pages = {944--950},
year = {2021},
url = {https://doi.org/10.1002/jcc.26509},
doi = {10.1002/JCC.26509},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AndreadiMEMKP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ArroyueloVM21,
author = {Agustina Arroyuelo and
Jorge A. Vila and
Osvaldo A. Martin},
title = {Exploring the quality of protein structural models from a Bayesian
perspective},
journal = {J. Comput. Chem.},
volume = {42},
number = {21},
pages = {1466--1474},
year = {2021},
url = {https://doi.org/10.1002/jcc.26556},
doi = {10.1002/JCC.26556},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ArroyueloVM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ArrueP21,
author = {Lily Arru{\'{e}} and
Ricardo Pino{-}Rios},
title = {On the stability and chemical bond of noble gas halide cations NgX+
(Ng = He - Rn; {X} = {F} - {I)}},
journal = {J. Comput. Chem.},
volume = {42},
number = {2},
pages = {124--129},
year = {2021},
url = {https://doi.org/10.1002/jcc.26440},
doi = {10.1002/JCC.26440},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ArrueP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BaiBYZC21,
author = {Yuwen Bai and
Bayaer Buren and
Zijiang Yang and
Boyi Zhou and
Maodu Chen},
title = {Feshbach resonances in {D} + HD(v = 1, j = 0) reaction at low collision
energies},
journal = {J. Comput. Chem.},
volume = {42},
number = {32},
pages = {2334--2340},
year = {2021},
url = {https://doi.org/10.1002/jcc.26763},
doi = {10.1002/JCC.26763},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BaiBYZC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BankiewiczKM21,
author = {Barbara Bankiewicz and
Stephan Kupfer and
Piotr Matczak},
title = {Tuning the metal-ligand bond in the {\(\sigma\)}-complexes of stannylenes
and azabenzenes},
journal = {J. Comput. Chem.},
volume = {42},
number = {29},
pages = {2103--2115},
year = {2021},
url = {https://doi.org/10.1002/jcc.26741},
doi = {10.1002/JCC.26741},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/BankiewiczKM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BatesLC21,
author = {Thomas G. Bates and
Jurgens Hendrik de Lange and
Ignacy Cukrowski},
title = {The CH{\(\cdot\)}{\(\cdot\)}{\(\cdot\)}HC interaction in biphenyl
is a delocalized, molecular-wide and entirely non-classical interaction:
Results from {FALDI} analysis},
journal = {J. Comput. Chem.},
volume = {42},
number = {10},
pages = {706--718},
year = {2021},
url = {https://doi.org/10.1002/jcc.26491},
doi = {10.1002/JCC.26491},
timestamp = {Thu, 31 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BatesLC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BeckRNB21,
author = {Michael Edmund Beck and
Christoph Riplinger and
Frank Neese and
Giovanni Bistoni},
title = {Unraveling individual host-guest interactions in molecular recognition
from first principles quantum mechanics: Insights into the nature
of nicotinic acetylcholine receptor agonist binding},
journal = {J. Comput. Chem.},
volume = {42},
number = {5},
pages = {293--302},
year = {2021},
url = {https://doi.org/10.1002/jcc.26454},
doi = {10.1002/JCC.26454},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BeckRNB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BedfordPDG21,
author = {John T. Bedford and
Jennifer Poutsma and
Norou Diawara and
Lesley H. Greene},
title = {The nature of persistent interactions in two model {\(\beta\)}-grasp
proteins reveals the advantage of symmetry in stability},
journal = {J. Comput. Chem.},
volume = {42},
number = {9},
pages = {600--607},
year = {2021},
url = {https://doi.org/10.1002/jcc.26477},
doi = {10.1002/JCC.26477},
timestamp = {Thu, 18 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/BedfordPDG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BlasiakBCGB21,
author = {Bartosz Blasiak and
Joanna D. Bednarska and
Marta Choluj and
Robert W. G{\'{o}}ra and
Wojciech Bartkowiak},
title = {Cover Image},
journal = {J. Comput. Chem.},
volume = {42},
number = {6},
pages = {C1},
year = {2021},
url = {https://doi.org/10.1002/jcc.26245},
doi = {10.1002/JCC.26245},
timestamp = {Wed, 16 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/BlasiakBCGB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BlasiakBCGB21a,
author = {Bartosz Blasiak and
Joanna D. Bednarska and
Marta Choluj and
Robert W. G{\'{o}}ra and
Wojciech Bartkowiak},
title = {Ab initio effective one-electron potential operators: Applications
for charge-transfer energy in effective fragment potentials},
journal = {J. Comput. Chem.},
volume = {42},
number = {6},
pages = {398--411},
year = {2021},
url = {https://doi.org/10.1002/jcc.26462},
doi = {10.1002/JCC.26462},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BlasiakBCGB21a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BrabecBKXLV21,
author = {Jiri Brabec and
Jan Brandejs and
Karol Kowalski and
Sotiris S. Xantheas and
{\"{O}}rs Legeza and
Libor Veis},
title = {Massively parallel quantum chemical density matrix renormalization
group method},
journal = {J. Comput. Chem.},
volume = {42},
number = {8},
pages = {534--544},
year = {2021},
url = {https://doi.org/10.1002/jcc.26476},
doi = {10.1002/JCC.26476},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BrabecBKXLV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BremondOPCSFSA21,
author = {{\'{E}}ric Br{\'{e}}mond and
Alistar Ottochian and
{\'{A}}ngel J. P{\'{e}}rez{-}Jim{\'{e}}nez and
Ilaria Ciofini and
Giovanni Scalmani and
Michael J. Frisch and
Juan Carlos Sancho{-}Garc{\'{\i}}a and
Carlo Adamo},
title = {Cover Image},
journal = {J. Comput. Chem.},
volume = {42},
number = {14},
year = {2021},
url = {https://doi.org/10.1002/jcc.26543},
doi = {10.1002/JCC.26543},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BremondOPCSFSA21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BremondOPCSFSA21a,
author = {{\'{E}}ric Br{\'{e}}mond and
Alistar Ottochian and
{\'{A}}ngel J. P{\'{e}}rez{-}Jim{\'{e}}nez and
Ilaria Ciofini and
Giovanni Scalmani and
Michael J. Frisch and
Juan Carlos Sancho{-}Garc{\'{\i}}a and
Carlo Adamo},
title = {Assessing challenging intra- and inter-molecular charge-transfer excitations
energies with double-hybrid density functionals},
journal = {J. Comput. Chem.},
volume = {42},
number = {14},
pages = {970--981},
year = {2021},
url = {https://doi.org/10.1002/jcc.26517},
doi = {10.1002/JCC.26517},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BremondOPCSFSA21a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BrownMTBV21,
author = {Kristopher Brown and
Yasheng Maimaiti and
Kai Trepte and
Thomas Bligaard and
Johannes Voss},
title = {{MCML:} Combining physical constraints with experimental data for
a multi-purpose meta-generalized gradient approximation},
journal = {J. Comput. Chem.},
volume = {42},
number = {28},
pages = {2004--2013},
year = {2021},
url = {https://doi.org/10.1002/jcc.26732},
doi = {10.1002/JCC.26732},
timestamp = {Tue, 05 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BrownMTBV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CaoHVF21,
author = {Yixiang X. Cao and
Mathew D. Halls and
Tati Reddy Vadicherla and
Richard A. Friesner},
title = {Pseudospectral implementations of long-range corrected density functional
theory},
journal = {J. Comput. Chem.},
volume = {42},
number = {29},
pages = {2089--2102},
year = {2021},
url = {https://doi.org/10.1002/jcc.26739},
doi = {10.1002/JCC.26739},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/CaoHVF21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Casanova-PaezG21,
author = {Marcos Casanova{-}P{\'{a}}ez and
Lars Goerigk},
title = {Global double hybrids do not work for charge transfer: {A} comment
on "Double hybrids and time-dependent density functional theory: An
implementation and benchmark on charge transfer excited states"},
journal = {J. Comput. Chem.},
volume = {42},
number = {8},
pages = {528--533},
year = {2021},
url = {https://doi.org/10.1002/jcc.26478},
doi = {10.1002/JCC.26478},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Casanova-PaezG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CasierSBPBLR21,
author = {Bastien Casier and
Mauricio Chagas da Silva and
Michael Badawi and
Fabien Pascale and
Tom{\'{a}}s Bucko and
S{\'{e}}bastien Leb{\`{e}}gue and
Dario Rocca},
title = {Hybrid localized graph kernel for machine learning energy-related
properties of molecules and solids},
journal = {J. Comput. Chem.},
volume = {42},
number = {20},
pages = {1390--1401},
year = {2021},
url = {https://doi.org/10.1002/jcc.26550},
doi = {10.1002/JCC.26550},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CasierSBPBLR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CastilloRM21,
author = {Roxana M. del Castillo and
Estrella Ramos and
Ana Mart{\'{\i}}nez},
title = {Interaction of graphene with antipsychotic drugs: Is there any charge
transfer process?},
journal = {J. Comput. Chem.},
volume = {42},
number = {1},
pages = {60--65},
year = {2021},
url = {https://doi.org/10.1002/jcc.26433},
doi = {10.1002/JCC.26433},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CastilloRM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChanDCT21,
author = {Wallace K. B. Chan and
Debarati DasGupta and
Heather A. Carlson and
John R. Traynor},
title = {Mixed-solvent molecular dynamics simulation-based discovery of a putative
allosteric site on regulator of {G} protein signaling 4},
journal = {J. Comput. Chem.},
volume = {42},
number = {30},
pages = {2170--2180},
year = {2021},
url = {https://doi.org/10.1002/jcc.26747},
doi = {10.1002/JCC.26747},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ChanDCT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChaoX21,
author = {Zhen Chao and
Dexuan Xie},
title = {Cover Image},
journal = {J. Comput. Chem.},
volume = {42},
number = {27},
pages = {i},
year = {2021},
url = {https://doi.org/10.1002/jcc.26749},
doi = {10.1002/JCC.26749},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChaoX21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChaoX21a,
author = {Zhen Chao and
Dexuan Xie},
title = {An improved Poisson-Nernst-Planck ion channel model and numerical
studies on effects of boundary conditions, membrane charges, and bulk
concentrations},
journal = {J. Comput. Chem.},
volume = {42},
number = {27},
pages = {1929--1943},
year = {2021},
url = {https://doi.org/10.1002/jcc.26723},
doi = {10.1002/JCC.26723},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChaoX21a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChenJHW21,
author = {Jianfu Chen and
Menglei Jia and
Peijun Hu and
Haifeng Wang},
title = {{CATKINAS:} {A} large-scale catalytic microkinetic analysis software
for mechanism auto-analysis and catalyst screening},
journal = {J. Comput. Chem.},
volume = {42},
number = {5},
pages = {379--391},
year = {2021},
url = {https://doi.org/10.1002/jcc.26464},
doi = {10.1002/JCC.26464},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChenJHW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChilkuriN21,
author = {Vijay Gopal Chilkuri and
Frank Neese},
title = {Comparison of many-particle representations for selected-CI {I:} {A}
tree based approach},
journal = {J. Comput. Chem.},
volume = {42},
number = {14},
pages = {982--1005},
year = {2021},
url = {https://doi.org/10.1002/jcc.26518},
doi = {10.1002/JCC.26518},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChilkuriN21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChiricoSGBCP21,
author = {Nicola Chirico and
Alessandro Sangion and
Paola Gramatica and
Linda Bertato and
Ilaria Casartelli and
Ester Papa},
title = {QSARINS-Chem standalone version: {A} new platform-independent software
to profile chemicals for physico-chemical properties, fate, and toxicity},
journal = {J. Comput. Chem.},
volume = {42},
number = {20},
pages = {1452--1460},
year = {2021},
url = {https://doi.org/10.1002/jcc.26551},
doi = {10.1002/JCC.26551},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChiricoSGBCP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CrowetBBSLD21,
author = {Jean{-}Marc Crowet and
S{\'{e}}bastien Buchoux and
Nicolas Belloy and
Catherine Sarazin and
Laurence Lins and
Manuel Dauchez},
title = {{LIMONADA:} {A} database dedicated to the simulation of biological
membranes},
journal = {J. Comput. Chem.},
volume = {42},
number = {14},
pages = {1028--1033},
year = {2021},
url = {https://doi.org/10.1002/jcc.26511},
doi = {10.1002/JCC.26511},
timestamp = {Sun, 16 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CrowetBBSLD21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CuestaRTRM21,
author = {Sebasti{\'{a}}n Adolfo Cuesta and
Luis Rinc{\'{o}}n and
Fernando Javier Torres and
Vladimir Rodriguez and
Jos{\'{e}} Ram{\'{o}}n Mora},
title = {A computational study of the reaction mechanism involved in the fast
