Stop the war!Остановите войну!
for scientists:
default search action
Google
Google Scholar
Semantic Scholar
Internet Archive Scholar
CiteSeerX
ORCIDSearch dblp for Publications
export results for "toc:db/journals/jcc/jcc43.bht:"
download as .bib file
@article{DBLP:journals/jcc/AbbasiAD22,
author = {Ali Abbasi and
Sepideh Amjad{-}Iranagh and
Bahram Dabir},
title = {CellSys: An open-source tool for building initial structures for bio-membranes
and drug-delivery systems},
journal = {J. Comput. Chem.},
volume = {43},
number = {5},
pages = {331--339},
year = {2022},
url = {https://doi.org/10.1002/jcc.26793},
doi = {10.1002/JCC.26793},
timestamp = {Tue, 08 Feb 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/AbbasiAD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AbdullayevRA22,
author = {Yusif Abdullayev and
Ramil Rzayev and
Jochen Autschbach},
title = {Computational mechanistic studies on persulfate assisted p-phenylenediamine
polymerization},
journal = {J. Comput. Chem.},
volume = {43},
number = {19},
pages = {1313--1319},
year = {2022},
url = {https://doi.org/10.1002/jcc.26943},
doi = {10.1002/JCC.26943},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AbdullayevRA22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AfoninR22,
author = {Andrei V. Afonin and
Danuta Rusinska{-}Roszak},
title = {Guide to tuning the chalcone molecular properties based on the push-pull
effect energy scale created via the molecular tailoring approach},
journal = {J. Comput. Chem.},
volume = {43},
number = {9},
pages = {631--643},
year = {2022},
url = {https://doi.org/10.1002/jcc.26827},
doi = {10.1002/JCC.26827},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AfoninR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AfoninR22a,
author = {Andrei V. Afonin and
Danuta Rusinska{-}Roszak},
title = {Molecular tailoring approach as tool for revealing resonance-assisted
hydrogen bond: Case study of Z-pyrrolylenones with the N{\unicode{63743}}H{\(\cdots\)}O{\unicode{63742}}{\cyrchar\CYRS}
intramolecular hydrogen bond},
journal = {J. Comput. Chem.},
volume = {43},
number = {23},
pages = {1596--1607},
year = {2022},
url = {https://doi.org/10.1002/jcc.26960},
doi = {10.1002/JCC.26960},
timestamp = {Mon, 08 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AfoninR22a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AlcaideBTM22,
author = {Eric Alcaide and
Stella Biderman and
Amalio Telenti and
M. Cyrus Maher},
title = {MP-NeRF: {A} massively parallel method for accelerating protein structure
reconstruction from internal coordinates},
journal = {J. Comput. Chem.},
volume = {43},
number = {1},
pages = {74--78},
year = {2022},
url = {https://doi.org/10.1002/jcc.26768},
doi = {10.1002/JCC.26768},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/AlcaideBTM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AliMM22,
author = {Jemal Mohamed Ali and
Ahmed Mustefa Mohammed and
Yedilfana Setarge Mekonnen},
title = {Mechanistic study on the coupling reaction of {CO2} with propylene
oxide catalyzed by (CH3)4PI{\(\cdot\)}MgCl2},
journal = {J. Comput. Chem.},
volume = {43},
number = {14},
pages = {961--971},
year = {2022},
url = {https://doi.org/10.1002/jcc.26852},
doi = {10.1002/JCC.26852},
timestamp = {Thu, 02 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AliMM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AndreadiZKM22,
author = {Nikolai Andreadi and
Dmitry V. Zankov and
Kirill Karpov and
Artem Mitrofanov},
title = {Tree Parzen estimator for global geometry optimization: {A} benchmark
and database of experimental gas-phase structures of organic molecules},
journal = {J. Comput. Chem.},
volume = {43},
number = {21},
pages = {1434--1441},
year = {2022},
url = {https://doi.org/10.1002/jcc.26947},
doi = {10.1002/JCC.26947},
timestamp = {Mon, 25 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AndreadiZKM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ArabzadehLARYA22,
author = {Hesam Arabzadeh and
Chengwen Liu and
Orlando Acevedo and
Pengyu Y. Ren and
Wei Yang and
Thomas Albrecht{-}Sch{\"{o}}nzart},
title = {Hydration of divalent lanthanides, Sm2+ and Eu2+: {A} molecular dynamics
study with polarizable {AMOEBA} force field},
journal = {J. Comput. Chem.},
volume = {43},
number = {19},
pages = {1286--1297},
year = {2022},
url = {https://doi.org/10.1002/jcc.26933},
doi = {10.1002/JCC.26933},
timestamp = {Tue, 21 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ArabzadehLARYA22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AvaglianoBNG22,
author = {Davide Avagliano and
Matteo Bonfanti and
Artur Nenov and
Marco Garavelli},
title = {Automatized protocol and interface to simulate {QM/MM} time-resolved
transient absorption at {TD-DFT} level with {COBRAMM}},
journal = {J. Comput. Chem.},
volume = {43},
number = {24},
pages = {1641--1655},
year = {2022},
url = {https://doi.org/10.1002/jcc.26966},
doi = {10.1002/JCC.26966},
timestamp = {Mon, 24 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AvaglianoBNG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BabaUNO22,
author = {Hiromi Baba and
Ryo Urano and
Tetsuro Nagai and
Susumu Okazaki},
title = {Cover Image},
journal = {J. Comput. Chem.},
volume = {43},
number = {28},
pages = {i},
year = {2022},
url = {https://doi.org/10.1002/jcc.27014},
doi = {10.1002/JCC.27014},
timestamp = {Tue, 18 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BabaUNO22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BabaUNO22a,
author = {Hiromi Baba and
Ryo Urano and
Tetsuro Nagai and
Susumu Okazaki},
title = {Prediction of self-diffusion coefficients of chemically diverse pure
liquids by all-atom molecular dynamics simulations},
journal = {J. Comput. Chem.},
volume = {43},
number = {28},
pages = {1892--1900},
year = {2022},
url = {https://doi.org/10.1002/jcc.26975},
doi = {10.1002/JCC.26975},
timestamp = {Mon, 24 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BabaUNO22a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BadorrekW22,
author = {Jan Badorrek and
Michael Walter},
title = {Computational study on noncovalent interactions between (n, n) single-walled
carbon nanotubes and simple lignin model-compounds},
journal = {J. Comput. Chem.},
volume = {43},
number = {5},
pages = {340--348},
year = {2022},
url = {https://doi.org/10.1002/jcc.26794},
doi = {10.1002/JCC.26794},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BadorrekW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BaeA22,
author = {Gyun{-}Tack Bae and
Christine M. Aikens},
title = {Time-dependent density functional theory study of the optical properties
of tetrahedral aluminum nanoparticles},
journal = {J. Comput. Chem.},
volume = {43},
number = {15},
pages = {1033--1041},
year = {2022},
url = {https://doi.org/10.1002/jcc.26868},
doi = {10.1002/JCC.26868},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BaeA22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BaekK22,
author = {Kristoffer T. B{\ae}k and
Kasper P. Kepp},
title = {Data set and fitting dependencies when estimating protein mutant stability:
Toward simple, balanced, and interpretable models},
journal = {J. Comput. Chem.},
volume = {43},
number = {8},
pages = {504--518},
year = {2022},
url = {https://doi.org/10.1002/jcc.26810},
doi = {10.1002/JCC.26810},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BaekK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BaiPLZTZW22,
author = {Fangyun Bai and
Kin Ming Puk and
Jin Liu and
Hongyu Zhou and
Peng Tao and
Wenyong Zhou and
Shouyi Wang},
title = {Sparse group selection and analysis of function-related residue for
protein-state recognition},
journal = {J. Comput. Chem.},
volume = {43},
number = {20},
pages = {1342--1354},
year = {2022},
url = {https://doi.org/10.1002/jcc.26937},
doi = {10.1002/JCC.26937},
timestamp = {Thu, 27 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BaiPLZTZW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BarczaSSTS22,
author = {B{\'{o}}nis Barcza and
{\'{A}}d{\'{a}}m B. Szirmai and
Katalin J. Sz{\'{a}}nt{\'{o}} and
Attila Tajti and
P{\'{e}}ter G. Szalay},
title = {Comparison of approximate intermolecular potentials for ab initio
fragment calculations on medium sized N-heterocycles},
journal = {J. Comput. Chem.},
volume = {43},
number = {16},
pages = {1079--1093},
year = {2022},
url = {https://doi.org/10.1002/jcc.26866},
doi = {10.1002/JCC.26866},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BarczaSSTS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BarlettaBSA22,
author = {German P. Barletta and
Matias Barletta and
Tadeo E. Salda{\~{n}}o and
Sebastian Fernandez Alberti},
title = {Analysis of changes of cavity volumes in predefined directions of
protein motions and cavity flexibility},
journal = {J. Comput. Chem.},
volume = {43},
number = {6},
pages = {391--401},
year = {2022},
url = {https://doi.org/10.1002/jcc.26799},
doi = {10.1002/JCC.26799},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BarlettaBSA22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Benassi22,
author = {Enrico Benassi},
title = {An inexpensive density functional theory-based protocol to predict
accurate 19F-NMR chemical shifts},
journal = {J. Comput. Chem.},
volume = {43},
number = {3},
pages = {170--183},
year = {2022},
url = {https://doi.org/10.1002/jcc.26780},
doi = {10.1002/JCC.26780},
timestamp = {Sat, 25 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/Benassi22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BenchehaimaSS22,
author = {Fatima{-}Zohra Benchehaima and
Michael Springborg and
Majda Sekkal{-}Rahal},
title = {Nonlinear optical properties {DFT} calculations of polyacethylene