cleavage of an unconstrained amide bond assisted by an amine intramolecular
nucleophilic attack},
journal = {J. Comput. Chem.},
volume = {42},
number = {12},
pages = {818--826},
year = {2021},
url = {https://doi.org/10.1002/jcc.26501},
doi = {10.1002/JCC.26501},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CuestaRTRM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DeFeverMDCM21,
author = {Ryan S. DeFever and
Ray A. Matsumoto and
Alexander W. Dowling and
Peter T. Cummings and
Edward J. Maginn},
title = {MoSDeF Cassandra: {A} complete Python interface for the Cassandra
Monte Carlo software},
journal = {J. Comput. Chem.},
volume = {42},
number = {18},
pages = {1321--1331},
year = {2021},
url = {https://doi.org/10.1002/jcc.26544},
doi = {10.1002/JCC.26544},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DeFeverMDCM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Dias-da-SilvaCC21,
author = {Gabriela Dias{-}da{-}Silva and
Rodrigo L. O. R. Cunha and
Mauricio D. Coutinho{-}Neto},
title = {Equilibrium between tri- and tetra-coordinate chalcogenuranes is critical
for cysteine protease inhibition},
journal = {J. Comput. Chem.},
volume = {42},
number = {17},
pages = {1225--1235},
year = {2021},
url = {https://doi.org/10.1002/jcc.26535},
doi = {10.1002/JCC.26535},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Dias-da-SilvaCC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DoiTA21,
author = {Hideo Doi and
Kazuaki Z. Takahashi and
Takeshi Aoyagi},
title = {Searching for local order parameters to classify water structures
at triple points},
journal = {J. Comput. Chem.},
volume = {42},
number = {24},
pages = {1720--1727},
year = {2021},
url = {https://doi.org/10.1002/jcc.26707},
doi = {10.1002/JCC.26707},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DoiTA21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DongHNKL21,
author = {Hieu C. Dong and
Thi H. Ho and
Thu M. Nguyen and
Yoshiyuki Kawazoe and
Hung M. Le},
title = {Dissociation of hydrogen peroxide in water and methanol through a
biased molecular dynamics investigation},
journal = {J. Comput. Chem.},
volume = {42},
number = {19},
pages = {1344--1353},
year = {2021},
url = {https://doi.org/10.1002/jcc.26539},
doi = {10.1002/JCC.26539},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DongHNKL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DonyapourHD21,
author = {Nazanin Donyapour and
Matthew J. Hirn and
Alex Dickson},
title = {ClassicalGSG: Prediction of logP using classical molecular force fields
and geometric scattering for graphs},
journal = {J. Comput. Chem.},
volume = {42},
number = {14},
pages = {1006--1017},
year = {2021},
url = {https://doi.org/10.1002/jcc.26519},
doi = {10.1002/JCC.26519},
timestamp = {Sun, 16 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DonyapourHD21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DruchokYGM21,
author = {Maksym Druchok and
Dzvenymyra Yarish and
Oleksandr Gurbych and
Mykola Maksymenko},
title = {Toward efficient generation, correction, and properties control of
unique drug-like structures},
journal = {J. Comput. Chem.},
volume = {42},
number = {11},
pages = {746--760},
year = {2021},
url = {https://doi.org/10.1002/jcc.26494},
doi = {10.1002/JCC.26494},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DruchokYGM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DuttaSK21,
author = {Moumita Dutta and
Hemant Kumar Srivastava and
Akshai Kumar},
title = {Rational design of pincer-nickel complexes for catalytic cyanomethylation
of benzaldehyde: {A} systematic {DFT} study},
journal = {J. Comput. Chem.},
volume = {42},
number = {24},
pages = {1728--1735},
year = {2021},
url = {https://doi.org/10.1002/jcc.26708},
doi = {10.1002/JCC.26708},
timestamp = {Thu, 12 Aug 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DuttaSK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EbisawaTT21,
author = {Shuichi Ebisawa and
Takuro Tsutsumi and
Tetsuya Taketsugu},
title = {Cover Image},
journal = {J. Comput. Chem.},
volume = {42},
number = {1},
pages = {i},
year = {2021},
url = {https://doi.org/10.1002/jcc.26225},
doi = {10.1002/JCC.26225},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/EbisawaTT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EbisawaTT21a,
author = {Shuichi Ebisawa and
Takuro Tsutsumi and
Tetsuya Taketsugu},
title = {Geometric analysis of anharmonic downward distortion following paths},
journal = {J. Comput. Chem.},
volume = {42},
number = {1},
pages = {27--39},
year = {2021},
url = {https://doi.org/10.1002/jcc.26430},
doi = {10.1002/JCC.26430},
timestamp = {Fri, 25 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/EbisawaTT21a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EfazITATASPIH21,
author = {Faiyaz Md. Efaz and
Shafiqul Islam and
Shafi Ahmad Talukder and
Shaila Akter and
Md. Zakaria Tashrif and
Md. Ackas Ali and
Md. Abu Sufian and
Md. Rimon Parves and
Md. Jahirul Islam and
Mohammad A. Halim},
title = {Repurposing fusion inhibitor peptide against SARS-CoV-2},
journal = {J. Comput. Chem.},
volume = {42},
number = {32},
pages = {2283--2293},
year = {2021},
url = {https://doi.org/10.1002/jcc.26758},
doi = {10.1002/JCC.26758},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/EfazITATASPIH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EidiVKL21,
author = {Mohammadreza Eidi and
Mohsen Vafaee and
Hamed Koochaki Kelardeh and
Alexandra Landsman},
title = {High-order harmonic generation by static coherent states method in
single-electron atomic and molecular systems},
journal = {J. Comput. Chem.},
volume = {42},
number = {18},
pages = {1312--1320},
year = {2021},
url = {https://doi.org/10.1002/jcc.26549},
doi = {10.1002/JCC.26549},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/EidiVKL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EvarestovPT21,
author = {Robert A. Evarestov and
Andrej I. Panin and
Yuri S. Tverjanovich},
title = {Argentophillic interactions in argentum chalcogenides: First principles
calculations and topological analysis of electron density},
journal = {J. Comput. Chem.},
volume = {42},
number = {4},
pages = {242--247},
year = {2021},
url = {https://doi.org/10.1002/jcc.26451},
doi = {10.1002/JCC.26451},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/EvarestovPT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FeldtB21,
author = {Milica Feldt and
Alex Brown},
title = {Assessment of local coupled cluster methods for excited states of
BODIPY/Aza-BODIPY families},
journal = {J. Comput. Chem.},
volume = {42},
number = {3},
pages = {144--155},
year = {2021},
url = {https://doi.org/10.1002/jcc.26442},
doi = {10.1002/JCC.26442},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FeldtB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FlachsenbergR21,
author = {Florian Flachsenberg and
Matthias Rarey},
title = {LSLOpt: An open-source implementation of the step-length controlled
{LSL-BFGS} algorithm},
journal = {J. Comput. Chem.},
volume = {42},
number = {15},
pages = {1095--1100},
year = {2021},
url = {https://doi.org/10.1002/jcc.26522},
doi = {10.1002/JCC.26522},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FlachsenbergR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FrazeeM21,
author = {Nicolas Frazee and
Blake Mertz},
title = {Intramolecular interactions play key role in stabilization of pHLIP
at acidic conditions},
journal = {J. Comput. Chem.},
volume = {42},
number = {25},
pages = {1809--1816},
year = {2021},
url = {https://doi.org/10.1002/jcc.26719},
doi = {10.1002/JCC.26719},
timestamp = {Wed, 01 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FrazeeM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FujimoriKT21,
author = {Toshikazu Fujimori and
Masato Kobayashi and
Tetsuya Taketsugu},
title = {Energy-based automatic determination of buffer region in the divide-and-conquer
second-order M{\o}ller-Plesset perturbation theory},
journal = {J. Comput. Chem.},
volume = {42},
number = {9},
pages = {620--629},
year = {2021},
url = {https://doi.org/10.1002/jcc.26486},
doi = {10.1002/JCC.26486},
timestamp = {Fri, 14 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FujimoriKT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FujimotoNY21,
author = {Kazushi Fujimoto and
Tetsuro Nagai and
Tsuyoshi Yamaguchi},
title = {Momentum removal to obtain the position-dependent diffusion constant
in constrained molecular dynamics simulation},
journal = {J. Comput. Chem.},
volume = {42},
number = {30},
pages = {2136--2144},
year = {2021},
url = {https://doi.org/10.1002/jcc.26742},
doi = {10.1002/JCC.26742},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FujimotoNY21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GangopadhyayWN21,
author = {Ananya Gangopadhyay and
Simon Winberg and
Kevin J. Naidoo},
title = {Anisotropic numerical potentials for coarse-grained modeling from
high-speed multidimensional lookup table and interpolation algorithms},
journal = {J. Comput. Chem.},
volume = {42},
number = {10},
pages = {666--675},
year = {2021},
url = {https://doi.org/10.1002/jcc.26487},
doi = {10.1002/JCC.26487},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GangopadhyayWN21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Garcia-RatesBN21,
author = {Miquel Garcia{-}Rat{\'{e}}s and
Ute Becker and
Frank Neese},
title = {Implicit solvation in domain based pair natural orbital coupled cluster
{(DLPNO-CCSD)} theory},
journal = {J. Comput. Chem.},
volume = {42},
number = {27},
pages = {1959--1973},
year = {2021},
url = {https://doi.org/10.1002/jcc.26726},
doi = {10.1002/JCC.26726},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Garcia-RatesBN21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GarciaZFS21,
author = {Victor Garc{\'{\i}}a and
David Zorrilla and
Manuel Fern{\'{a}}ndez and
Jes{\'{u}}s S{\'{a}}nchez{-}M{\'{a}}rquez},
title = {Property-oriented basis sets for computation of atomization energies},
journal = {J. Comput. Chem.},
volume = {42},
number = {30},
pages = {2154--2162},
year = {2021},
url = {https://doi.org/10.1002/jcc.26745},
doi = {10.1002/JCC.26745},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/GarciaZFS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GeindreAP21,
author = {Hugo Geindre and
Abdul{-}Rahman Allouche and
Daniel Pel{\'{a}}ez},
title = {Non long-range corrected density functionals incorrectly describe
the intensity of the C{\unicode{63743}}H stretching band in polycyclic
aromatic hydrocarbons},
journal = {J. Comput. Chem.},
volume = {42},
number = {14},
pages = {1018--1027},
year = {2021},
url = {https://doi.org/10.1002/jcc.26520},
doi = {10.1002/JCC.26520},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GeindreAP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Gieseking21,
author = {Rebecca L. M. Gieseking},
title = {A new release of {MOPAC} incorporating the {INDO/S} semiempirical
model with {CI} excited states},
journal = {J. Comput. Chem.},
volume = {42},
number = {5},
pages = {365--378},
year = {2021},
url = {https://doi.org/10.1002/jcc.26455},
doi = {10.1002/JCC.26455},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Gieseking21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GomezFRC21,
author = {Tatiana Gomez and
Patricio Fuentealba and
Andr{\'{e}}s Robles{-}Navarro and
Carlos C{\'{a}}rdenas},
title = {Links among the Fukui potential, the alchemical hardness and the local
hardness of an atom in a molecule},
journal = {J. Comput. Chem.},
volume = {42},
number = {23},
pages = {1681--1688},
year = {2021},
url = {https://doi.org/10.1002/jcc.26705},
doi = {10.1002/JCC.26705},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GomezFRC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GorantlaPM21,
author = {Sai Manoj N. V. T. Gorantla and
Pattiyil Parameswaran and
Kartik Chandra Mondal},
title = {Cover Image},
journal = {J. Comput. Chem.},
volume = {42},
number = {16},
year = {2021},
url = {https://doi.org/10.1002/jcc.26691},
doi = {10.1002/JCC.26691},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GorantlaPM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GorantlaPM21a,
author = {Sai Manoj N. V. T. Gorantla and
Pattiyil Parameswaran and
Kartik Chandra Mondal},
title = {Stabilization of group 14 elements {E} = C, Si, Ge by hetero-bileptic
ligands cAAC, MCOn with push-pull mechanism},
journal = {J. Comput. Chem.},
volume = {42},
number = {16},
pages = {1159--1177},
year = {2021},
url = {https://doi.org/10.1002/jcc.26530},
doi = {10.1002/JCC.26530},
timestamp = {Sun, 12 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/GorantlaPM21a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GreshP21,
author = {Nohad Gresh and
David Perahia},
title = {Multimolecular complexes of the phosphodiester anion with Zn(II) or