and copolymers models substituted with aldimines chromophores as side
chains},
journal = {J. Comput. Chem.},
volume = {43},
number = {25},
pages = {1701--1718},
year = {2022},
url = {https://doi.org/10.1002/jcc.26971},
doi = {10.1002/JCC.26971},
timestamp = {Sat, 10 Sep 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BenchehaimaSS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BenedekTSB22,
author = {Zsolt Benedek and
Paula Tim{\'{a}}r and
Tibor Szilv{\'{a}}si and
Gergely Barcza},
title = {Sensitivity of coupled cluster electronic properties on the reference
determinant: Can Kohn-Sham orbitals be more beneficial than Hartree-Fock
orbitals?},
journal = {J. Comput. Chem.},
volume = {43},
number = {32},
pages = {2103--2120},
year = {2022},
url = {https://doi.org/10.1002/jcc.26996},
doi = {10.1002/JCC.26996},
timestamp = {Mon, 05 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/BenedekTSB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BertoliniJ22,
author = {Samuel Bertolini and
Timo Jacob},
title = {Valence energy correction for electron reactive force field},
journal = {J. Comput. Chem.},
volume = {43},
number = {12},
pages = {870--878},
year = {2022},
url = {https://doi.org/10.1002/jcc.26844},
doi = {10.1002/JCC.26844},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BertoliniJ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BorahD22,
author = {Ritam R. Borah and
Rinu P. Deka},
title = {Stabilization of Zn group dimers: {A} theoretical study},
journal = {J. Comput. Chem.},
volume = {43},
number = {25},
pages = {1719--1724},
year = {2022},
url = {https://doi.org/10.1002/jcc.26972},
doi = {10.1002/JCC.26972},
timestamp = {Sat, 10 Sep 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BorahD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BozikiBLAR22,
author = {Ariadni Boziki and
Pablo Baudin and
Elisa Liberatore and
Negar Ashari Astani and
Ursula Rothlisberger},
title = {A theoretical perspective of the ultrafast transient absorption dynamics
of CsPbBr3},
journal = {J. Comput. Chem.},
volume = {43},
number = {8},
pages = {577--582},
year = {2022},
url = {https://doi.org/10.1002/jcc.26815},
doi = {10.1002/JCC.26815},
timestamp = {Fri, 13 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BozikiBLAR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BrankinF22,
author = {Alice E. Brankin and
Philip Fowler},
title = {Predicting antibiotic resistance in complex protein targets using
alchemical free energy methods},
journal = {J. Comput. Chem.},
volume = {43},
number = {26},
pages = {1771--1782},
year = {2022},
url = {https://doi.org/10.1002/jcc.26979},
doi = {10.1002/JCC.26979},
timestamp = {Mon, 24 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BrankinF22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Bruce-ChwattN22,
author = {Tom{\'{a}}s Bruce{-}Chwatt and
Kevin J. Naidoo},
title = {Molecular mechanisms from reaction coordinate graph enabled multidimensional
free energies illustrated on water dimer hydrogen bonding},
journal = {J. Comput. Chem.},
volume = {43},
number = {26},
pages = {1802--1813},
year = {2022},
url = {https://doi.org/10.1002/jcc.26982},
doi = {10.1002/JCC.26982},
timestamp = {Mon, 24 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Bruce-ChwattN22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Brzeski22,
author = {Jakub Brzeski},
title = {The influence of tetrel bonds on the acidities of group 14 tetrafluoride
- inorganic acid complexes},
journal = {J. Comput. Chem.},
volume = {43},
number = {9},
pages = {611--618},
year = {2022},
url = {https://doi.org/10.1002/jcc.26822},
doi = {10.1002/JCC.26822},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Brzeski22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BrzyskaW22,
author = {Agnieszka Brzyska and
Krzysztof Wolinski},
title = {Search for transition states with external forces},
journal = {J. Comput. Chem.},
volume = {43},
number = {9},
pages = {598--610},
year = {2022},
url = {https://doi.org/10.1002/jcc.26821},
doi = {10.1002/JCC.26821},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BrzyskaW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BurnP22,
author = {Matthew J. Burn and
Paul L. A. Popelier},
title = {Producing chemically accurate atomic Gaussian process regression models
by active learning for molecular simulation},
journal = {J. Comput. Chem.},
volume = {43},
number = {31},
pages = {2084--2098},
year = {2022},
url = {https://doi.org/10.1002/jcc.27006},
doi = {10.1002/JCC.27006},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BurnP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CammiC22,
author = {Roberto Cammi and
Bo Chen},
title = {The second derivative of the electronic energy with respect to the
compression scaling factor in the {XP-PCM} model: Theory and applications
to compression response functions of atoms},
journal = {J. Comput. Chem.},
volume = {43},
number = {17},
pages = {1176--1185},
year = {2022},
url = {https://doi.org/10.1002/jcc.26883},
doi = {10.1002/JCC.26883},
timestamp = {Tue, 28 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CammiC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Campos-Fernandez22,
author = {Linda Campos{-}Fern{\'{a}}ndez and
Roc{\'{\i}}o Ortiz{-}Mu{\~{n}}iz and
Edith Cort{\'{e}}s{-}Barberena and
Sergio Mares S{\'{a}}mano and
Ram{\'{o}}n Gardu{\~{n}}o{-}Ju{\'{a}}rez and
Catalina Soriano{-}Correa},
title = {Imidazole and nitroimidazole derivatives as NADH-fumarate reductase
inhibitors: Density functional theory studies, homology modeling,
and molecular docking},
journal = {J. Comput. Chem.},
volume = {43},
number = {23},
pages = {1573--1595},
year = {2022},
url = {https://doi.org/10.1002/jcc.26959},
doi = {10.1002/JCC.26959},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Campos-Fernandez22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Carreon-Gonzalez22,
author = {Mirzam Carreon{-}Gonzalez and
Leonardo Mu{\~{n}}oz{-}Rugeles and
Annik Vivier Bunge and
Juan Ra{\'{u}}l Alvarez{-}Idaboy},
title = {Chemical repair of damaged leucine and tryptophane by thiophenols
at close to diffusion-controlled rates: Mechanisms and kinetics},
journal = {J. Comput. Chem.},
volume = {43},
number = {8},
pages = {556--567},
year = {2022},
url = {https://doi.org/10.1002/jcc.26813},
doi = {10.1002/JCC.26813},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/Carreon-Gonzalez22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CarvalhoV22,
author = {Jhonatas R. Carvalho and
Luciano N. Vidal},
title = {Calculation of absolute Raman scattering cross-sections using vibrational
self-consistent field/vibrational configuration interaction wave functions},
journal = {J. Comput. Chem.},
volume = {43},
number = {22},
pages = {1484--1494},
year = {2022},
url = {https://doi.org/10.1002/jcc.26951},
doi = {10.1002/JCC.26951},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CarvalhoV22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Cervinka22,
author = {Ctirad Cervinka},
title = {Tuning the quasi-harmonic treatment of crystalline ionic liquids within
the density functional theory},
journal = {J. Comput. Chem.},
volume = {43},
number = {7},
pages = {448--456},
year = {2022},
url = {https://doi.org/10.1002/jcc.26804},
doi = {10.1002/JCC.26804},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Cervinka22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChanK22,
author = {Bun Chan and
Amir Karton},
title = {Assessment of {DLPNO-CCSD(T)-F12} and its use for the formulation
of the low-cost and reliable {L-W1X} composite method},
journal = {J. Comput. Chem.},
volume = {43},
number = {21},
pages = {1394--1402},
year = {2022},
url = {https://doi.org/10.1002/jcc.26892},
doi = {10.1002/JCC.26892},
timestamp = {Mon, 25 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChanK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChoudharyMDBKS22,
author = {VineetKumar Choudhary and
Kanika Mandhan and
Dibyajit Dash and
Sachin Bhardwaj and
Meena Kumari and
Neeraj Sharma},
title = {Density functional theory studies on molecular geometry, spectroscopy,
{HOMO-LUMO} and reactivity descriptors of titanium(IV) and oxidozirconium(IV)
complexes of phenylacetohydroxamic acid},
journal = {J. Comput. Chem.},
volume = {43},
number = {31},
pages = {2060--2071},
year = {2022},
url = {https://doi.org/10.1002/jcc.27004},
doi = {10.1002/JCC.27004},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChoudharyMDBKS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CocicPPCKE22,
author = {Dusan Cocic and
Biljana Petrovic and
Ralph Puchta and
Marta Chrzanowska and
Anna Katafias and
Rudi van Eldik},
title = {Investigation of water substitution at RuII complexes by conceptual
density function theory approach},
journal = {J. Comput. Chem.},
volume = {43},
number = {17},
pages = {1161--1175},
year = {2022},
url = {https://doi.org/10.1002/jcc.26878},
doi = {10.1002/JCC.26878},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CocicPPCKE22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ContiOK22,
author = {Simone Conti and
Victor Ovchinnikov and
Martin Karplus},
title = {ppdx: Automated modeling of protein-protein interaction descriptors
for use with machine learning},
journal = {J. Comput. Chem.},
volume = {43},
number = {25},
pages = {1747--1757},
year = {2022},
url = {https://doi.org/10.1002/jcc.26974},
doi = {10.1002/JCC.26974},
timestamp = {Sat, 10 Sep 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ContiOK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CorzoTPH22,
author = {Hector H. Corzo and
Ali Abou Taka and
Aurora Pribram{-}Jones and
Hrant P. Hratchian},
title = {Using projection operators with maximum overlap methods to simplify