Mg(II) and water molecules - Preliminary validations of a polarizable
potential by ab initio quantum chemistry},
journal = {J. Comput. Chem.},
volume = {42},
number = {20},
pages = {1430--1446},
year = {2021},
url = {https://doi.org/10.1002/jcc.26555},
doi = {10.1002/JCC.26555},
timestamp = {Thu, 29 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GreshP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GuiJL21,
author = {Shaojun Gui and
Ling Jiang and
Zhi{-}Feng Liu},
title = {Evolution of the linker in microhydrated hydrogen dinitrate anions:
From {H+} to {H5O2+}},
journal = {J. Comput. Chem.},
volume = {42},
number = {21},
pages = {1514--1525},
year = {2021},
url = {https://doi.org/10.1002/jcc.26560},
doi = {10.1002/JCC.26560},
timestamp = {Thu, 29 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GuiJL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HaghshenasKFT21,
author = {Hamed Haghshenas and
Bita Kaviani and
Monireh Firouzeh and
Hossein Tavakol},
title = {Developing a variation of 3D-QSAR/MD method in drug design},
journal = {J. Comput. Chem.},
volume = {42},
number = {13},
pages = {917--929},
year = {2021},
url = {https://doi.org/10.1002/jcc.26514},
doi = {10.1002/JCC.26514},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HaghshenasKFT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HassanC21,
author = {Mosavverul Hassan and
Evangelos A. Coutsias},
title = {Protein secondary structure motifs: {A} kinematic construction},
journal = {J. Comput. Chem.},
volume = {42},
number = {5},
pages = {271--292},
year = {2021},
url = {https://doi.org/10.1002/jcc.26448},
doi = {10.1002/JCC.26448},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HassanC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HayesB21,
author = {Ryan L. Hayes and
Charles L. Brooks III},
title = {A strategy for proline and glycine mutations to proteins with alchemical
free energy calculations},
journal = {J. Comput. Chem.},
volume = {42},
number = {15},
pages = {1088--1094},
year = {2021},
url = {https://doi.org/10.1002/jcc.26525},
doi = {10.1002/JCC.26525},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HayesB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HenkelM21,
author = {Pascal Henkel and
Doreen Mollenhauer},
title = {Uncertainty of exchange-correlation functionals in density functional
theory calculations for lithium-based solid electrolytes on the case
study of lithium phosphorus oxynitride},
journal = {J. Comput. Chem.},
volume = {42},
number = {18},
pages = {1283--1295},
year = {2021},
url = {https://doi.org/10.1002/jcc.26546},
doi = {10.1002/JCC.26546},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HenkelM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HigoTFY21,
author = {Junichi Higo and
Hajime Takashima and
Yoshifumi Fukunishi and
Atsushi Yoshimori},
title = {Generalized-ensemble method study: {A} helix-mimetic compound inhibits
protein-protein interaction by long-range and short-range intermolecular
interactions},
journal = {J. Comput. Chem.},
volume = {42},
number = {14},
pages = {956--969},
year = {2021},
url = {https://doi.org/10.1002/jcc.26516},
doi = {10.1002/JCC.26516},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HigoTFY21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HoffmannD21,
author = {Marvin Hoffmann and
Andreas Dreuw},
title = {Deciphering excited state properties utilizing algebraic diagrammatic
construction schemes of decreasing order},
journal = {J. Comput. Chem.},
volume = {42},
number = {11},
pages = {793--800},
year = {2021},
url = {https://doi.org/10.1002/jcc.26499},
doi = {10.1002/JCC.26499},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HoffmannD21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HokmiSG21,
author = {Samaneh Hokmi and
Sadegh Salehzadeh and
Yasin Gholiee},
title = {The comparison of structure, nature of bond, and electronic transitions
in [M({\(\eta\)}5-Cp)({\(\eta\)}5-C60Me5)] {(M} = Fe2+, Ru2+, Os2+)
hybrids and corresponding metallocenes; a theoretical study},
journal = {J. Comput. Chem.},
volume = {42},
number = {19},
pages = {1354--1363},
year = {2021},
url = {https://doi.org/10.1002/jcc.26542},
doi = {10.1002/JCC.26542},
timestamp = {Thu, 29 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HokmiSG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HutchesonPMKH21,
author = {Anders Hutcheson and
Alexander Christian Paul and
Rolf Heilemann Myhre and
Henrik Koch and
Ida{-}Marie H{\o}yvik},
title = {Describing ground and excited state potential energy surfaces for
molecular photoswitches using coupled cluster models},
journal = {J. Comput. Chem.},
volume = {42},
number = {20},
pages = {1419--1429},
year = {2021},
url = {https://doi.org/10.1002/jcc.26553},
doi = {10.1002/JCC.26553},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HutchesonPMKH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IshiokaMTNTT21,
author = {Sora Ishioka and
Itsuki Miyazato and
Lauren Takahashi and
Thanh Nhat Nguyen and
Toshiaki Taniike and
Keisuke Takahashi},
title = {Unveiling gas-phase oxidative coupling of methane via data analysis},
journal = {J. Comput. Chem.},
volume = {42},
number = {20},
pages = {1447--1451},
year = {2021},
url = {https://doi.org/10.1002/jcc.26554},
doi = {10.1002/JCC.26554},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/IshiokaMTNTT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IuchiK21,
author = {Satoru Iuchi and
Nobuaki Koga},
title = {A model electronic Hamiltonian to describe low-lying d-d and metal-to-ligand
charge-transfer excited states of [Fe(bpy)3]2+},
journal = {J. Comput. Chem.},
volume = {42},
number = {3},
pages = {166--179},
year = {2021},
url = {https://doi.org/10.1002/jcc.26444},
doi = {10.1002/JCC.26444},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/IuchiK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JablonskiK21,
author = {Miroslaw Jablonski and
Tadeusz M. Krygowski},
title = {Dependence of the substituent energy on the level of theory},
journal = {J. Comput. Chem.},
volume = {42},
number = {29},
pages = {2079--2088},
year = {2021},
url = {https://doi.org/10.1002/jcc.26738},
doi = {10.1002/JCC.26738},
timestamp = {Wed, 16 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/JablonskiK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JagerS21,
author = {Marc J{\"{a}}ger and
Rolf Sch{\"{a}}fer},
title = {Variation of the optical properties with size and composition of small,
isolated CdxSey+ clusters},
journal = {J. Comput. Chem.},
volume = {42},
number = {5},
pages = {303--309},
year = {2021},
url = {https://doi.org/10.1002/jcc.26456},
doi = {10.1002/JCC.26456},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JagerS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JharaplaMV21,
author = {Prathap Kumar Jharapla and
Subrata Mondal and
Ganapathy Vaitheeswaran},
title = {Comparative {DFT} study of vibrational, electronic, and optical properties
of energetic alkali metal salts based on nitrogen-rich 5-aminotetrazole},
journal = {J. Comput. Chem.},
volume = {42},
number = {3},
pages = {180--191},
year = {2021},
url = {https://doi.org/10.1002/jcc.26445},
doi = {10.1002/JCC.26445},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JharaplaMV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JiaGM21,
author = {Xiangyu Jia and
Hu Ge and
Ye Mei},
title = {Free energy change estimation: The Divide and Conquer {MBAR} method},
journal = {J. Comput. Chem.},
volume = {42},
number = {17},
pages = {1204--1211},
year = {2021},
url = {https://doi.org/10.1002/jcc.26533},
doi = {10.1002/JCC.26533},
timestamp = {Tue, 15 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JiaGM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Jimenez-Gravalos21,
author = {Fernando Jim{\'{e}}nez{-}Gr{\'{a}}valos and
Miguel Gallegos and
{\'{A}}ngel Mart{\'{\i}}n Pend{\'{a}}s and
Alexander S. Novikov},
title = {Challenging the electrostatic {\(\sigma\)}-hole picture of halogen
bonding using minimal models and the interacting quantum atoms approach},
journal = {J. Comput. Chem.},
volume = {42},
number = {10},
pages = {676--687},
year = {2021},
url = {https://doi.org/10.1002/jcc.26488},
doi = {10.1002/JCC.26488},
timestamp = {Thu, 08 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Jimenez-Gravalos21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JungKKTKMINIIFS21,
author = {Jaewoon Jung and
Chigusa Kobayashi and
Kento Kasahara and
Cheng Tan and
Akiyoshi Kuroda and
Kazuo Minami and
Shigeru Ishiduki and
Tatsuo Nishiki and
Hikaru Inoue and
Yutaka Ishikawa and
Michael Feig and
Yuji Sugita},
title = {New parallel computing algorithm of molecular dynamics for extremely
huge scale biological systems},
journal = {J. Comput. Chem.},
volume = {42},
number = {4},
pages = {231--241},
year = {2021},
url = {https://doi.org/10.1002/jcc.26450},
doi = {10.1002/JCC.26450},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JungKKTKMINIIFS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Kacka-ZychJ21,
author = {Agnieszka Kacka{-}Zych and
Radomir Jasinski},
title = {Understanding the molecular mechanism of {\(\gamma\)}-elimination
of nitrous acid in the framework of the molecular electron density
theory},
journal = {J. Comput. Chem.},
volume = {42},
number = {17},
pages = {1195--1203},
year = {2021},
url = {https://doi.org/10.1002/jcc.26532},
doi = {10.1002/JCC.26532},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Kacka-ZychJ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KapakayalaN21,
author = {Anji Babu Kapakayala and
Nisanth N. Nair},
title = {Boosting the conformational sampling by combining replica exchange
with solute tempering and well-sliced metadynamics},
journal = {J. Comput. Chem.},
volume = {42},
number = {31},
pages = {2233--2240},
year = {2021},
url = {https://doi.org/10.1002/jcc.26752},
doi = {10.1002/JCC.26752},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KapakayalaN21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KarGSPS21,
author = {Moumita Kar and
Atish Ghosh and
Ritabrata Sarkar and
Sougata Pal and
Pranab Sarkar},
title = {Arene and functionalized arene based two dimensional organic-inorganic
hybrid perovskites for photovoltaic applications},
journal = {J. Comput. Chem.},
volume = {42},
number = {27},
pages = {1982--1990},
year = {2021},
url = {https://doi.org/10.1002/jcc.26731},
doi = {10.1002/JCC.26731},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KarGSPS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KarpovPTT21,
author = {Valerii V. Karpov and
Aleksandra M. Puzyk and
Peter M. Tolstoy and
Elena Yu. Tupikina},
title = {Hydration of selenolate moiety: Ab initio investigation of properties
of O-H{\(\cdots\)}Se(-) hydrogen bonds in CH3Se(-){\(\cdots\)}(H2O)n
clusters},
journal = {J. Comput. Chem.},
volume = {42},
number = {28},
pages = {2014--2023},
year = {2021},
url = {https://doi.org/10.1002/jcc.26733},
doi = {10.1002/JCC.26733},
timestamp = {Tue, 05 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KarpovPTT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KartonS21,
author = {Amir Karton and
Peter R. Spackman},
title = {Evaluation of density functional theory for a large and diverse set
of organic and inorganic equilibrium structures},
journal = {J. Comput. Chem.},
volume = {42},
number = {22},
pages = {1590--1601},
year = {2021},
url = {https://doi.org/10.1002/jcc.26698},
doi = {10.1002/JCC.26698},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KartonS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KhajePashaGG21,
author = {Ehsan Rahmatizad KhajePasha and
Stefan Goedecker and
S. Alireza Ghasemi},
title = {New strontium titanate polymorphs under high pressure},
journal = {J. Comput. Chem.},
volume = {42},
number = {10},
pages = {699--705},
year = {2021},
url = {https://doi.org/10.1002/jcc.26490},
doi = {10.1002/JCC.26490},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KhajePashaGG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KhatriDKS21,
author = {Vikas Khatri and
Harender S. Dhattarwal and
Hemant K. Kashyap and
Gurmeet Singh},
title = {First-principles based theoretical investigation of impact of polyolefin
structure on photooxidation behavior},
journal = {J. Comput. Chem.},
volume = {42},
number = {24},
pages = {1710--1719},
year = {2021},
url = {https://doi.org/10.1002/jcc.26702},
doi = {10.1002/JCC.26702},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KhatriDKS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KianiDLP21,
author = {Pirouz Kiani and
Elaine S. Dodsworth and
A. B. P. Lever and
William J. Pietro},
title = {Modeling ligand electrochemical parameters by repulsion-corrected
eigenvalues},
journal = {J. Comput. Chem.},
volume = {42},
number = {17},
pages = {1236--1242},
year = {2021},
url = {https://doi.org/10.1002/jcc.26536},