challenging self-consistent field optimization},
journal = {J. Comput. Chem.},
volume = {43},
number = {6},
pages = {382--390},
year = {2022},
url = {https://doi.org/10.1002/jcc.26797},
doi = {10.1002/JCC.26797},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CorzoTPH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CurtoloA22,
author = {Felipe Curtolo and
Guilherme Menegon Arantes},
title = {Molecular properties and tautomeric equilibria of isolated flavins},
journal = {J. Comput. Chem.},
volume = {43},
number = {23},
pages = {1561--1572},
year = {2022},
url = {https://doi.org/10.1002/jcc.26957},
doi = {10.1002/JCC.26957},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CurtoloA22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DangWZ22,
author = {Duy{-}Khoi Dang and
Leighton Wilson and
Paul M. Zimmerman},
title = {The numerical evaluation of Slater integrals on graphics processing
units},
journal = {J. Comput. Chem.},
volume = {43},
number = {25},
pages = {1680--1689},
year = {2022},
url = {https://doi.org/10.1002/jcc.26968},
doi = {10.1002/JCC.26968},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DangWZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DareF22,
author = {Joyce K. Dar{\'{e}} and
Matheus P. Freitas},
title = {Is conformation relevant for {QSAR} purposes? 2D Chemical representation
in a 3D-QSAR perspective},
journal = {J. Comput. Chem.},
volume = {43},
number = {13},
pages = {917--922},
year = {2022},
url = {https://doi.org/10.1002/jcc.26848},
doi = {10.1002/JCC.26848},
timestamp = {Wed, 18 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DareF22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DasC22,
author = {Prasenjit Das and
Pratim Kumar Chattaraj},
title = {CSiGaAl2-/0 and CGeGaAl2-/0 having planar tetracoordinate carbon atoms
in their global minimum energy structures},
journal = {J. Comput. Chem.},
volume = {43},
number = {13},
pages = {894--905},
year = {2022},
url = {https://doi.org/10.1002/jcc.26845},
doi = {10.1002/JCC.26845},
timestamp = {Wed, 18 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DasC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DekanyC22,
author = {Attila {\'{A}}. D{\'{e}}k{\'{a}}ny and
G{\'{a}}bor Czak{\'{o}}},
title = {Benchmark ab initio proton affinity and gas-phase basicity of {\(\alpha\)}-alanine
based on coupled-cluster theory and statistical mechanics},
journal = {J. Comput. Chem.},
volume = {43},
number = {1},
pages = {19--28},
year = {2022},
url = {https://doi.org/10.1002/jcc.26767},
doi = {10.1002/JCC.26767},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DekanyC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DeviGM22,
author = {Kavita Devi and
Sai Manoj N. V. T. Gorantla and
Kartik Chandra Mondal},
title = {{EDA-NOCV} analysis of carbene-borylene bonded dinitrogen complexes
for deeper bonding insight: {A} fair comparison with a metal-dinitrogen
system},
journal = {J. Comput. Chem.},
volume = {43},
number = {11},
pages = {757--777},
year = {2022},
url = {https://doi.org/10.1002/jcc.26832},
doi = {10.1002/JCC.26832},
timestamp = {Wed, 27 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DeviGM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DongPYZZ22,
author = {Jing Dong and
Lichao Peng and
Xiaohui Yang and
Zelin Zhang and
Puyu Zhang},
title = {XGBoost-based intelligence yield prediction and reaction factors analysis
of amination reaction},
journal = {J. Comput. Chem.},
volume = {43},
number = {4},
pages = {289--302},
year = {2022},
url = {https://doi.org/10.1002/jcc.26791},
doi = {10.1002/JCC.26791},
timestamp = {Tue, 08 Feb 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/DongPYZZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DubrovinA22,
author = {Vasilii Dubrovin and
Stanislav M. Avdoshenko},
title = {Conformational preferences of endohedral metallofullerenes on Ag,
Au, and MgO surfaces: Theoretical studies},
journal = {J. Comput. Chem.},
volume = {43},
number = {24},
pages = {1614--1620},
year = {2022},
url = {https://doi.org/10.1002/jcc.26962},
doi = {10.1002/JCC.26962},
timestamp = {Mon, 24 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DubrovinA22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DuzenliOT22,
author = {Derya D{\"{u}}zenli and
Isik Onal and
Ilker Tezsevin},
title = {Investigation of glucose electrooxidation mechanism over N-modified
metal-doped graphene electrode by density functional theory approach},
journal = {J. Comput. Chem.},
volume = {43},
number = {26},
pages = {1793--1801},
year = {2022},
url = {https://doi.org/10.1002/jcc.26981},
doi = {10.1002/JCC.26981},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DuzenliOT22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FaizanP22,
author = {Mohmmad Faizan and
Ravinder Pawar},
title = {Boron based intramolecular heterocyclic frustrated Lewis pairs as
organocatalysts for {CO2} adsorption and activation},
journal = {J. Comput. Chem.},
volume = {43},
number = {22},
pages = {1474--1483},
year = {2022},
url = {https://doi.org/10.1002/jcc.26949},
doi = {10.1002/JCC.26949},
timestamp = {Mon, 08 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FaizanP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Fedorov22,
author = {Dmitri G. Fedorov},
title = {Polarization energies in the fragment molecular orbital method},
journal = {J. Comput. Chem.},
volume = {43},
number = {16},
pages = {1094--1103},
year = {2022},
url = {https://doi.org/10.1002/jcc.26869},
doi = {10.1002/JCC.26869},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Fedorov22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FernandezND22,
author = {Israel Fern{\'{a}}ndez and
Anurag Noonikara{-}Poyil and
H. V. Rasika Dias},
title = {Bonding situation in isolable silver(I) carbonyl complexes of the
Scorpionates},
journal = {J. Comput. Chem.},
volume = {43},
number = {11},
pages = {796--803},
year = {2022},
url = {https://doi.org/10.1002/jcc.26835},
doi = {10.1002/JCC.26835},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FernandezND22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FreindorfDK22,
author = {Marek Freindorf and
Alexis Antoinette Ann Delgado and
Elfi Kraka},
title = {{CO} bonding in hexa- and pentacoordinate carboxy-neuroglobin: {A}
quantum mechanics/molecular mechanics and local vibrational mode study},
journal = {J. Comput. Chem.},
volume = {43},
number = {25},
pages = {1725--1746},
year = {2022},
url = {https://doi.org/10.1002/jcc.26973},
doi = {10.1002/JCC.26973},
timestamp = {Sat, 10 Sep 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FreindorfDK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FukalBPJZSS22,
author = {Jir{\'{\i}} Fukal and
Milos Budes{\'{\i}}nsk{\'{y}} and
Ondrej P{\'{a}}v and
Petr Jurecka and
Marie Zgarbov{\'{a}} and
Jakub Sebera and
Vladim{\'{\i}}r Sychrovsk{\'{y}}},
title = {The Ad-MD method to calculate {NMR} shift including effects due to
conformational dynamics: The 31P {NMR} shift in {DNA}},
journal = {J. Comput. Chem.},
volume = {43},
number = {2},
pages = {132--143},
year = {2022},
url = {https://doi.org/10.1002/jcc.26778},
doi = {10.1002/JCC.26778},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FukalBPJZSS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GallegosCP22,
author = {Miguel Gallegos and
Aurora Costales and
{\'{A}}ngel Mart{\'{\i}}n Pend{\'{a}}s},
title = {A real space picture of the role of steric effects in {SN2} reactions},
journal = {J. Comput. Chem.},
volume = {43},
number = {11},
pages = {785--795},
year = {2022},
url = {https://doi.org/10.1002/jcc.26834},
doi = {10.1002/JCC.26834},
timestamp = {Wed, 18 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GallegosCP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GallmetzerH22,
author = {Hans Georg Gallmetzer and
Thomas S. Hofer},
title = {Probing the range of applicability of structure- and energy-adjusted
{QM/MM} link bonds {II:} Optimized link bond parameters for density
functional tight binding approaches},
journal = {J. Comput. Chem.},
volume = {43},
number = {11},
pages = {746--756},
year = {2022},
url = {https://doi.org/10.1002/jcc.26830},
doi = {10.1002/JCC.26830},
timestamp = {Fri, 13 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GallmetzerH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GehlhaarLCLOR22,
author = {Daniel K. Gehlhaar and
Brock A. Luty and
Philip P. Cheung and
Andy H. Litman and
Robert M. Owen and
Peter W. Rose},
title = {The Pfizer Crystal Structure Database: An essential tool for structure-based
design at Pfizer},
journal = {J. Comput. Chem.},
volume = {43},
number = {15},
pages = {1053--1062},
year = {2022},
url = {https://doi.org/10.1002/jcc.26862},
doi = {10.1002/JCC.26862},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GehlhaarLCLOR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GeigerSDSB22,
author = {Julian Geiger and
Volker Settels and
Peter Deglmann and
Ansgar Sch{\"{a}}fer and
Maike Bergeler},
title = {Automated input structure generation for single-ended reaction path
optimizations},
journal = {J. Comput. Chem.},
volume = {43},
number = {24},
pages = {1662--1674},
year = {2022},
url = {https://doi.org/10.1002/jcc.26969},
doi = {10.1002/JCC.26969},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GeigerSDSB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GkogkaG22,
author = {Ioanna Gkogka and
Nicholas M. Glykos},
title = {Folding molecular dynamics simulation of T-peptide, a {HIV} viral
entry inhibitor: Structure, dynamics, and comparison with the experimental
data},
journal = {J. Comput. Chem.},
volume = {43},
number = {14},
pages = {942--952},
year = {2022},