doi = {10.1002/JCC.26536},
timestamp = {Tue, 15 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KianiDLP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KleinFP21,
author = {Johanna Klein and
Paul Fleurat{-}Lessard and
Julien Pilm{\'{e}}},
title = {New insights in chemical reactivity from quantum chemical topology},
journal = {J. Comput. Chem.},
volume = {42},
number = {12},
pages = {840--854},
year = {2021},
url = {https://doi.org/10.1002/jcc.26504},
doi = {10.1002/JCC.26504},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KleinFP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KoehlOD21,
author = {Patrice Koehl and
Henri Orland and
Marc Delarue},
title = {Parameterizing elastic network models to capture the dynamics of proteins},
journal = {J. Comput. Chem.},
volume = {42},
number = {23},
pages = {1643--1661},
year = {2021},
url = {https://doi.org/10.1002/jcc.26701},
doi = {10.1002/JCC.26701},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KoehlOD21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KogutGTL21,
author = {Mateusz Kogut and
Zhou Gong and
Chun Tang and
Adam Liwo},
title = {Pseudopotentials for coarse-grained cross-link-assisted modeling of
protein structures},
journal = {J. Comput. Chem.},
volume = {42},
number = {29},
pages = {2054--2067},
year = {2021},
url = {https://doi.org/10.1002/jcc.26736},
doi = {10.1002/JCC.26736},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KogutGTL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KondoSRRS21,
author = {Tomomi Kondo and
Takehiko Sasaki and
Sergi Ruiz{-}Barragan and
Jordi Ribas{-}Ari{\~{n}}o and
Motoyuki Shiga},
title = {Refined metadynamics through canonical sampling using time-invariant
bias potential: {A} study of polyalcohol dehydration in hot acidic
solutions},
journal = {J. Comput. Chem.},
volume = {42},
number = {3},
pages = {156--165},
year = {2021},
url = {https://doi.org/10.1002/jcc.26443},
doi = {10.1002/JCC.26443},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KondoSRRS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KondoSS21,
author = {Tomomi Kondo and
Takehiko Sasaki and
Motoyuki Shiga},
title = {Cover Image},
journal = {J. Comput. Chem.},
volume = {42},
number = {25},
pages = {i},
year = {2021},
url = {https://doi.org/10.1002/jcc.26730},
doi = {10.1002/JCC.26730},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KondoSS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KondoSS21a,
author = {Tomomi Kondo and
Takehiko Sasaki and
Motoyuki Shiga},
title = {The mechanism of sorbitol dehydration in hot acidic solutions},
journal = {J. Comput. Chem.},
volume = {42},
number = {25},
pages = {1783--1791},
year = {2021},
url = {https://doi.org/10.1002/jcc.26710},
doi = {10.1002/JCC.26710},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KondoSS21a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KonovalovSP21,
author = {Anton Konovalov and
Benjamin C. B. Symons and
Paul L. A. Popelier},
title = {On the many-body nature of intramolecular forces in {FFLUX} and its
implications},
journal = {J. Comput. Chem.},
volume = {42},
number = {2},
pages = {107--116},
year = {2021},
url = {https://doi.org/10.1002/jcc.26438},
doi = {10.1002/JCC.26438},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KonovalovSP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KotowskiSRS21,
author = {Krzysztof Kotowski and
Tomasz Smolarczyk and
Irena Roterman{-}Konieczna and
Katarzyna Stapor},
title = {ProteinUnet - An efficient alternative to SPIDER3-single for sequence-based
prediction of protein secondary structures},
journal = {J. Comput. Chem.},
volume = {42},
number = {1},
pages = {50--59},
year = {2021},
url = {https://doi.org/10.1002/jcc.26432},
doi = {10.1002/JCC.26432},
timestamp = {Fri, 14 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KotowskiSRS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KwapienGDBHG21,
author = {Karolina Kwapien and
Laurent Gavara and
Jean{-}Denis Docquier and
Doroth{\'{e}}e Berthomieu and
Jean{-}Fran{\c{c}}ois Hernandez and
Nohad Gresh},
title = {Intermolecular interactions of the extended recognition site of {VIM-2}
metallo-{\(\beta\)}-lactamase with 1, 2, 4-triazole-3-thione inhibitors.
Validations of a polarizable molecular mechanics potential by ab initio
{QC}},
journal = {J. Comput. Chem.},
volume = {42},
number = {2},
pages = {86--106},
year = {2021},
url = {https://doi.org/10.1002/jcc.26437},
doi = {10.1002/JCC.26437},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KwapienGDBHG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LaiL21,
author = {San Kiong Lai and
Chong Chiat Lim},
title = {Neutral gold clusters studied by the isothermal Brownian-type molecular
dynamics and metadynamics molecular dynamics simulations},
journal = {J. Comput. Chem.},
volume = {42},
number = {5},
pages = {310--325},
year = {2021},
url = {https://doi.org/10.1002/jcc.26457},
doi = {10.1002/JCC.26457},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LaiL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LaplazaCCCA21,
author = {Rub{\'{e}}n Laplaza and
Carlos C{\'{a}}rdenas and
Patrick Chaquin and
Julia Contreras{-}Garcia and
Paul W. Ayers},
title = {Orbital energies and nuclear forces in {DFT:} Interpretation and validation},
journal = {J. Comput. Chem.},
volume = {42},
number = {5},
pages = {334--343},
year = {2021},
url = {https://doi.org/10.1002/jcc.26459},
doi = {10.1002/JCC.26459},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LaplazaCCCA21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LaunB21,
author = {Joachim Laun and
Thomas Bredow},
title = {BSSE-corrected consistent Gaussian basis sets of triple-zeta valence
with polarization quality of the sixth period for solid-state calculations},
journal = {J. Comput. Chem.},
volume = {42},
number = {15},
pages = {1064--1072},
year = {2021},
url = {https://doi.org/10.1002/jcc.26521},
doi = {10.1002/JCC.26521},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LaunB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeeHHKMM21,
author = {In Seong Lee and
Jong{-}Kwon Ha and
Daeho Han and
Tae In Kim and
Sung Wook Moon and
Seung Kyu Min},
title = {PyUNIxMD: {A} Python-based excited state molecular dynamics package},
journal = {J. Comput. Chem.},
volume = {42},
number = {24},
pages = {1755--1766},
year = {2021},
url = {https://doi.org/10.1002/jcc.26711},
doi = {10.1002/JCC.26711},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LeeHHKMM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LevinaKT21,
author = {Elena O. Levina and
Maria G. Khrenova and
Vladimir G. Tsirelson},
title = {The explicit role of electron exchange in the hydrogen bonded molecular
complexes},
journal = {J. Comput. Chem.},
volume = {42},
number = {12},
pages = {870--882},
year = {2021},
url = {https://doi.org/10.1002/jcc.26507},
doi = {10.1002/JCC.26507},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LevinaKT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiHCJWWWZP21,
author = {Feng Li and
Weibo Han and
Zhi Cao and
Shilei Ji and
Haiyun Wang and
Lixia Wang and
Hong Wu and
Yuping Zhu and
Yong Pu},
title = {Two novel semiconducting {B2CO} monolayers with high carrier mobilities},
journal = {J. Comput. Chem.},
volume = {42},
number = {28},
pages = {2024--2030},
year = {2021},
url = {https://doi.org/10.1002/jcc.26735},
doi = {10.1002/JCC.26735},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiHCJWWWZP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiRFKA21,
author = {Musen Li and
Jeffrey R. Reimers and
Michael J. Ford and
Rika Kobayashi and
Roger D. Amos},
title = {Accurate prediction of the properties of materials using the {CAM-B3LYP}
density functional},
journal = {J. Comput. Chem.},
volume = {42},
number = {21},
pages = {1486--1497},
year = {2021},
url = {https://doi.org/10.1002/jcc.26558},
doi = {10.1002/JCC.26558},
timestamp = {Thu, 29 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiRFKA21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuGC21,
author = {Xiaorong Liu and
Xiping Gong and
Jianhan Chen},
title = {Accelerating atomistic simulations of proteins using multiscale enhanced
sampling with independent tempering},
journal = {J. Comput. Chem.},
volume = {42},
number = {5},
pages = {358--364},
year = {2021},
url = {https://doi.org/10.1002/jcc.26461},
doi = {10.1002/JCC.26461},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiuGC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Lopez-Carballeira21,
author = {Diego L{\'{o}}pez{-}Carballeira and
Tom{\'{a}}s Polcar},
title = {A new protocol for the identification of singlet fission sensitizers
through computational screening},
journal = {J. Comput. Chem.},
volume = {42},
number = {31},
pages = {2241--2249},
year = {2021},
url = {https://doi.org/10.1002/jcc.26753},
doi = {10.1002/JCC.26753},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Lopez-Carballeira21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LourencoEPBC21,
author = {Tuanan C. Louren{\c{c}}o and
Mahsa Ebadi and
Matthew J. Panzer and
Daniel Brandell and
Luciano T. Costa},
title = {A molecular dynamics study of a fully zwitterionic copolymer/ionic
liquid-based electrolyte: Li+ transport mechanisms and ionic interactions},
journal = {J. Comput. Chem.},
volume = {42},
number = {23},
pages = {1689--1703},
year = {2021},
url = {https://doi.org/10.1002/jcc.26706},
doi = {10.1002/JCC.26706},
timestamp = {Thu, 29 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LourencoEPBC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LubeckaL21,
author = {Emilia A. Lubecka and
Adam Liwo},
title = {{ESCASA:} Analytical estimation of atomic coordinates from coarse-grained
geometry for nuclear-magnetic-resonance-assisted protein structure
modeling. I. Backbone and H{\(\beta\)} protons},
journal = {J. Comput. Chem.},
volume = {42},
number = {22},
pages = {1579--1589},
year = {2021},
url = {https://doi.org/10.1002/jcc.26695},
doi = {10.1002/JCC.26695},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LubeckaL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LuiseWLC21,
author = {Davide Luise and
Liam Wilbraham and
Fr{\'{e}}d{\'{e}}ric Labat and
Ilaria Ciofini},
title = {Modeling UV-Vis spectra of low dimensional materials using electrostatic
embedding: The case of CdSe},
journal = {J. Comput. Chem.},
volume = {42},
number = {17},
pages = {1212--1224},
year = {2021},
url = {https://doi.org/10.1002/jcc.26534},
doi = {10.1002/JCC.26534},
timestamp = {Tue, 13 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LuiseWLC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LuyMPT21,
author = {Jan{-}Niclas Luy and
Mahlet Molla and
Lisa Pecher and
Ralf Tonner},
title = {Efficient hierarchical models for reactivity of organic layers on
semiconductor surfaces},
journal = {J. Comput. Chem.},
volume = {42},
number = {12},
pages = {827--839},
year = {2021},
url = {https://doi.org/10.1002/jcc.26503},
doi = {10.1002/JCC.26503},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LuyMPT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MaNH21,
author = {Zhifeng Ma and
Naoki Nakatani and
Masahiko Hada},
title = {Insights into the electronic structure and mechanism of norcarane
hydroxylation by OxoMn(V) porphyrin complexes: {A} density functional
theory study},
journal = {J. Comput. Chem.},
volume = {42},
number = {27},
pages = {1920--1928},
year = {2021},
url = {https://doi.org/10.1002/jcc.26715},
doi = {10.1002/JCC.26715},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MaNH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MahajanT21,
author = {Subhamoy Mahajan and
Tian Tang},
title = {Comment on "Martini force field for protonated polyethyleneimine"},
journal = {J. Comput. Chem.},
volume = {42},
number = {4},
pages = {261--263},
year = {2021},
url = {https://doi.org/10.1002/jcc.26453},
doi = {10.1002/JCC.26453},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MahajanT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MaoLGLHL21,
author = {Yuxia Mao and
Shiliang Li and
Bojie Gong and
Luhua Lai and
Gaoqi He and
Honglin Li},
title = {Cover Image},
journal = {J. Comput. Chem.},
volume = {42},
number = {30},
pages = {i},
year = {2021},
url = {https://doi.org/10.1002/jcc.26771},
doi = {10.1002/JCC.26771},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/MaoLGLHL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MaoLGLHL21a,
author = {Yuxia Mao and
Shiliang Li and
Bojie Gong and
Luhua Lai and
Gaoqi He and
Honglin Li},
title = {ePharmer: An integrated and graphical software for pharmacophore-based
virtual screening},
journal = {J. Comput. Chem.},
volume = {42},
number = {30},
pages = {2181--2195},
year = {2021},
url = {https://doi.org/10.1002/jcc.26743},