url = {https://doi.org/10.1002/jcc.26850},
doi = {10.1002/JCC.26850},
timestamp = {Thu, 02 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GkogkaG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GomezNLWRG22,
author = {Yessica G{\'{o}}mez and
Andrew M. Natale and
James Lincoff and
Charles W. Wolgemuth and
John M. Rosenberg and
Michael Grabe},
title = {Taking the Monte-Carlo gamble: How not to buckle under the pressure!},
journal = {J. Comput. Chem.},
volume = {43},
number = {6},
pages = {431--434},
year = {2022},
url = {https://doi.org/10.1002/jcc.26798},
doi = {10.1002/JCC.26798},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GomezNLWRG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GoncalvesKOHH22,
author = {Yan M. H. Gon{\c{c}}alves and
Sadra Kashefolgheta and
Marina P. Oliveira and
Philippe H. H{\"{u}}nenberger and
Bruno A. C. Horta},
title = {Simultaneous parametrization of torsional and third-neighbor interaction
terms in force-field development: The {LLS-SC} algorithm},
journal = {J. Comput. Chem.},
volume = {43},
number = {9},
pages = {644--653},
year = {2022},
url = {https://doi.org/10.1002/jcc.26819},
doi = {10.1002/JCC.26819},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GoncalvesKOHH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GorantlaM22,
author = {Sai Manoj N. V. T. Gorantla and
Kartik Chandra Mondal},
title = {Uncovering the hidden reactivity of benzyne/aryne precursors utilized
under milder condition: Bonding and stability studies by {EDA-NOCV}
analyses},
journal = {J. Comput. Chem.},
volume = {43},
number = {23},
pages = {1543--1560},
year = {2022},
url = {https://doi.org/10.1002/jcc.26956},
doi = {10.1002/JCC.26956},
timestamp = {Mon, 08 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GorantlaM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GuptaVJSSN22,
author = {Abhinav Gupta and
Shivani Verma and
Ramsha Javed and
Suraj Sudhakar and
Saurabh Srivastava and
Nisanth N. Nair},
title = {Exploration of high dimensional free energy landscapes by a combination
of temperature-accelerated sliced sampling and parallel biasing},
journal = {J. Comput. Chem.},
volume = {43},
number = {17},
pages = {1186--1200},
year = {2022},
url = {https://doi.org/10.1002/jcc.26882},
doi = {10.1002/JCC.26882},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GuptaVJSSN22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GusmaoH22,
author = {Eriosvaldo Florentino Gusm{\~{a}}o and
Roberto Luiz Andrade Haiduke},
title = {Relativistic adapted Gaussian basis sets free of variational prolapse
of small and medium size for hydrogen through xenon},
journal = {J. Comput. Chem.},
volume = {43},
number = {28},
pages = {1901--1910},
year = {2022},
url = {https://doi.org/10.1002/jcc.26990},
doi = {10.1002/JCC.26990},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GusmaoH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HarithaS22,
author = {Mambatta Haritha and
Cherumuttathu H. Suresh},
title = {Hydration patterns of rings in drugs and relationship to lipophilicity:
{A} {DFT} study},
journal = {J. Comput. Chem.},
volume = {43},
number = {7},
pages = {477--490},
year = {2022},
url = {https://doi.org/10.1002/jcc.26808},
doi = {10.1002/JCC.26808},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HarithaS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HuangCYBGZ22,
author = {Runfeng Huang and
Jiali Cai and
Lei Yao and
Yuna Bai and
Kai Guo and
Lili Zhao},
title = {Mechanistic study of cobalt(I)-catalyzed asymmetric coupling of ethylene
and enynes to functionalized cyclobutanes},
journal = {J. Comput. Chem.},
volume = {43},
number = {7},
pages = {440--447},
year = {2022},
url = {https://doi.org/10.1002/jcc.26803},
doi = {10.1002/JCC.26803},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HuangCYBGZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Jablonski22,
author = {Miroslaw Jablonski},
title = {Endo- and exohedral complexes of superphane with cations},
journal = {J. Comput. Chem.},
volume = {43},
number = {16},
pages = {1120--1133},
year = {2022},
url = {https://doi.org/10.1002/jcc.26874},
doi = {10.1002/JCC.26874},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Jablonski22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Jablonski22a,
author = {Miroslaw Jablonski},
title = {The physical nature of the ultrashort spike-ring interaction in iron
maiden molecules},
journal = {J. Comput. Chem.},
volume = {43},
number = {18},
pages = {1206--1220},
year = {2022},
url = {https://doi.org/10.1002/jcc.26879},
doi = {10.1002/JCC.26879},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Jablonski22a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JainGSA22,
author = {Mitisha Jain and
Uwe Gerstmann and
Wolf Gero Schmidt and
Hazem Aldahhak},
title = {Adatom mediated adsorption of N-heterocyclic carbenes on Cu(111) and
Au(111)},
journal = {J. Comput. Chem.},
volume = {43},
number = {6},
pages = {413--420},
year = {2022},
url = {https://doi.org/10.1002/jcc.26801},
doi = {10.1002/JCC.26801},
timestamp = {Fri, 13 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JainGSA22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Jara-CortesMH22,
author = {Jes{\'{u}}s Jara{-}Cort{\'{e}}s and
Ch{\'{e}}rif F. Matta and
Jes{\'{u}}s Hern{\'{a}}ndez{-}Trujillo},
title = {A fast approximate extension of the interacting quantum atoms energy
decomposition to excited states},
journal = {J. Comput. Chem.},
volume = {43},
number = {16},
pages = {1068--1078},
year = {2022},
url = {https://doi.org/10.1002/jcc.26863},
doi = {10.1002/JCC.26863},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Jara-CortesMH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JiangGKHTZ22,
author = {Runxuan Jiang and
Tarun Gogineni and
Joshua Kammeraad and
Yifei He and
Ambuj Tewari and
Paul M. Zimmerman},
title = {Conformer-RL: {A} deep reinforcement learning library for conformer
generation},
journal = {J. Comput. Chem.},
volume = {43},
number = {27},
pages = {1880--1886},
year = {2022},
url = {https://doi.org/10.1002/jcc.26984},
doi = {10.1002/JCC.26984},
timestamp = {Mon, 24 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JiangGKHTZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Kacka-ZychJ22,
author = {Agnieszka Kacka{-}Zych and
Radomir Jasinski},
title = {Mechanistic aspects of the synthesis of seven-membered internal nitronates
via stepwise {[4} + 3] cycloaddition involving conjugated nitroalkenes:
Molecular Electron Density Theory computational study},
journal = {J. Comput. Chem.},
volume = {43},
number = {18},
pages = {1221--1228},
year = {2022},
url = {https://doi.org/10.1002/jcc.26885},
doi = {10.1002/JCC.26885},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Kacka-ZychJ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KanamaruM22,
author = {Yuki Kanamaru and
Toru Matsui},
title = {Factor analysis of error in oxidation potential calculation: {A} machine
learning study},
journal = {J. Comput. Chem.},
volume = {43},
number = {22},
pages = {1504--1512},
year = {2022},
url = {https://doi.org/10.1002/jcc.26953},
doi = {10.1002/JCC.26953},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KanamaruM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KatsyubaGSBG22,
author = {Sergey A. Katsyuba and
Tatiana P. Gerasimova and
Sebastian Spicher and
Fabian Bohle and
Stefan Grimme},
title = {Computer-aided simulation of infrared spectra of ethanol conformations
in gas, liquid and in CCl4 solution},
journal = {J. Comput. Chem.},
volume = {43},
number = {4},
pages = {279--288},
year = {2022},
url = {https://doi.org/10.1002/jcc.26788},
doi = {10.1002/JCC.26788},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KatsyubaGSBG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KaurW22,
author = {Aishvaryadeep Kaur and
David J. D. Wilson},
title = {Ligand-stabilized heteronuclear diatomics of group 13 and 15},
journal = {J. Comput. Chem.},
volume = {43},
number = {29},
pages = {1964--1977},
year = {2022},
url = {https://doi.org/10.1002/jcc.26995},
doi = {10.1002/JCC.26995},
timestamp = {Mon, 24 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KaurW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KhakimovZP22,
author = {Dmitry V. Khakimov and
Victor P. Zelenov and
Tatyana S. Pivina},
title = {Di- and trioxides of triazolotetrazine: Computational prediction of
crystal structures and estimation of physicochemical characteristics},
journal = {J. Comput. Chem.},
volume = {43},
number = {11},
pages = {778--784},
year = {2022},
url = {https://doi.org/10.1002/jcc.26833},
doi = {10.1002/JCC.26833},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KhakimovZP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KirschbaumPDB22,
author = {Thorren Kirschbaum and
Tristan Petit and
Joachim Dzubiella and
Annika Bande},
title = {Effects of oxidative adsorbates and cluster formation on the electronic
structure of nanodiamonds},
journal = {J. Comput. Chem.},
volume = {43},
number = {13},
pages = {923--929},
year = {2022},
url = {https://doi.org/10.1002/jcc.26849},
doi = {10.1002/JCC.26849},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KirschbaumPDB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Kloo22,
author = {Lars Kloo},
title = {On closed-shell interactions between heavy main-group elements},
journal = {J. Comput. Chem.},
volume = {43},
number = {29},
pages = {1985--1996},
year = {2022},
url = {https://doi.org/10.1002/jcc.26999},
doi = {10.1002/JCC.26999},
timestamp = {Mon, 24 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Kloo22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KognoleLPJCLHMI22,
author = {Abhishek A. Kognole and
Jumin Lee and