doi = {10.1002/JCC.26743},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/MaoLGLHL21a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Marti21,
author = {Sergio Mart{\'{\i}}},
title = {QMCube {(QM3):} An all-purpose suite for multiscale {QM/MM} calculations},
journal = {J. Comput. Chem.},
volume = {42},
number = {6},
pages = {447--457},
year = {2021},
url = {https://doi.org/10.1002/jcc.26465},
doi = {10.1002/JCC.26465},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Marti21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Martinez-ArayaM21,
author = {Jorge I. Mart{\'{\i}}nez{-}Araya and
Christophe Morell},
title = {The density polarization reveals directions of electron displacements
due to the substituent effect: Analysis performed on a metal-organic
Mo-Oxo catalyst},
journal = {J. Comput. Chem.},
volume = {42},
number = {16},
pages = {1118--1125},
year = {2021},
url = {https://doi.org/10.1002/jcc.26526},
doi = {10.1002/JCC.26526},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Martinez-ArayaM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Martinez-NunezB21,
author = {Emilio Mart{\'{\i}}nez{-}N{\'{u}}{\~{n}}ez and
George L. Barnes and
David R. Glowacki and
Sabine Kopec and
Daniel Pel{\'{a}}ez and
Aurelio Rodr{\'{\i}}guez and
Roberto Rodr{\'{\i}}guez{-}Fern{\'{a}}ndez and
Robin J. Shannon and
James J. P. Stewart and
Pablo G. Tahoces and
Saulo A. V{\'{a}}zquez},
title = {AutoMeKin2021: An open-source program for automated reaction discovery},
journal = {J. Comput. Chem.},
volume = {42},
number = {28},
pages = {2036--2048},
year = {2021},
url = {https://doi.org/10.1002/jcc.26734},
doi = {10.1002/JCC.26734},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Martinez-NunezB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Maszota-Zieleniak21,
author = {Martyna Maszota{-}Zieleniak and
Mateusz Marcisz and
Malgorzata M. Kogut and
Till Siebenmorgen and
Martin Zacharias and
Sergey A. Samsonov},
title = {Evaluation of replica exchange with repulsive scaling approach for
docking glycosaminoglycans},
journal = {J. Comput. Chem.},
volume = {42},
number = {15},
pages = {1040--1053},
year = {2021},
url = {https://doi.org/10.1002/jcc.26496},
doi = {10.1002/JCC.26496},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Maszota-Zieleniak21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MatheaR21,
author = {Tina Mathea and
Guntram Rauhut},
title = {Advances in vibrational configuration interaction theory - part 1:
Efficient calculation of vibrational angular momentum terms},
journal = {J. Comput. Chem.},
volume = {42},
number = {32},
pages = {2321--2333},
year = {2021},
url = {https://doi.org/10.1002/jcc.26762},
doi = {10.1002/JCC.26762},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MatheaR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MatyszczakZ21,
author = {Grzegorz Matyszczak and
Krzysztof Zberecki},
title = {Application of artificial neural network and global optimization techniques
for high throughput modeling of the crystal structure of stannites
and kesterites},
journal = {J. Comput. Chem.},
volume = {42},
number = {11},
pages = {740--745},
year = {2021},
url = {https://doi.org/10.1002/jcc.26493},
doi = {10.1002/JCC.26493},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MatyszczakZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MendanhaPOC21,
author = {Karinna Mendanha and
Richard Costa Prado and
Leonardo Bruno Assis Oliveira and
Guilherme Colherinhas},
title = {Molecular dynamic simulations, {GIAO-NMR} and {TD-DFT} spectroscopy
analyze for zwitterionic isoleucine (ILE)N, 1 {\(\leq\)} {N} {\(\leq\)}
6, in water solution},
journal = {J. Comput. Chem.},
volume = {42},
number = {5},
pages = {344--357},
year = {2021},
url = {https://doi.org/10.1002/jcc.26460},
doi = {10.1002/JCC.26460},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MendanhaPOC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MenzelKBGVB21,
author = {Jan Paul Menzel and
Martijn Kloppenburg and
Jelena Belic and
Huub J. M. de Groot and
Lucas Visscher and
Francesco Buda},
title = {Efficient workflow for the investigation of the catalytic cycle of
water oxidation catalysts: Combining GFN-xTB and density functional
theory},
journal = {J. Comput. Chem.},
volume = {42},
number = {26},
pages = {1885--1894},
year = {2021},
url = {https://doi.org/10.1002/jcc.26721},
doi = {10.1002/JCC.26721},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MenzelKBGVB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MerzoudGCM21,
author = {Lynda Merzoud and
Fr{\'{e}}d{\'{e}}ric Gu{\'{e}}gan and
Henry Chermette and
Christophe Morell},
title = {Understanding the intermolecular Diels-Alder cycloaddition promotion:
Activation strain model/energy decomposition analysis model and conceptual
density functional theory viewpoints},
journal = {J. Comput. Chem.},
volume = {42},
number = {19},
pages = {1364--1372},
year = {2021},
url = {https://doi.org/10.1002/jcc.26548},
doi = {10.1002/JCC.26548},
timestamp = {Thu, 29 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MerzoudGCM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Milovanovic21,
author = {Milan Milovanovic},
title = {Small lithium-chloride clusters: Superalkalis, superhalogens, supersalts
and nanocrystals},
journal = {J. Comput. Chem.},
volume = {42},
number = {26},
pages = {1895--1904},
year = {2021},
url = {https://doi.org/10.1002/jcc.26722},
doi = {10.1002/JCC.26722},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Milovanovic21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MkadmhSESKS21,
author = {Ahmed M. Mkadmh and
Zaki S. Safi and
Adnan A. Elkhaldy and
Richard J. Staples and
Savas Kaya and
Goncag{\"{u}}l Serdaroglu},
title = {Synthesis, identification, density functional and Hirshfeld surface
studies of 2, 2{\({'}\)}-disulfanediylbis(tetrahydro-4H-cyclopenta[d][1,
3, 2]dioxaphosphole-2-sulfide)},
journal = {J. Comput. Chem.},
volume = {42},
number = {26},
pages = {1873--1884},
year = {2021},
url = {https://doi.org/10.1002/jcc.26720},
doi = {10.1002/JCC.26720},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MkadmhSESKS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MrovecB21,
author = {Martin Mrovec and
J. A. Berger},
title = {A diagonalization-free optimization algorithm for solving Kohn-Sham
equations of closed-shell molecules},
journal = {J. Comput. Chem.},
volume = {42},
number = {7},
pages = {492--504},
year = {2021},
url = {https://doi.org/10.1002/jcc.26472},
doi = {10.1002/JCC.26472},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MrovecB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MuyaIPNC21,
author = {Jules Tshishimbi Muya and
Bienfait Kabuyaya Isamura and
Issofa Patouossa and
Minh Tho Nguyen and
Arnout Ceulemans},
title = {Structure, stability and bonding of the leapfrog B240, {\(\pm\)}1,
{\(\pm\)}2},
journal = {J. Comput. Chem.},
volume = {42},
number = {2},
pages = {72--80},
year = {2021},
url = {https://doi.org/10.1002/jcc.26434},
doi = {10.1002/JCC.26434},
timestamp = {Fri, 25 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/MuyaIPNC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NacereddineMMC21,
author = {Abdelmalek Khorief Nacereddine and
Lynda Merzoud and
Christophe Morell and
Henry Chermette},
title = {A computational investigation of the selectivity and mechanism of
the Lewis acid catalyzed oxa-Diels-Alder cycloaddition of substituted
diene with benzaldehyde},
journal = {J. Comput. Chem.},
volume = {42},
number = {18},
pages = {1296--1311},
year = {2021},
url = {https://doi.org/10.1002/jcc.26547},
doi = {10.1002/JCC.26547},
timestamp = {Tue, 15 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NacereddineMMC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NairAAP21,
author = {Akhil S. Nair and
Anakuthil Anoop and
Rajeev Ahuja and
Biswarup Pathak},
title = {Role of atomicity in the oxygen reduction reaction activity of platinum
sub nanometer clusters: {A} global optimization study},
journal = {J. Comput. Chem.},
volume = {42},
number = {27},
pages = {1944--1958},
year = {2021},
url = {https://doi.org/10.1002/jcc.26725},
doi = {10.1002/JCC.26725},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NairAAP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NakamuraUK21,
author = {Taiji Nakamura and
Tamotsu Uchiyama and
Takako Kudo},
title = {Comparison of group 14 elements in sp3 and sp2 environment by fragment
structure energy analysis},
journal = {J. Comput. Chem.},
volume = {42},
number = {25},
pages = {1817--1825},
year = {2021},
url = {https://doi.org/10.1002/jcc.26718},
doi = {10.1002/JCC.26718},
timestamp = {Wed, 01 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NakamuraUK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NakataniHFS21,
author = {Kaho Nakatani and
Masahiro Higashi and
Ryoichi Fukuda and
Hirofumi Sato},
title = {An analysis of valence electronic structure from a viewpoint of resonance
theory: Tautomerization of formamide and diazadiboretidine},
journal = {J. Comput. Chem.},
volume = {42},
number = {23},
pages = {1662--1669},
year = {2021},
url = {https://doi.org/10.1002/jcc.26703},
doi = {10.1002/JCC.26703},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NakataniHFS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NakovSRK21,
author = {Svetoslav Nakov and
Ekaterina Sobakinskaya and
Thomas Renger and
Johannes Kraus},
title = {{ARGOS:} An adaptive refinement goal-oriented solver for the linearized
Poisson-Boltzmann equation},
journal = {J. Comput. Chem.},
volume = {42},
number = {26},
pages = {1832--1860},
year = {2021},
url = {https://doi.org/10.1002/jcc.26716},
doi = {10.1002/JCC.26716},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NakovSRK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NanayakkaraTK21,
author = {Sadisha Nanayakkara and
Yunwen Tao and
Elfi Kraka},
title = {Comment on "Exploring nature and predicting strength of hydrogen bonds:
{A} correlation analysis between atoms-in-molecules descriptors, binding
energies, and energy components of symmetry-adapted perturbation theory"},
journal = {J. Comput. Chem.},
volume = {42},
number = {7},
pages = {516--521},
year = {2021},
url = {https://doi.org/10.1002/jcc.26475},
doi = {10.1002/JCC.26475},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NanayakkaraTK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Ngo21,
author = {Son Tung Ngo},
title = {Estimating the ligand-binding affinity via {\(\lambda\)}-dependent
umbrella sampling simulations},
journal = {J. Comput. Chem.},
volume = {42},
number = {2},
pages = {117--123},
year = {2021},
url = {https://doi.org/10.1002/jcc.26439},
doi = {10.1002/JCC.26439},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Ngo21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NguyenMFI21,
author = {Anh L. P. Nguyen and
Thomas G. Mason and
Benny D. Freeman and
Ekaterina I. Izgorodina},
title = {Prediction of lattice energy of benzene crystals: {A} robust theoretical
approach},
journal = {J. Comput. Chem.},
volume = {42},
number = {4},
pages = {248--260},
year = {2021},
url = {https://doi.org/10.1002/jcc.26452},
doi = {10.1002/JCC.26452},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NguyenMFI21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NhatSKN21,
author = {Pham Vu Nhat and
Nguyen Thanh Si and
Vitaly G. Kiselev and
Minh Tho Nguyen},
title = {Another look at energetically quasi-degenerate structures of the gold
cluster Au27q with q = 1, 0, -1},
journal = {J. Comput. Chem.},
volume = {42},
number = {30},
pages = {2145--2153},
year = {2021},
url = {https://doi.org/10.1002/jcc.26744},
doi = {10.1002/JCC.26744},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/NhatSKN21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NikitinML21,
author = {Alexei M. Nikitin and
Vladislava Milchevskaya and
Alexander Lyubartsev},
title = {To the fast calculation of the solvation free energy. Combining expanded
ensembles with {L2MC}},
journal = {J. Comput. Chem.},
volume = {42},
number = {11},
pages = {787--792},
year = {2021},
url = {https://doi.org/10.1002/jcc.26498},
doi = {10.1002/JCC.26498},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NikitinML21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OhnoKISW21,
author = {Koichi Ohno and
Naoki Kishimoto and
Takeaki Iwamoto and
Hiroko Satoh and
Hiromasa Watanabe},
title = {High performance global exploration of isomers and isomerization channels
on quantum chemical potential energy surface of {H5C2NO2}},
journal = {J. Comput. Chem.},
volume = {42},
number = {3},
pages = {192--204},
year = {2021},
url = {https://doi.org/10.1002/jcc.26446},
doi = {10.1002/JCC.26446},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OhnoKISW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PagolaFPPL21,
author = {Gabriel I. Pagola and
Marta B. Ferraro and