Sang{-}Jun Park and
Sunhwan Jo and
Payal Chatterjee and
Justin A. Lemkul and
Jing Huang and
Alexander D. MacKerell Jr. and
Wonpil Im},
title = {{CHARMM-GUI} Drude prepper for molecular dynamics simulation using
the classical Drude polarizable force field},
journal = {J. Comput. Chem.},
volume = {43},
number = {5},
pages = {359--375},
year = {2022},
url = {https://doi.org/10.1002/jcc.26795},
doi = {10.1002/JCC.26795},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/KognoleLPJCLHMI22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KongB22,
author = {Linghan Kong and
Richard A. Bryce},
title = {Modeling pyranose ring pucker in carbohydrates using machine learning
and semi-empirical quantum chemical methods},
journal = {J. Comput. Chem.},
volume = {43},
number = {30},
pages = {2009--2022},
year = {2022},
url = {https://doi.org/10.1002/jcc.27000},
doi = {10.1002/JCC.27000},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KongB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Koput22,
author = {Jacek Koput},
title = {Ground-state potential energy functions and vibration-rotation energy
levels of beryllium lithium and its cation},
journal = {J. Comput. Chem.},
volume = {43},
number = {7},
pages = {491--498},
year = {2022},
url = {https://doi.org/10.1002/jcc.26809},
doi = {10.1002/JCC.26809},
timestamp = {Wed, 23 Feb 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/Koput22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Koput22a,
author = {Jacek Koput},
title = {Ab initio characterization of the aluminum dimer in its {X} 3 {\(\Pi\)}
u and {A} 3 {\(\sum\)} g - electronic states},
journal = {J. Comput. Chem.},
volume = {43},
number = {14},
pages = {986--993},
year = {2022},
url = {https://doi.org/10.1002/jcc.26857},
doi = {10.1002/JCC.26857},
timestamp = {Thu, 02 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Koput22a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KorsayeLC22,
author = {Feven Alemu Korsaye and
Aur{\'{e}}lien de la Lande and
Ilaria Ciofini},
title = {Following the density evolution using real time density functional
theory and density based indexes: Application to model push-pull molecules},
journal = {J. Comput. Chem.},
volume = {43},
number = {22},
pages = {1464--1473},
year = {2022},
url = {https://doi.org/10.1002/jcc.26932},
doi = {10.1002/JCC.26932},
timestamp = {Thu, 25 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KorsayeLC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Kosenkov22,
author = {Dmytro Kosenkov},
title = {PyFREC 2.0: Software for excitation energy transfer modeling},
journal = {J. Comput. Chem.},
volume = {43},
number = {19},
pages = {1320--1328},
year = {2022},
url = {https://doi.org/10.1002/jcc.26930},
doi = {10.1002/JCC.26930},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/Kosenkov22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KrausK22,
author = {Jakob Kraus and
Jens Kortus},
title = {A theoretical investigation into gallic acid pyrolysis},
journal = {J. Comput. Chem.},
volume = {43},
number = {15},
pages = {1023--1032},
year = {2022},
url = {https://doi.org/10.1002/jcc.26865},
doi = {10.1002/JCC.26865},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KrausK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KroegerK22,
author = {Asja A. Kroeger and
Amir Karton},
title = {Cover Image},
journal = {J. Comput. Chem.},
volume = {43},
number = {2},
pages = {i},
year = {2022},
url = {https://doi.org/10.1002/jcc.26789},
doi = {10.1002/JCC.26789},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KroegerK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KroegerK22a,
author = {Asja A. Kroeger and
Amir Karton},
title = {Graphene-induced planarization of cyclooctatetraene derivatives},
journal = {J. Comput. Chem.},
volume = {43},
number = {2},
pages = {96--105},
year = {2022},
url = {https://doi.org/10.1002/jcc.26774},
doi = {10.1002/JCC.26774},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KroegerK22a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KumarDPRP22,
author = {Sivakumar Prasanth Kumar and
Nandan Y. Dixit and
Chirag N. Patel and
Rakesh M. Rawal and
Himanshu A. Pandya},
title = {PharmRF: {A} machine-learning scoring function to identify the best
protein-ligand complexes for structure-based pharmacophore screening
with high enrichments},
journal = {J. Comput. Chem.},
volume = {43},
number = {12},
pages = {847--863},
year = {2022},
url = {https://doi.org/10.1002/jcc.26840},
doi = {10.1002/JCC.26840},
timestamp = {Wed, 27 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KumarDPRP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LabiakLS22,
author = {Rodrigo Labiak and
Carlile Lavor and
Michael Souza},
title = {Distance geometry and protein loop modeling},
journal = {J. Comput. Chem.},
volume = {43},
number = {5},
pages = {349--358},
year = {2022},
url = {https://doi.org/10.1002/jcc.26796},
doi = {10.1002/JCC.26796},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LabiakLS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LamineGJF22,
author = {Walid Lamine and
Fr{\'{e}}d{\'{e}}ric Gu{\'{e}}gan and
Fran{\c{c}}ois J{\'{e}}r{\^{o}}me and
Gilles Frapper},
title = {Theoretical exploration of the reactivity of cellulose models under
non-thermal plasma conditions - mechanistic and {NBO} studies},
journal = {J. Comput. Chem.},
volume = {43},
number = {20},
pages = {1334--1341},
year = {2022},
url = {https://doi.org/10.1002/jcc.26934},
doi = {10.1002/JCC.26934},
timestamp = {Thu, 25 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LamineGJF22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LaunB22,
author = {Joachim Laun and
Thomas Bredow},
title = {BSSE-corrected consistent Gaussian basis sets of triple-zeta valence
with polarization quality of the fifth period for solid-state calculations},
journal = {J. Comput. Chem.},
volume = {43},
number = {12},
pages = {839--846},
year = {2022},
url = {https://doi.org/10.1002/jcc.26839},
doi = {10.1002/JCC.26839},
timestamp = {Fri, 29 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LaunB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Lefrancois-Gagnon22,
author = {Kevin M. Lefrancois{-}Gagnon and
Robert C. Mawhinney},
title = {Toward universal substituent constants: Transferability of group descriptors
from the quantum theory of atoms in molecules},
journal = {J. Comput. Chem.},
volume = {43},
number = {4},
pages = {265--278},
year = {2022},
url = {https://doi.org/10.1002/jcc.26787},
doi = {10.1002/JCC.26787},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Lefrancois-Gagnon22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeskourovaK22,
author = {Aneta Leskourov{\'{a}} and
Michal H. Kol{\'{a}}r},
title = {The effect of off-center {\(\sigma\)}-hole on the atom-centered partial
charges in halogenated molecules},
journal = {J. Comput. Chem.},
volume = {43},
number = {12},
pages = {864--869},
year = {2022},
url = {https://doi.org/10.1002/jcc.26841},
doi = {10.1002/JCC.26841},
timestamp = {Wed, 27 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LeskourovaK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LevinaKAT22,
author = {Elena O. Levina and
Maria G. Khrenova and
Andrey A. Astakhov and
Vladimir G. Tsirelson},
title = {Keto-enol tautomerism from the electron delocalization perspective},
journal = {J. Comput. Chem.},
volume = {43},
number = {15},
pages = {1000--1010},
year = {2022},
url = {https://doi.org/10.1002/jcc.26858},
doi = {10.1002/JCC.26858},
timestamp = {Thu, 02 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LevinaKAT22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiLSMZ22,
author = {Xuening Li and
Ying Li and
Yuanyuan Sun and
Lingpeng Meng and
Yanli Zeng},
title = {BF3-Catalyzed Mukaiyama aldol reaction of acetaldehyde with 2-siloxy-1-propene},
journal = {J. Comput. Chem.},
volume = {43},
number = {6},
pages = {402--412},
year = {2022},
url = {https://doi.org/10.1002/jcc.26800},
doi = {10.1002/JCC.26800},
timestamp = {Wed, 23 Feb 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/LiLSMZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiWFXLL22,
author = {Yunzhi Li and
Dong Wang and
Fangjia Fu and
Qiying Xia and
Wei Li and
Shuhua Li},
title = {Structures and properties of ionic crystals and condensed phase ionic
liquids predicted with the generalized energy-based fragmentation
method},
journal = {J. Comput. Chem.},
volume = {43},
number = {10},
pages = {704--716},
year = {2022},
url = {https://doi.org/10.1002/jcc.26828},
doi = {10.1002/JCC.26828},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiWFXLL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiYXFMPSKJ22,
author = {Zi Li and
Yong Yang and
Tianlv Xu and
Herbert Fr{\"{u}}chtl and
Tanja Van Mourik and
Martin J. Paterson and
Yasuteru Shigeta and
Steven R. Kirk and
Samantha Jenkins},
title = {Next generation quantum theory of atoms in molecules for the design
of emitters exhibiting thermally activated delayed fluorescence with
laser irradiation},
journal = {J. Comput. Chem.},
volume = {43},
number = {3},
pages = {206--214},
year = {2022},
url = {https://doi.org/10.1002/jcc.26783},
doi = {10.1002/JCC.26783},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/LiYXFMPSKJ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuRGDY22,
author = {Cui Liu and
Yang Ren and
Xiao{-}qin Gao and
Xue Du and
Zhong{-}Zhi Yang},
title = {Development of {QM/MM} {(ABEEM} polarizable force field) method to
simulate the excision reaction mechanism of damaged cytosine},
journal = {J. Comput. Chem.},
volume = {43},
number = {32},
pages = {2139--2153},
year = {2022},
url = {https://doi.org/10.1002/jcc.27008},
doi = {10.1002/JCC.27008},
timestamp = {Mon, 05 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/LiuRGDY22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuXPXZKYY22,
author = {Dong Liu and
Song Xu and
Gerui Pei and
Jianzhi Xu and
Xintian Zhao and
Chuncai Kong and
Zhimao Yang and
Tao Yang},
title = {Geometries, electronic structures, and bonding properties of endohedral
Group-14 Zintl clusters TM@E10 {(TM} = Fe, Co, Ni; {E} = Ge, Sn, Pb)},
journal = {J. Comput. Chem.},
volume = {43},
number = {12},
pages = {828--838},
year = {2022},
url = {https://doi.org/10.1002/jcc.26838},
doi = {10.1002/JCC.26838},
timestamp = {Wed, 27 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiuXPXZKYY22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LongBHWSF22,
author = {Danny K. Long and
Wolfgang Bangerth and
Derek R. Handwerk and
Christopher B. Whitehead and
Patrick D. Shipman and
Richard G. Finke},
title = {Estimating reaction parameters in mechanism-enabled population balance
models of nanoparticle size distributions: {A} Bayesian inverse problem
approach},
journal = {J. Comput. Chem.},
volume = {43},
number = {1},
pages = {43--56},
year = {2022},
url = {https://doi.org/10.1002/jcc.26770},
doi = {10.1002/JCC.26770},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LongBHWSF22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LuC22,
author = {Tian Lu and
Qinxue Chen},
title = {Independent gradient model based on Hirshfeld partition: {A} new method
for visual study of interactions in chemical systems},
journal = {J. Comput. Chem.},
volume = {43},
number = {8},
pages = {539--555},
year = {2022},
url = {https://doi.org/10.1002/jcc.26812},
doi = {10.1002/JCC.26812},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LuC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LubeckaL22,
author = {Emilia A. Lubecka and
Adam Liwo},
title = {A coarse-grained approach to NMR-data-assisted modeling of protein
structures},
journal = {J. Comput. Chem.},
volume = {43},
number = {31},
pages = {2047--2059},
year = {2022},
url = {https://doi.org/10.1002/jcc.27003},
doi = {10.1002/JCC.27003},
timestamp = {Sun, 13 Nov 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/LubeckaL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LuiseDTCL22,
author = {Davide Luise and
Massimo Christian D'Alterio and
Giovanni Talarico and
Ilaria Ciofini and
Fr{\'{e}}d{\'{e}}ric Labat},
title = {Modeling the spectral properties of poly(x-phenylenediamine) conducting
polymers using a combined {TD-DFT} and electrostatic embedding approach},
journal = {J. Comput. Chem.},
volume = {43},
number = {30},
pages = {2001--2008},
year = {2022},
url = {https://doi.org/10.1002/jcc.26955},
doi = {10.1002/JCC.26955},
timestamp = {Tue, 06 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/LuiseDTCL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MacedoH22,
author = {Gabriel Kossaka Macedo and
Roberto Luiz Andrade Haiduke},
title = {The performance of exchange - correlation functionals in describing
electron density parameters of saddle point structures along chemical
reactions},
journal = {J. Comput. Chem.},
volume = {43},
number = {27},
pages = {1830--1838},
year = {2022},
url = {https://doi.org/10.1002/jcc.26985},
doi = {10.1002/JCC.26985},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/MacedoH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MandalKKMN22,
author = {Sagarmoy Mandal and
Ritama Kar and
Tobias Kl{\"{o}}ffel and
Bernd Meyer and
Nisanth N. Nair},
title = {Improving the scaling and performance of multiple time stepping-based
molecular dynamics with hybrid density functionals},
journal = {J. Comput. Chem.},
volume = {43},
number = {9},
pages = {588--597},
year = {2022},
url = {https://doi.org/10.1002/jcc.26816},
doi = {10.1002/JCC.26816},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MandalKKMN22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MarafIPZBRIR22,
author = {Mbah Bake Maraf and
Adjieufack Abel Idrice and
Manwal A. Mekoung P{\'{e}}lagie and
Auguste Abouem A. Zintchem and
Gouet Bebga and
Lydia Rhyman and
Mbouombouo Ndassa Ibrahim and
Ponnadurai Ramasami},
title = {Decoding the reaction mechanism of the cyclocondensation of ethyl
acetate2-oxo-2-(4-oxo-4H-pyrido [1.2-a] pyrimidin-3-yl) polyazaheterocycle
and ethylenediamine using bond evolution theory},
journal = {J. Comput. Chem.},
volume = {43},
number = {14},
pages = {972--985},
year = {2022},
url = {https://doi.org/10.1002/jcc.26853},
doi = {10.1002/JCC.26853},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MarafIPZBRIR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MarciszGBSZS22,
author = {Mateusz Marcisz and
Margrethe Gaardl{\o}s and
Krzysztof K. Bojarski and
Till Siebenmorgen and
Martin Zacharias and
Sergey A. Samsonov},
title = {Explicit solvent repulsive scaling replica exchange molecular dynamics
{(RS-REMD)} in molecular modeling of protein-glycosaminoglycan complexes},
journal = {J. Comput. Chem.},
volume = {43},
number = {24},
pages = {1633--1640},
year = {2022},
url = {https://doi.org/10.1002/jcc.26965},
doi = {10.1002/JCC.26965},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MarciszGBSZS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Martinez-ArayaI22,
author = {Jorge I. Mart{\'{\i}}nez{-}Araya and
Rafael Islas},
title = {Analysis in silico of chemical reactivity employing the local hyper-softness
in some classic aromatic compounds, boron aromatic clusters and all-metal
aromatic clusters},
journal = {J. Comput. Chem.},
volume = {43},
number = {1},
pages = {29--42},
year = {2022},
url = {https://doi.org/10.1002/jcc.26769},
doi = {10.1002/JCC.26769},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Martinez-ArayaI22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MatheaPR22,
author = {Tina Mathea and
Taras Petrenko and
Guntram Rauhut},
title = {Advances in vibrational configuration interaction theory - part 2:
Fast screening of the correlation space},
journal = {J. Comput. Chem.},
volume = {43},
number = {1},
pages = {6--18},
year = {2022},
url = {https://doi.org/10.1002/jcc.26764},
doi = {10.1002/JCC.26764},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MatheaPR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MatveevaEKH22,
author = {Regina Matveeva and
Merete Falck Erichsen and
Henrik Koch and
Ida{-}Marie H{\o}yvik},
title = {The effect of midbond functions on interaction energies computed using
{MP2} and {CCSD(T)}},
journal = {J. Comput. Chem.},
volume = {43},
number = {2},
pages = {121--131},
year = {2022},
url = {https://doi.org/10.1002/jcc.26777},
doi = {10.1002/JCC.26777},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MatveevaEKH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MedvesFS22,
author = {Marco Medves and
Giovanna Fronzoni and
Mauro Stener},
title = {Optimization of density fitting auxiliary Slater-type basis functions
for time-dependent density functional theory},
journal = {J. Comput. Chem.},
volume = {43},
number = {28},
pages = {1923--1935},
year = {2022},
url = {https://doi.org/10.1002/jcc.26992},
doi = {10.1002/JCC.26992},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MedvesFS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MifkovicHV22,
author = {Maleigh Mifkovic and
Daniel J. Van Hoomissen and
Shubham Vyas},
title = {Conformational distributions of helical perfluoroalkyl substances
and impacts on stability},
journal = {J. Comput. Chem.},
volume = {43},
number = {24},
pages = {1656--1661},
year = {2022},
url = {https://doi.org/10.1002/jcc.26967},
doi = {10.1002/JCC.26967},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MifkovicHV22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MifkovicPV22,
author = {Maleigh Mifkovic and
Jessica Pauling and
Shubham Vyas},
title = {Computational protocol for predicting 19F {NMR} chemical shifts for
{PFAS} and connection to {PFAS} structure},
journal = {J. Comput. Chem.},
volume = {43},
number = {20},
pages = {1355--1361},
year = {2022},
url = {https://doi.org/10.1002/jcc.26939},
doi = {10.1002/JCC.26939},
timestamp = {Mon, 25 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MifkovicPV22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ModeeLP22,
author = {Rohit Modee and
Siddhartha Laghuvarapu and
U. Deva Priyakumar},
title = {Benchmark study on deep neural network potentials for small organic
molecules},
journal = {J. Comput. Chem.},
volume = {43},
number = {5},
pages = {308--318},
year = {2022},
url = {https://doi.org/10.1002/jcc.26790},
doi = {10.1002/JCC.26790},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ModeeLP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MollahosseiniSA22,
author = {Arash Mollahosseini and
Shaghayegh Saadati and
Amira Abdelrasoul},
title = {Effects of mussel-inspired co-deposition of 2-hydroxymethyl methacrylate
and poly (2-methoxyethyl acrylate) on the hydrophilicity and binding
tendency of common hemodialysis membranes: Molecular dynamics simulations
and molecular docking studies},
journal = {J. Comput. Chem.},
volume = {43},
number = {1},
pages = {57--73},
year = {2022},
url = {https://doi.org/10.1002/jcc.26773},
doi = {10.1002/JCC.26773},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MollahosseiniSA22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MonroeK22,
author = {Lyman Monroe and
Daisuke Kihara},
title = {Using steered molecular dynamic tension for assessing quality of computational
protein structure models},
journal = {J. Comput. Chem.},
volume = {43},
number = {17},
pages = {1140--1150},
year = {2022},
url = {https://doi.org/10.1002/jcc.26876},
doi = {10.1002/JCC.26876},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MonroeK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MontiSA22,