Patricio F. Provasi and
Stefano Pelloni and
Paolo Lazzeretti},
title = {Physical achirality in geometrically chiral rotamers of hydrazine
and boranylborane molecules},
journal = {J. Comput. Chem.},
volume = {42},
number = {25},
pages = {1772--1782},
year = {2021},
url = {https://doi.org/10.1002/jcc.26709},
doi = {10.1002/JCC.26709},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PagolaFPPL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PalPVSN21,
author = {Asit Pal and
Subhendu Pal and
Shivani Verma and
Motoyuki Shiga and
Nisanth N. Nair},
title = {Mean force based temperature accelerated sliced sampling: Efficient
reconstruction of high dimensional free energy landscapes},
journal = {J. Comput. Chem.},
volume = {42},
number = {28},
pages = {1996--2003},
year = {2021},
url = {https://doi.org/10.1002/jcc.26727},
doi = {10.1002/JCC.26727},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PalPVSN21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PalmeiroC21,
author = {Ra{\'{u}}l Palmeiro and
Obis Casta{\~{n}}o},
title = {[10]annulene: Electrocyclization mechanisms},
journal = {J. Comput. Chem.},
volume = {42},
number = {16},
pages = {1150--1158},
year = {2021},
url = {https://doi.org/10.1002/jcc.26529},
doi = {10.1002/JCC.26529},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PalmeiroC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ParkmanBM21,
author = {Jacob A. Parkman and
Caleb A. Barksdale and
David J. Michaelis},
title = {{CAN:} {A} new program to streamline preparation of molecular coordinate
files for molecular dynamics simulations},
journal = {J. Comput. Chem.},
volume = {42},
number = {28},
pages = {2031--2035},
year = {2021},
url = {https://doi.org/10.1002/jcc.26729},
doi = {10.1002/JCC.26729},
timestamp = {Tue, 05 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ParkmanBM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PechlanerDLRG21,
author = {Maria Pechlaner and
Andreas P. Dorta and
Zhixiong Lin and
Victor H. Rusu and
Wilfred F. van Gunsteren},
title = {A method to apply bond-angle constraints in molecular dynamics simulations},
journal = {J. Comput. Chem.},
volume = {42},
number = {6},
pages = {418--434},
year = {2021},
url = {https://doi.org/10.1002/jcc.26466},
doi = {10.1002/JCC.26466},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PechlanerDLRG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PechlanerOG21,
author = {Maria Pechlaner and
Chris Oostenbrink and
Wilfred F. van Gunsteren},
title = {On the use of multiple-time-step algorithms to save computing effort
in molecular dynamics simulations of proteins},
journal = {J. Comput. Chem.},
volume = {42},
number = {18},
pages = {1263--1282},
year = {2021},
url = {https://doi.org/10.1002/jcc.26541},
doi = {10.1002/JCC.26541},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PechlanerOG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PintoFPD21,
author = {{\'{E}}derson Sales Moreira Pinto and
Bruno C{\'{e}}sar Feltes and
Conrado Pedebos and
M{\'{a}}rcio Dorn},
title = {Modifying the catalytic preference of alpha-amylase toward n-alkanes
for bioremediation purposes using in silico strategies},
journal = {J. Comput. Chem.},
volume = {42},
number = {22},
pages = {1540--1551},
year = {2021},
url = {https://doi.org/10.1002/jcc.26562},
doi = {10.1002/JCC.26562},
timestamp = {Thu, 29 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PintoFPD21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PlatonenkoGPDD21,
author = {Alexander Platonenko and
Francesco Silvio Gentile and
Fabien Pascale and
Philippe D'Arco and
Roberto Dovesi},
title = {Interstitial carbon defects in silicon. {A} quantum mechanical characterization
through the infrared and Raman spectra},
journal = {J. Comput. Chem.},
volume = {42},
number = {12},
pages = {806--817},
year = {2021},
url = {https://doi.org/10.1002/jcc.26500},
doi = {10.1002/JCC.26500},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PlatonenkoGPDD21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PomogaevaT21,
author = {Anna V. Pomogaeva and
Alexey Y. Timoshkin},
title = {Influence of the solvent on the Lewis acidity of antimony pentahalides
and group 13 Lewis acids toward acetonitrile and pyridine},
journal = {J. Comput. Chem.},
volume = {42},
number = {25},
pages = {1792--1802},
year = {2021},
url = {https://doi.org/10.1002/jcc.26713},
doi = {10.1002/JCC.26713},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PomogaevaT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PopovKT21,
author = {Ilya V. Popov and
Timofei S. Kushnir and
Andre{\`{\i}} L. Tchougr{\'{e}}eff},
title = {Local perturbations of periodic systems. Chemisorption and point defects
by GoGreenGo},
journal = {J. Comput. Chem.},
volume = {42},
number = {32},
pages = {2352--2368},
year = {2021},
url = {https://doi.org/10.1002/jcc.26766},
doi = {10.1002/JCC.26766},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PopovKT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PrasadSMB21,
author = {Samarjeet Prasad and
Andrew C. Simmonett and
Rub{\'{e}}n Meana{-}Pa{\~{n}}eda and
Bernard R. Brooks},
title = {The Extended Eighth-Shell method for periodic boundary conditions
with rotational symmetry},
journal = {J. Comput. Chem.},
volume = {42},
number = {19},
pages = {1373--1383},
year = {2021},
url = {https://doi.org/10.1002/jcc.26545},
doi = {10.1002/JCC.26545},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PrasadSMB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PrasannaSGL21,
author = {Krishnamohan G. Prasanna and
Rahul Sunil and
Kapil Gupta and
Seung{-}Cheol Lee},
title = {DJMol: An open-source modeling platform for computational chemistry
and materials science with a Python interpreter},
journal = {J. Comput. Chem.},
volume = {42},
number = {29},
pages = {2116--2129},
year = {2021},
url = {https://doi.org/10.1002/jcc.26740},
doi = {10.1002/JCC.26740},
timestamp = {Sun, 22 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PrasannaSGL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PriyadarsiniM21,
author = {Adyasa Priyadarsini and
Bhabani S. Mallik},
title = {Comparative first principles-based molecular dynamics study of catalytic
mechanism and reaction energetics of water oxidation reaction on 2D-surface},
journal = {J. Comput. Chem.},
volume = {42},
number = {16},
pages = {1138--1149},
year = {2021},
url = {https://doi.org/10.1002/jcc.26528},
doi = {10.1002/JCC.26528},
timestamp = {Tue, 15 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PriyadarsiniM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RajasekharKC21,
author = {Sreerama Rajasekhar and
Ramanathan Karuppasamy and
Kaushik Chanda},
title = {Exploration of potential inhibitors for tuberculosis via structure-based
drug design, molecular docking, and molecular dynamics simulation
studies},
journal = {J. Comput. Chem.},
volume = {42},
number = {24},
pages = {1736--1749},
year = {2021},
url = {https://doi.org/10.1002/jcc.26712},
doi = {10.1002/JCC.26712},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RajasekharKC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RammCC21,
author = {Vicente Ramm and
Jehanzeb H. Chaudhry and
Christopher D. Cooper},
title = {Efficient mesh refinement for the Poisson-Boltzmann equation with
boundary elements},
journal = {J. Comput. Chem.},
volume = {42},
number = {12},
pages = {855--869},
year = {2021},
url = {https://doi.org/10.1002/jcc.26506},
doi = {10.1002/JCC.26506},
timestamp = {Wed, 07 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RammCC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RamosMJ21,
author = {Chloe Ramos and
Jeremiah Muehlbrad and
Benjamin G. Janesko},
title = {Density functionals with full nonlocal exchange, nonlocal rung-3.5
correlation, and {D3} dispersion: Combined accuracy for general main-group
thermochemistry, kinetics, and noncovalent interactions},
journal = {J. Comput. Chem.},
volume = {42},
number = {27},
pages = {1974--1981},
year = {2021},
url = {https://doi.org/10.1002/jcc.26728},
doi = {10.1002/JCC.26728},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RamosMJ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RapalloGGD21,
author = {Arnaldo Rapallo and
Roberto Gaspari and
Gianvito Grasso and
Andrea Danani},
title = {Extended diffusion theory: Recovering dynamics from biased/accelerated
molecular simulations},
journal = {J. Comput. Chem.},
volume = {42},
number = {9},
pages = {586--599},
year = {2021},
url = {https://doi.org/10.1002/jcc.26474},
doi = {10.1002/JCC.26474},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RapalloGGD21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RobertsonH21,
author = {Christopher Robertson and
Scott Habershon},
title = {Simple position and orientation preconditioning scheme for minimum
energy path calculations},
journal = {J. Comput. Chem.},
volume = {42},
number = {11},
pages = {761--770},
year = {2021},
url = {https://doi.org/10.1002/jcc.26495},
doi = {10.1002/JCC.26495},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RobertsonH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SadjadiMH21,
author = {Seyed Abdolreza Sadjadi and
Ch{\'{e}}rif F. Matta and
Ian P. Hamilton},
title = {Bonding and metastability for Group 12 dications},
journal = {J. Comput. Chem.},
volume = {42},
number = {1},
pages = {40--49},
year = {2021},
url = {https://doi.org/10.1002/jcc.26431},
doi = {10.1002/JCC.26431},
timestamp = {Fri, 25 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SadjadiMH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SafiW21,
author = {Zaki S. Safi and
Nuha Wazzan},
title = {Benchmark calculations of proton affinity and gas-phase basicity using
multilevel {(G4} and G3B3), {B3LYP} and {MP2} computational methods
of para-substituted benzaldehyde compounds},
journal = {J. Comput. Chem.},
volume = {42},
number = {16},
pages = {1106--1117},
year = {2021},
url = {https://doi.org/10.1002/jcc.26538},
doi = {10.1002/JCC.26538},
timestamp = {Tue, 15 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SafiW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SahuRB21,
author = {Nityananda Sahu and
Jeremy O. Richardson and
Robert Berger},
title = {Instanton calculations of tunneling splittings in chiral molecules},
journal = {J. Comput. Chem.},
volume = {42},
number = {4},
pages = {210--221},
year = {2021},
url = {https://doi.org/10.1002/jcc.26447},
doi = {10.1002/JCC.26447},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SahuRB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SaidHRAATH21,
author = {Ridha Ben Said and
Riadh Hanachi and
Seyfeddine Rahali and
Mohammed A. M. Alkhalifah and
Faisal Alresheedi and
Bahoueddine Tangour and
Majdi Hochlaf},
title = {Evaluation of a new series of pyrazole derivatives as a potent epidermal
growth factor receptor inhibitory activity: {QSAR} modeling using
quantum-chemical descriptors},
journal = {J. Comput. Chem.},
volume = {42},
number = {32},
pages = {2306--2320},
year = {2021},
url = {https://doi.org/10.1002/jcc.26761},
doi = {10.1002/JCC.26761},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SaidHRAATH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SalehEE21,
author = {Marwa A. Saleh and
Mohamed A. ElBadry and
Rogy R. Ezz Eldin},
title = {Novel 6-hydroxyquinolinone derivatives: Design, synthesis, antimicrobial
evaluation, in silico study and toxicity profiling},
journal = {J. Comput. Chem.},
volume = {42},
number = {22},
pages = {1561--1578},
year = {2021},
url = {https://doi.org/10.1002/jcc.26693},
doi = {10.1002/JCC.26693},
timestamp = {Thu, 29 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SalehEE21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Sanejouand21,
author = {Yves{-}Henri Sanejouand},
title = {Normal-mode driven exploration of protein domain motions},
journal = {J. Comput. Chem.},
volume = {42},
number = {31},
pages = {2250--2257},
year = {2021},
url = {https://doi.org/10.1002/jcc.26755},
doi = {10.1002/JCC.26755},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Sanejouand21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SantosRHB21,
author = {Lucas de Azevedo Santos and
Teodorico C. Ramalho and
Trevor A. Hamlin and
Friedrich Matthias Bickelhaupt},
title = {Cover Image},
journal = {J. Comput. Chem.},
volume = {42},
number = {10},
pages = {C1},
year = {2021},
url = {https://doi.org/10.1002/jcc.26515},
doi = {10.1002/JCC.26515},
timestamp = {Tue, 07 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SantosRHB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SantosRHB21a,
author = {Lucas de Azevedo Santos and
Teodorico C. Ramalho and
Trevor A. Hamlin and
Friedrich Matthias Bickelhaupt},
title = {Chalcogen bonds: Hierarchical ab initio benchmark and density functional
theory performance study},
journal = {J. Comput. Chem.},
volume = {42},
number = {10},
pages = {688--698},
year = {2021},
url = {https://doi.org/10.1002/jcc.26489},
doi = {10.1002/JCC.26489},
timestamp = {Tue, 07 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SantosRHB21a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SchaeferIW21,
author = {Anthony J. Schaefer and
Victoria M. Ingman and
Steven E. Wheeler},
title = {{SEQCROW:} {A} ChimeraX bundle to facilitate quantum chemical applications
to complex molecular systems},
journal = {J. Comput. Chem.},
volume = {42},
number = {24},
pages = {1750--1754},
year = {2021},
url = {https://doi.org/10.1002/jcc.26700},
doi = {10.1002/JCC.26700},
timestamp = {Thu, 12 Aug 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SchaeferIW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SchieschkeBDWHD21,
author = {Nils Schieschke and
Beatrix M. Bold and
Philipp M. Dohmen and
Daniel Wehl and
Marvin Hoffmann and
Andreas Dreuw and
Marcus Elstner and
Sebastian H{\"{o}}fener},
title = {Geometry dependence of excitonic couplings and the consequences for
configuration-space sampling},
journal = {J. Comput. Chem.},
volume = {42},
number = {20},
pages = {1402--1418},
year = {2021},
url = {https://doi.org/10.1002/jcc.26552},
doi = {10.1002/JCC.26552},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SchieschkeBDWHD21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SchmitzYSSH21,
author = {Gunnar Schmitz and
{\"{O}}zlem Y{\"{o}}nder and
Bastian Schnieder and
Rochus Schmid and
Christof H{\"{a}}ttig},
title = {An automatized workflow from molecular dynamic simulation to quantum
chemical methods to identify elementary reactions and compute reaction
constants},
journal = {J. Comput. Chem.},
volume = {42},
number = {32},
pages = {2264--2282},
year = {2021},
url = {https://doi.org/10.1002/jcc.26757},
doi = {10.1002/JCC.26757},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SchmitzYSSH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SchuhmannKS21,
author = {Fabian Schuhmann and
Vasili Korol and
Ilia A. Solov'yov},
title = {Introducing Pep McConst - {A} user-friendly peptide modeler for biophysical
applications},
journal = {J. Comput. Chem.},
volume = {42},
number = {8},
pages = {572--580},
year = {2021},
url = {https://doi.org/10.1002/jcc.26479},
doi = {10.1002/JCC.26479},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SchuhmannKS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ScodittiVDS21,
author = {Stefano Scoditti and
Vincenzo Vigna and
Eslam Dabbish and
Emilia Sicilia},
title = {Iodido equatorial ligands influence on the mechanism of action of
Pt(IV) and Pt(II) anti-cancer complexes: {A} {DFT} computational study},
journal = {J. Comput. Chem.},
volume = {42},
number = {9},
pages = {608--619},
year = {2021},
url = {https://doi.org/10.1002/jcc.26483},
doi = {10.1002/JCC.26483},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ScodittiVDS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SegattaNNGMG21,
author = {Francesco Segatta and
Artur Nenov and
Daniel R. Nascimento and
Niranjan Govind and
Shaul Mukamel and
Marco Garavelli},
title = {iSPECTRON: {A} simulation interface for linear and nonlinear spectra
with ab-initio quantum chemistry software},
journal = {J. Comput. Chem.},
volume = {42},
number = {9},
pages = {644--659},
year = {2021},
url = {https://doi.org/10.1002/jcc.26485},
doi = {10.1002/JCC.26485},
timestamp = {Tue, 23 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SegattaNNGMG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShaoPT21,
author = {Jingjing Shao and
Beate Paulus and
Jean Christophe Tremblay},
title = {Local current analysis on defective zigzag graphene nanoribbons devices
for biosensor material applications},
journal = {J. Comput. Chem.},
volume = {42},
number = {21},
pages = {1475--1485},
year = {2021},
url = {https://doi.org/10.1002/jcc.26557},
doi = {10.1002/JCC.26557},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ShaoPT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShenJZLZ21,
author = {Shaojie Shen and
Xinyue Jing and
Xueying Zhang and
Xiaoyan Li and
Yanli Zeng},
title = {The competition and cooperativity of hydrogen/halogen bond and {\(\pi\)}-hole
bond involving the heteronuclear ethylene analogues},
journal = {J. Comput. Chem.},
volume = {42},
number = {13},
pages = {908--916},
year = {2021},
url = {https://doi.org/10.1002/jcc.26513},
doi = {10.1002/JCC.26513},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ShenJZLZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShimoyamaY21,
author = {Hiromitsu Shimoyama and
Yasushige Yonezawa},
title = {Atomistic detailed free-energy landscape of intrinsically disordered
protein studied by multi-scale divide-and-conquer molecular dynamics
simulation},
journal = {J. Comput. Chem.},
volume = {42},
number = {1},
pages = {19--26},
year = {2021},
url = {https://doi.org/10.1002/jcc.26429},
doi = {10.1002/JCC.26429},
timestamp = {Fri, 25 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ShimoyamaY21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SimoneART21,
author = {Bruna Clara De Simone and
Marta Erminia Alberto and
Nino Russo and
Marirosa Toscano},
title = {Photophysical properties of heavy atom containing tetrasulfonyl phthalocyanines
as possible photosensitizers in photodynamic therapy},
journal = {J. Comput. Chem.},
volume = {42},
number = {25},
pages = {1803--1808},
year = {2021},
url = {https://doi.org/10.1002/jcc.26714},
doi = {10.1002/JCC.26714},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SimoneART21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Sixto-LopezM21,
author = {Yudibeth Sixto{-}L{\'{o}}pez and
Marlet Mart{\'{\i}}nez{-}Archundia},
title = {Drug repositioning to target {NSP15} protein on SARS-CoV-2 as possible
{COVID-19} treatment},
journal = {J. Comput. Chem.},
volume = {42},
number = {13},
pages = {897--907},
year = {2021},
url = {https://doi.org/10.1002/jcc.26512},
doi = {10.1002/JCC.26512},
timestamp = {Fri, 17 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/Sixto-LopezM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SpeelmanCKH21,
author = {Tom Speelman and
Ana V. Cunha and
R. K. Kathir and
Remco W. A. Havenith},
title = {Electronic couplings for singlet fission: Orbital choice and extrapolation
to the complete basis set limit},
journal = {J. Comput. Chem.},
volume = {42},
number = {5},
pages = {326--333},
year = {2021},
url = {https://doi.org/10.1002/jcc.26458},
doi = {10.1002/JCC.26458},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SpeelmanCKH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SugiyamaSM21,
author = {Kanami Sugiyama and
Kenichiro Saita and
Satoshi Maeda},
title = {A reaction route network for methanol decomposition on a Pt(111) surface},
journal = {J. Comput. Chem.},
volume = {42},
number = {30},
pages = {2163--2169},
year = {2021},
url = {https://doi.org/10.1002/jcc.26746},
doi = {10.1002/JCC.26746},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SugiyamaSM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SulkaD21,
author = {Martin Sulka and
Mat{\'{u}}s Dubeck{\'{y}}},
title = {Fragmentation of natural orbital occupation numbers-based diagnostic
of differential multireference character in complexes with hydrogen
bonds},
journal = {J. Comput. Chem.},
volume = {42},
number = {7},
pages = {475--483},
year = {2021},
url = {https://doi.org/10.1002/jcc.26470},
doi = {10.1002/JCC.26470},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SulkaD21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SunCCZ21,
author = {Han Sun and
Wei Chen and
Lin Chen and
Wenqing Zheng},
title = {Exploring the molecular basis of UG-rich {RNA} recognition by the
human splicing factor {TDP-43} using molecular dynamics simulation
and free energy calculation},
journal = {J. Comput. Chem.},
volume = {42},
number = {23},
pages = {1670--1680},
year = {2021},
url = {https://doi.org/10.1002/jcc.26704},
doi = {10.1002/JCC.26704},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SunCCZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SunCZYYW21,
author = {Tian{-}yu Sun and
Kai Chen and
Huakang Zhou and
Tingting You and
Penggang Yin and
Xiao Wang},
title = {Revisiting the effect of f-functions in predicting the right reaction
mechanism for hypervalent iodine reagents},
journal = {J. Comput. Chem.},
volume = {42},
number = {7},
pages = {470--474},
year = {2021},
url = {https://doi.org/10.1002/jcc.26469},
doi = {10.1002/JCC.26469},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SunCZYYW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TangSZWXW0S21,
author = {Zhen Tang and
Yanlin Song and
Shu Zhang and
Wei Wang and
Yuan Xu and
Di Wu and
Wei Wu and
Peifeng Su},
title = {XEDA, a fast and multipurpose energy decomposition analysis program},
journal = {J. Comput. Chem.},
volume = {42},
number = {32},
pages = {2341--2351},
year = {2021},
url = {https://doi.org/10.1002/jcc.26765},
doi = {10.1002/JCC.26765},
timestamp = {Thu, 25 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/TangSZWXW0S21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TanimotoTHYN21,
author = {Shoichi Tanimoto and
Koichi Tamura and
Shigehiko Hayashi and
Norio Yoshida and
Haruyuki Nakano},
title = {Cover Image},
journal = {J. Comput. Chem.},
volume = {42},
number = {8},
pages = {C1},
year = {2021},
url = {https://doi.org/10.1002/jcc.26502},
doi = {10.1002/JCC.26502},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TanimotoTHYN21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TanimotoTHYN21a,
author = {Shoichi Tanimoto and
Koichi Tamura and
Shigehiko Hayashi and
Norio Yoshida and
Haruyuki Nakano},
title = {A computational method to simulate global conformational changes of
proteins induced by cosolvent},
journal = {J. Comput. Chem.},
volume = {42},
number = {8},
pages = {552--563},
year = {2021},
url = {https://doi.org/10.1002/jcc.26481},
doi = {10.1002/JCC.26481},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TanimotoTHYN21a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TashiroIK21,
author = {Motomichi Tashiro and
Yutaka Imamura and
Michio Katouda},
title = {De novo generation of optically active small organic molecules using
Monte Carlo tree search combined with recurrent neural network},
journal = {J. Comput. Chem.},
volume = {42},
number = {3},
pages = {136--143},
year = {2021},
url = {https://doi.org/10.1002/jcc.26441},
doi = {10.1002/JCC.26441},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TashiroIK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TchougreeffPD21,
author = {Andre{\`{\i}} L. Tchougr{\'{e}}eff and
Evgeny Plekhanov and
Richard Dronskowski},
title = {Solid-state quantum chemistry with {\(\Theta\)}{\(\Phi\)} (ThetaPhi):
Spin-liquids, superconductors, and magnetic superstructures made computationally
available},
journal = {J. Comput. Chem.},
volume = {42},
number = {21},
pages = {1498--1513},
year = {2021},
url = {https://doi.org/10.1002/jcc.26561},
doi = {10.1002/JCC.26561},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TchougreeffPD21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TirriMOGRAC21,
author = {Bernardino Tirri and
Gloria Mazzone and
Alistar Ottochian and
J{\'{e}}r{\^{o}}me Gomar and
Umberto Raucci and
Carlo Adamo and
Ilaria Ciofini},
title = {A combined Monte Carlo/DFT approach to simulate UV-vis spectra of
molecules and aggregates: Merocyanine dyes as a case study},
journal = {J. Comput. Chem.},
volume = {42},
number = {15},
pages = {1054--1063},
year = {2021},
url = {https://doi.org/10.1002/jcc.26505},
doi = {10.1002/JCC.26505},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TirriMOGRAC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TortorellaCSBCC21,
author = {Sara Tortorella and
Emanuele Carosati and
Giulia Sorbi and
Giovanni Bocci and
Simon Cross and
Gabriele Cruciani and
Loriano Storchi},
title = {Cover Image},
journal = {J. Comput. Chem.},
volume = {42},
number = {29},
pages = {i},
year = {2021},
url = {https://doi.org/10.1002/jcc.26756},
doi = {10.1002/JCC.26756},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TortorellaCSBCC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TortorellaCSBCC21a,
author = {Sara Tortorella and
Emanuele Carosati and
Giulia Sorbi and
Giovanni Bocci and
Simon Cross and
Gabriele Cruciani and
Loriano Storchi},
title = {Combining machine learning and quantum mechanics yields more chemically
aware molecular descriptors for medicinal chemistry applications},
journal = {J. Comput. Chem.},
volume = {42},
number = {29},
pages = {2068--2078},
year = {2021},
url = {https://doi.org/10.1002/jcc.26737},
doi = {10.1002/JCC.26737},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TortorellaCSBCC21a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Toutounji21,