author = {Marta Monti and
Mauro Stener and
Massimiliano Aschi},
title = {A computational approach for modeling electronic circular dichroism
of solvated chromophores},
journal = {J. Comput. Chem.},
volume = {43},
number = {30},
pages = {2023--2036},
year = {2022},
url = {https://doi.org/10.1002/jcc.27001},
doi = {10.1002/JCC.27001},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MontiSA22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Munoz-CastroD22,
author = {Alvaro Mu{\~{n}}oz{-}Castro and
H. V. Rasika Dias},
title = {Bonding and 13C-NMR properties of coinage metal tris(ethylene) and
tris(norbornene) complexes: Evaluation of the role of relativistic
effects from {DFT} calculations},
journal = {J. Comput. Chem.},
volume = {43},
number = {27},
pages = {1848--1855},
year = {2022},
url = {https://doi.org/10.1002/jcc.26987},
doi = {10.1002/JCC.26987},
timestamp = {Mon, 05 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/Munoz-CastroD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MuzK22,
author = {Iskender Muz and
Mustafa Kurban},
title = {Zinc oxide nanoclusters and their potential application as {CH4} and
{CO2} gas sensors: Insight from {DFT} and {TD-DFT}},
journal = {J. Comput. Chem.},
volume = {43},
number = {27},
pages = {1839--1847},
year = {2022},
url = {https://doi.org/10.1002/jcc.26986},
doi = {10.1002/JCC.26986},
timestamp = {Tue, 18 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MuzK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NagS22,
author = {Shubhadeep Nag and
Yashonath Subramanian},
title = {Separation of hydrocarbon mixture of neopentane and n-hexane using
NaY zeolite: Large distinct diffusivity},
journal = {J. Comput. Chem.},
volume = {43},
number = {10},
pages = {660--673},
year = {2022},
url = {https://doi.org/10.1002/jcc.26824},
doi = {10.1002/JCC.26824},
timestamp = {Wed, 27 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NagS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NguyenI22,
author = {Anh L. P. Nguyen and
Ekaterina I. Izgorodina},
title = {Behavior of counterpoise correction in many-body molecular clusters
of organic compounds: Hartree-Fock interaction energy perspective},
journal = {J. Comput. Chem.},
volume = {43},
number = {8},
pages = {568--576},
year = {2022},
url = {https://doi.org/10.1002/jcc.26814},
doi = {10.1002/JCC.26814},
timestamp = {Fri, 13 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NguyenI22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NguyenYM22,
author = {Catrina Nguyen and
Lauren M. Yearwood and
Michelle E. McCully},
title = {Thermostabilization mechanisms in thermophilic versus mesophilic three-helix
bundle proteins},
journal = {J. Comput. Chem.},
volume = {43},
number = {3},
pages = {197--205},
year = {2022},
url = {https://doi.org/10.1002/jcc.26782},
doi = {10.1002/JCC.26782},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NguyenYM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NikolaienkoGD22,
author = {Tymofii Yu. Nikolaienko and
Oleksandr Gurbych and
Maksym Druchok},
title = {Complex machine learning model needs complex testing: Examining predictability
of molecular binding affinity by a graph neural network},
journal = {J. Comput. Chem.},
volume = {43},
number = {10},
pages = {728--739},
year = {2022},
url = {https://doi.org/10.1002/jcc.26831},
doi = {10.1002/JCC.26831},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NikolaienkoGD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OmodemiKK22,
author = {Oluwaseun Omodemi and
Martina Kaledin and
Alexey L. Kaledin},
title = {Permutationally invariant polynomial representation of polarizability
tensor surfaces for linear regression analysis},
journal = {J. Comput. Chem.},
volume = {43},
number = {22},
pages = {1495--1503},
year = {2022},
url = {https://doi.org/10.1002/jcc.26952},
doi = {10.1002/JCC.26952},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OmodemiKK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OtlyotovM22,
author = {Arseniy A. Otlyotov and
Yury Minenkov},
title = {Conformational energies of microsolvated Na+ clusters with protic
and aprotic solvents from GFNn-xTB methods},
journal = {J. Comput. Chem.},
volume = {43},
number = {27},
pages = {1856--1863},
year = {2022},
url = {https://doi.org/10.1002/jcc.26988},
doi = {10.1002/JCC.26988},
timestamp = {Tue, 18 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OtlyotovM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PascaleDGD22,
author = {Fabien Pascale and
Philippe D'Arco and
Francesco Silvio Gentile and
Roberto Dovesi},
title = {Strategies for the optimization of the structure of crystalline compounds},
journal = {J. Comput. Chem.},
volume = {43},
number = {3},
pages = {184--196},
year = {2022},
url = {https://doi.org/10.1002/jcc.26781},
doi = {10.1002/JCC.26781},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PascaleDGD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PerronMTSRGDBSH22,
author = {Quentin Perron and
Olivier Mirguet and
Hamza Tajmouati and
Adam Skiredj and
Anne Rojas and
Arnaud Gohier and
Pierre Ducrot and
Marie{-}Pierre Bourguignon and
Patricia Sansilvestri{-}Morel and
Nicolas Do Huu and
Fran{\c{c}}oise Gellibert and
Yann Gaston{-}Math{\'{e}}},
title = {Deep generative models for ligand-based de novo design applied to
multi-parametric optimization},
journal = {J. Comput. Chem.},
volume = {43},
number = {10},
pages = {692--703},
year = {2022},
url = {https://doi.org/10.1002/jcc.26826},
doi = {10.1002/JCC.26826},
timestamp = {Fri, 13 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PerronMTSRGDBSH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PhamNTVPHMTPVN22,
author = {T. Ngoc Han Pham and
Trung Hai Nguyen and
Nguyen Minh Tam and
Thien Y. Vu and
Nhat Truong Pham and
Nguyen Truong Huy and
Binh Khanh Mai and
Nguyen Thanh Tung and
Minh Quan Pham and
Van V. Vu and
Son Tung Ngo},
title = {Improving ligand-ranking of AutoDock Vina by changing the empirical
parameters},
journal = {J. Comput. Chem.},
volume = {43},
number = {3},
pages = {160--169},
year = {2022},
url = {https://doi.org/10.1002/jcc.26779},
doi = {10.1002/JCC.26779},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PhamNTVPHMTPVN22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PiotrowskiOPG22,
author = {Maur{\'{\i}}cio J. Piotrowski and
Renato Pereira Orenha and
Renato L. T. Parreira and
Diego Guedes{-}Sobrinho},
title = {Assessment of the van der Waals, Hubbard {U} parameter and spin-orbit
coupling corrections on the 2D/3D structures from metal gold congeners
clusters},
journal = {J. Comput. Chem.},
volume = {43},
number = {4},
pages = {230--243},
year = {2022},
url = {https://doi.org/10.1002/jcc.26784},
doi = {10.1002/JCC.26784},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PiotrowskiOPG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PoletoL22,
author = {Marcelo Dep{\'{o}}lo Pol{\^{e}}to and
Justin A. Lemkul},
title = {TUP{\~{A}}: Electric field analyses for molecular simulations},
journal = {J. Comput. Chem.},
volume = {43},
number = {16},
pages = {1113--1119},
year = {2022},
url = {https://doi.org/10.1002/jcc.26873},
doi = {10.1002/JCC.26873},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PoletoL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PramanikPRS22,
author = {Debabrata Pramanik and
Aiswarya B. Pawar and
Sudip Roy and
Jayant K. Singh},
title = {Mechanistic insights of key host proteins and potential repurposed
inhibitors regulating SARS-CoV-2 pathway},
journal = {J. Comput. Chem.},
volume = {43},
number = {18},
pages = {1237--1250},
year = {2022},
url = {https://doi.org/10.1002/jcc.26888},
doi = {10.1002/JCC.26888},
timestamp = {Tue, 28 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PramanikPRS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PrentisSBAR22,
author = {Lauren E. Prentis and
Courtney D. Singleton and
John D. Bickel and
William J. Allen and
Robert C. Rizzo},
title = {A molecular evolution algorithm for ligand design in {DOCK}},
journal = {J. Comput. Chem.},
volume = {43},
number = {29},
pages = {1942--1963},
year = {2022},
url = {https://doi.org/10.1002/jcc.26993},
doi = {10.1002/JCC.26993},
timestamp = {Mon, 24 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PrentisSBAR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/QianLWZXZ22,
author = {Ying Qian and
Xuelian Li and
Jian Wu and
Aimin Zhou and
Zhijian Xu and
Qian Zhang},
title = {Cover Image},
journal = {J. Comput. Chem.},
volume = {43},
number = {4},
pages = {i},
year = {2022},
url = {https://doi.org/10.1002/jcc.26805},
doi = {10.1002/JCC.26805},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/QianLWZXZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/QianLWZXZ22a,
author = {Ying Qian and
Xuelian Li and
Jian Wu and
Aimin Zhou and
Zhijian Xu and
Qian Zhang},
title = {Picture-word order compound protein interaction: Predicting compound-protein
interaction using structural images of compounds},
journal = {J. Comput. Chem.},
volume = {43},
number = {4},
pages = {255--264},
year = {2022},
url = {https://doi.org/10.1002/jcc.26786},
doi = {10.1002/JCC.26786},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/QianLWZXZ22a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RajasekharDKMC22,
author = {Sreerama Rajasekhar and
Soumyadip Das and
Ramanathan Karuppasamy and
Balamurali Musuvathi Motilal and
Kaushik Chanda},
title = {Identification of novel inhibitors for Prp protein of Mycobacterium
tuberculosis by structure based drug design, and molecular dynamics
simulations},
journal = {J. Comput. Chem.},
volume = {43},
number = {9},
pages = {619--630},