author = {Mohamad Toutounji},
title = {Excited state distribution function for probing Herzberg-Teller vibronic
coupling using linear optical response theory: Application to glassy
pheophytin a},
journal = {J. Comput. Chem.},
volume = {42},
number = {26},
pages = {1905--1913},
year = {2021},
url = {https://doi.org/10.1002/jcc.26724},
doi = {10.1002/JCC.26724},
timestamp = {Wed, 01 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Toutounji21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TrepteS21,
author = {Kai Trepte and
Sebastian Schwalbe},
title = {porE: {A} code for deterministic and systematic analyses of porosities},
journal = {J. Comput. Chem.},
volume = {42},
number = {9},
pages = {630--643},
year = {2021},
url = {https://doi.org/10.1002/jcc.26484},
doi = {10.1002/JCC.26484},
timestamp = {Tue, 23 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/TrepteS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TripathySR21,
author = {Vikrant Tripathy and
Arjun Saha and
Krishnan Raghavachari},
title = {Electrostatically embedded molecules-in-molecules approach and its
application to molecular clusters},
journal = {J. Comput. Chem.},
volume = {42},
number = {10},
pages = {719--734},
year = {2021},
url = {https://doi.org/10.1002/jcc.26492},
doi = {10.1002/JCC.26492},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TripathySR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TupikinaTTKD21,
author = {Elena Yu. Tupikina and
Peter M. Tolstoy and
Anna A. Titova and
Mikhail A. Kostin and
Gleb S. Denisov},
title = {Estimations of FH{\(\cdot\)}{\(\cdot\)}{\(\cdot\)}X hydrogen bond
energies from {IR} intensities: Iogansen's rule revisited},
journal = {J. Comput. Chem.},
volume = {42},
number = {8},
pages = {564--571},
year = {2021},
url = {https://doi.org/10.1002/jcc.26482},
doi = {10.1002/JCC.26482},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TupikinaTTKD21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Tzeli21,
author = {Demeter Tzeli},
title = {Quadruple chemical bonding in the diatomic anions TcN-, RuC-, RhB-,
and PdBe-},
journal = {J. Comput. Chem.},
volume = {42},
number = {16},
pages = {1126--1137},
year = {2021},
url = {https://doi.org/10.1002/jcc.26527},
doi = {10.1002/JCC.26527},
timestamp = {Tue, 15 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Tzeli21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ValenciaWFR21,
author = {Hubert Okadome Valencia and
Busheng Wang and
Gilles Frapper and
Andrew L. Rohl},
title = {New developments in the {GDIS} simulation package: Integration of
{VASP} and {USPEX}},
journal = {J. Comput. Chem.},
volume = {42},
number = {22},
pages = {1602--1626},
year = {2021},
url = {https://doi.org/10.1002/jcc.26697},
doi = {10.1002/JCC.26697},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ValenciaWFR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VermaPC21,
author = {Surjeet Verma and
Chirag N. Patel and
Muktesh Chandra},
title = {Identification of novel inhibitors of SARS-CoV-2 main protease (Mpro)
from Withania sp. by molecular docking and molecular dynamics simulation},
journal = {J. Comput. Chem.},
volume = {42},
number = {26},
pages = {1861--1872},
year = {2021},
url = {https://doi.org/10.1002/jcc.26717},
doi = {10.1002/JCC.26717},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VermaPC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VerstraelenAPTK21,
author = {Toon Verstraelen and
William Adams and
Leila Pujal and
Alireza Tehrani and
Braden D. Kelly and
Luis Macaya and
Fanwang Meng and
Michael Richer and
Raymundo Hern{\'{a}}ndez{-}Esparza and
Xiaotian Derrick Yang and
Matthew Chan and
Taewon David Kim and
Maarten Cools{-}Ceuppens and
Valerii Chuiko and
Esteban V{\"{o}}hringer{-}Martinez and
Paul W. Ayers and
Farnaz Heidar{-}Zadeh},
title = {IOData: {A} python library for reading, writing, and converting computational
chemistry file formats and generating input files},
journal = {J. Comput. Chem.},
volume = {42},
number = {6},
pages = {458--464},
year = {2021},
url = {https://doi.org/10.1002/jcc.26468},
doi = {10.1002/JCC.26468},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VerstraelenAPTK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VyboishchikovV21,
author = {Sergei F. Vyboishchikov and
Alexander A. Voityuk},
title = {Fast non-iterative calculation of solvation energies for water and
non-aqueous solvents},
journal = {J. Comput. Chem.},
volume = {42},
number = {17},
pages = {1184--1194},
year = {2021},
url = {https://doi.org/10.1002/jcc.26531},
doi = {10.1002/JCC.26531},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VyboishchikovV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WaiteKCP21,
author = {Simone L. Waite and
Amir Karton and
Bun Chan and
Alister J. Page},
title = {Thermochemical stabilities of giant fullerenes using density functional
tight binding theory and isodesmic-type reactions},
journal = {J. Comput. Chem.},
volume = {42},
number = {4},
pages = {222--230},
year = {2021},
url = {https://doi.org/10.1002/jcc.26449},
doi = {10.1002/JCC.26449},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WaiteKCP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WalterRBT21,
author = {Vivien Walter and
C{\'{e}}line Ruscher and
Olivier Benzerara and
Fabrice Thalmann},
title = {{MLLPA:} {A} Machine Learning-assisted Python module to study phase-specific
events in lipid membranes},
journal = {J. Comput. Chem.},
volume = {42},
number = {13},
pages = {930--943},
year = {2021},
url = {https://doi.org/10.1002/jcc.26508},
doi = {10.1002/JCC.26508},
timestamp = {Sun, 16 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WalterRBT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Wang21,
author = {Yang Wang},
title = {Superposition of waves or densities: Which is the nature of chemical
resonance?},
journal = {J. Comput. Chem.},
volume = {42},
number = {6},
pages = {412--417},
year = {2021},
url = {https://doi.org/10.1002/jcc.26463},
doi = {10.1002/JCC.26463},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Wang21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Wang21a,
author = {Yang Wang},
title = {Response to comment on "Superposition of waves or densities: Which
is the nature of chemical resonance?"},
journal = {J. Comput. Chem.},
volume = {42},
number = {19},
pages = {1341--1343},
year = {2021},
url = {https://doi.org/10.1002/jcc.26523},
doi = {10.1002/JCC.26523},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Wang21a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WeiS21,
author = {Wen{-}Jie Wei and
Per E. M. Siegbahn},
title = {The active {E4} structure of nitrogenase studied with different {DFT}
functionals},
journal = {J. Comput. Chem.},
volume = {42},
number = {2},
pages = {81--85},
year = {2021},
url = {https://doi.org/10.1002/jcc.26435},
doi = {10.1002/JCC.26435},
timestamp = {Fri, 14 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WeiS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WeinholdG21,
author = {Frank Weinhold and
Eric D. Glendening},
title = {Comment on "Superposition of Waves or Densities: Which Is the Nature
of Chemical Resonance?" {[J.} Comput. Chem. 2021 , 42, 412-417]},
journal = {J. Comput. Chem.},
volume = {42},
number = {19},
pages = {1338--1340},
year = {2021},
url = {https://doi.org/10.1002/jcc.26696},
doi = {10.1002/JCC.26696},
timestamp = {Sun, 25 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WeinholdG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WilsonK21,
author = {Leighton Wilson and
Robert Krasny},
title = {Comparison of the {MSMS} and NanoShaper molecular surface triangulation
codes in the {TABI} Poisson-Boltzmann solver},
journal = {J. Comput. Chem.},
volume = {42},
number = {22},
pages = {1552--1560},
year = {2021},
url = {https://doi.org/10.1002/jcc.26692},
doi = {10.1002/JCC.26692},
timestamp = {Thu, 29 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WilsonK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WuK0MM21,
author = {Zhenghao Wu and
Andreas Kalogirou and
Antonio De Nicola and
Giuseppe Milano and
Florian M{\"{u}}ller{-}Plathe},
title = {Atomistic hybrid particle-field molecular dynamics combined with slip-springs:
Restoring entangled dynamics to simulations of polymer melts},
journal = {J. Comput. Chem.},
volume = {42},
number = {1},
pages = {6--18},
year = {2021},
url = {https://doi.org/10.1002/jcc.26428},
doi = {10.1002/JCC.26428},
timestamp = {Fri, 14 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WuK0MM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/XiZWYZ21,
author = {Jinyang Xi and
Liangliang Zheng and
Shenghao Wang and
Jiong Yang and
Wenqing Zhang},
title = {Temperature-dependent structural fluctuation and its effect on the
electronic structure and charge transport in hybrid perovskite CH3NH3PbI3},
journal = {J. Comput. Chem.},
volume = {42},
number = {31},
pages = {2213--2220},
year = {2021},
url = {https://doi.org/10.1002/jcc.26750},
doi = {10.1002/JCC.26750},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/XiZWYZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YuanFHSZW21,
author = {Yongna Yuan and
Shaowei Fu and
Dongxu Huo and
Wei Su and
Ruisheng Zhang and
Jiaxuan Wei},
title = {Multipolar electrostatics for hairpin and pseudoknots in {RNA:} Improving
the accuracy of force field potential energy function},
journal = {J. Comput. Chem.},
volume = {42},
number = {11},
pages = {771--786},
year = {2021},
url = {https://doi.org/10.1002/jcc.26497},
doi = {10.1002/JCC.26497},
timestamp = {Tue, 26 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YuanFHSZW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YuanYZTGLZ21,
author = {Fang Yuan and
Zhifang Yang and
Xiaoying Zhang and
Cuiyan Tong and
Godefroid Gahungu and
Wenliang Li and
Jingping Zhang},
title = {Judicious design functionalized 3D-COF to enhance {CO2} adsorption
and separation},
journal = {J. Comput. Chem.},
volume = {42},
number = {13},
pages = {888--896},
year = {2021},
url = {https://doi.org/10.1002/jcc.26510},
doi = {10.1002/JCC.26510},
timestamp = {Sun, 16 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YuanYZTGLZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZahnHHS21,
author = {Sarah L. V. Zahn and
Ole Hammerich and
Poul Erik Hansen and
Stephan P. A. Sauer},
title = {The best density functional theory functional for the prediction of
1H and 13C chemical shifts of protonated alkylpyrroles},
journal = {J. Comput. Chem.},
volume = {42},
number = {18},
pages = {1248--1262},
year = {2021},
url = {https://doi.org/10.1002/jcc.26540},
doi = {10.1002/JCC.26540},
timestamp = {Tue, 15 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZahnHHS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangG21,
author = {Jidong Zhang and
Wei Guo},
title = {The role of electric field on decomposition of {CL-20/HMX} cocrystal:
{A} reactive molecular dynamics study},
journal = {J. Comput. Chem.},
volume = {42},
number = {31},
pages = {2202--2212},
year = {2021},
url = {https://doi.org/10.1002/jcc.26748},
doi = {10.1002/JCC.26748},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ZhangG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangK21,
author = {Xiaokun Zhang and
James T. Kindt},
title = {Free energy of micellization of dodecyl phosphocholine {(DPC)} from
molecular simulation: Hybrid {PEACH-BAR} method},
journal = {J. Comput. Chem.},
volume = {42},
number = {31},
pages = {2221--2232},
year = {2021},
url = {https://doi.org/10.1002/jcc.26751},
doi = {10.1002/JCC.26751},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ZhangK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangMHML21,
author = {Na Zhang and
Jinhui Mi and
Suhong Huo and
Lingpeng Meng and
Xiaoyan Li},
title = {Computational prediction on the catalytic activity of heterobimetallic
complex featuring M{\unicode{63743}}M{\unicode{714}} triple bond in
acetylene cyclotrimerization: Mechanistic study},
journal = {J. Comput. Chem.},
volume = {42},
number = {7},
pages = {484--491},
year = {2021},
url = {https://doi.org/10.1002/jcc.26471},
doi = {10.1002/JCC.26471},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhangMHML21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangZGYLLZWZ21,
author = {Lei Zhang and
Qin Zhu and
Liuzhou Gao and
Linlin Yang and
Wei Li and
Shuhua Li and
Jun Zhu and
Wei Wang and
Guixiang Zeng},
title = {Rational design of the nickel-borane complex for efficient hydrogenation
of styrene},
journal = {J. Comput. Chem.},
volume = {42},
number = {8},
pages = {545--551},
year = {2021},
url = {https://doi.org/10.1002/jcc.26480},
doi = {10.1002/JCC.26480},
timestamp = {Sat, 31 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhangZGYLLZWZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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