year = {2022},
url = {https://doi.org/10.1002/jcc.26823},
doi = {10.1002/JCC.26823},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RajasekharDKMC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RaubenoltR22,
author = {Bryan A. Raubenolt and
Steven W. Rick},
title = {Simulation studies of polypeptoids using replica exchange with dynamical
scaling and dihedral biasing},
journal = {J. Comput. Chem.},
volume = {43},
number = {18},
pages = {1229--1236},
year = {2022},
url = {https://doi.org/10.1002/jcc.26887},
doi = {10.1002/JCC.26887},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RaubenoltR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RayonC22,
author = {V{\'{\i}}ctor M. Ray{\'{o}}n and
Iv{\'{a}}n Cabria},
title = {Assessment of density functional approximations for {N2} and {CO2}
physisorption on benzene and graphene},
journal = {J. Comput. Chem.},
volume = {43},
number = {21},
pages = {1403--1419},
year = {2022},
url = {https://doi.org/10.1002/jcc.26945},
doi = {10.1002/JCC.26945},
timestamp = {Wed, 27 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RayonC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RiccardiTBPDMKT22,
author = {Demian Riccardi and
Zachary Trautt and
Ala Bazyleva and
Eugene Paulechka and
Vladimir Diky and
Joseph W. Magee and
Andrei F. Kazakov and
Scott A. Townsend and
Chris D. Muzny},
title = {Towards improved FAIRness of the ThermoML Archive},
journal = {J. Comput. Chem.},
volume = {43},
number = {12},
pages = {879--887},
year = {2022},
url = {https://doi.org/10.1002/jcc.26842},
doi = {10.1002/JCC.26842},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RiccardiTBPDMKT22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RoeB22,
author = {Daniel R. Roe and
Christina Bergonzo},
title = {prepareforleap: An automated tool for fast PDB-to-parameter generation},
journal = {J. Comput. Chem.},
volume = {43},
number = {13},
pages = {930--935},
year = {2022},
url = {https://doi.org/10.1002/jcc.26847},
doi = {10.1002/JCC.26847},
timestamp = {Wed, 18 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RoeB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SaltaVKTBV22,
author = {Zoi Salta and
Mauricio Vega{-}Teijido and
Aline Katz and
Nicola Tasinato and
Vincenzo Barone and
Oscar N. Ventura},
title = {Dipolar 1, 3-cycloaddition of thioformaldehyde S-methylide {(CH2SCH2)}
to ethylene and acetylene. {A} comparison with (valence) isoelectronic
O3, SO2, {CH2OO} and {CH2SO}},
journal = {J. Comput. Chem.},
volume = {43},
number = {21},
pages = {1420--1433},
year = {2022},
url = {https://doi.org/10.1002/jcc.26946},
doi = {10.1002/JCC.26946},
timestamp = {Mon, 25 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SaltaVKTBV22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Sanchez-Gonzalez22,
author = {Angel Sanchez{-}Gonzalez and
Pierre Grenut and
Adri{\`{a}} Gil},
title = {Influence of conventional hydrogen bonds in the intercalation of phenanthroline
derivatives with {DNA:} The important role of the sugar and phosphate
backbone},
journal = {J. Comput. Chem.},
volume = {43},
number = {11},
pages = {804--821},
year = {2022},
url = {https://doi.org/10.1002/jcc.26836},
doi = {10.1002/JCC.26836},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Sanchez-Gonzalez22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SarmahKKG22,
author = {Kangkan Sarmah and
Amlan J. Kalita and
Dimpul Konwar and
Ankur K. Guha},
title = {Hydrogen storage capacity of Be2(NLi)2 cluster with ultra-short beryllium-beryllium
distance},
journal = {J. Comput. Chem.},
volume = {43},
number = {26},
pages = {1764--1770},
year = {2022},
url = {https://doi.org/10.1002/jcc.26976},
doi = {10.1002/JCC.26976},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SarmahKKG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Scheiner22,
author = {Steve Scheiner},
title = {Maximal occupation by bases of {\(\pi\)}-hole bands surrounding linear
molecules},
journal = {J. Comput. Chem.},
volume = {43},
number = {5},
pages = {319--330},
year = {2022},
url = {https://doi.org/10.1002/jcc.26792},
doi = {10.1002/JCC.26792},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Scheiner22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Scheiner22a,
author = {Steve Scheiner},
title = {On the reliability of atoms in molecules, noncovalent index, and natural
bond orbital to identify and quantify noncovalent bonds},
journal = {J. Comput. Chem.},
volume = {43},
number = {26},
pages = {1814--1824},
year = {2022},
url = {https://doi.org/10.1002/jcc.26983},
doi = {10.1002/JCC.26983},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Scheiner22a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SearchCW22,
author = {Stefan D. Search and
Christopher D. Cooper and
Elwin van't Wout},
title = {Towards optimal boundary integral formulations of the Poisson-Boltzmann
equation for molecular electrostatics},
journal = {J. Comput. Chem.},
volume = {43},
number = {10},
pages = {674--691},
year = {2022},
url = {https://doi.org/10.1002/jcc.26825},
doi = {10.1002/JCC.26825},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SearchCW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SeegerI22,
author = {Zoe L. Seeger and
Ekaterina I. Izgorodina},
title = {A {DLPNO-CCSD(T)} benchmarking study of intermolecular interactions
of ionic liquids},
journal = {J. Comput. Chem.},
volume = {43},
number = {2},
pages = {106--120},
year = {2022},
url = {https://doi.org/10.1002/jcc.26776},
doi = {10.1002/JCC.26776},
timestamp = {Sat, 25 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SeegerI22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SemidalasM22,
author = {Emmanouil Semidalas and
Jan M. L. Martin},
title = {Automatic generation of complementary auxiliary basis sets for explicitly
correlated methods},
journal = {J. Comput. Chem.},
volume = {43},
number = {25},
pages = {1690--1700},
year = {2022},
url = {https://doi.org/10.1002/jcc.26970},
doi = {10.1002/JCC.26970},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SemidalasM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SerdtsevM22,
author = {Alexander V. Serdtsev and
Nadezhda I. Medvedeva},
title = {Electronic structure, sodium diffusion and redox potentials of low-symmetry
NaMFe(MoO4)3 {(M} = Mg, Ni)},
journal = {J. Comput. Chem.},
volume = {43},
number = {14},
pages = {953--960},
year = {2022},
url = {https://doi.org/10.1002/jcc.26851},
doi = {10.1002/JCC.26851},
timestamp = {Thu, 02 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SerdtsevM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SharmaC22,
author = {Jyoti Sharma and
Pier Alexandre Champagne},
title = {Benchmark of density functional theory methods for the study of organic
polysulfides},
journal = {J. Comput. Chem.},
volume = {43},
number = {32},
pages = {2131--2138},
year = {2022},
url = {https://doi.org/10.1002/jcc.27007},
doi = {10.1002/JCC.27007},
timestamp = {Mon, 05 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SharmaC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Shiga22,
author = {Motoyuki Shiga},
title = {Path integral Brownian chain molecular dynamics: {A} simple approximation
of quantum vibrational dynamics},
journal = {J. Comput. Chem.},
volume = {43},
number = {27},
pages = {1864--1879},
year = {2022},
url = {https://doi.org/10.1002/jcc.26989},
doi = {10.1002/JCC.26989},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Shiga22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShuWLC22,
author = {Zirui Shu and
Mincong Wu and
Jun Liao and
Changjun Chen},
title = {{FSATOOL} 2.0: An integrated molecular dynamics simulation and trajectory
data analysis program},
journal = {J. Comput. Chem.},
volume = {43},
number = {3},
pages = {215--224},
year = {2022},
url = {https://doi.org/10.1002/jcc.26772},
doi = {10.1002/JCC.26772},
timestamp = {Sat, 25 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ShuWLC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SimkoCCKS22,
author = {Ir{\'{e}}n Simk{\'{o}} and
Kalyani Chordiya and
Attila G. Cs{\'{a}}sz{\'{a}}r and
Mousumi Upadhyay Kahaly and
Tam{\'{a}}s Szidarovszky},
title = {A quantum-chemical perspective on the laser-induced alignment and
orientation dynamics of the {CH3X} {(X} = F, Cl, Br, {I)} molecules},
journal = {J. Comput. Chem.},
volume = {43},
number = {8},
pages = {519--538},
year = {2022},
url = {https://doi.org/10.1002/jcc.26811},
doi = {10.1002/JCC.26811},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SimkoCCKS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SimoneMTR22,
author = {Bruna Clara De Simone and
Gloria Mazzone and
Marirosa Toscano and
Nino Russo},
title = {On the origin of photodynamic activity of hypericin and its iodine-containing
derivatives},
journal = {J. Comput. Chem.},
volume = {43},
number = {30},
pages = {2037--2042},
year = {2022},
url = {https://doi.org/10.1002/jcc.27002},
doi = {10.1002/JCC.27002},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SimoneMTR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SolovyovSFS22,
author = {Ilia A. Solov'yov and
Gennady B. Sushko and
Ida Friis and
Andrey V. Solov'yov},
title = {Cover Image},
journal = {J. Comput. Chem.},
volume = {43},
number = {21},
pages = {i},
year = {2022},
url = {https://doi.org/10.1002/jcc.26961},
doi = {10.1002/JCC.26961},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SolovyovSFS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SolovyovSFS22a,
author = {Ilia A. Solov'yov and
Gennady B. Sushko and
Ida Friis and
Andrey V. Solov'yov},
title = {Multiscale modeling of stochastic dynamics processes with {MBN} Explorer},
journal = {J. Comput. Chem.},
volume = {43},
number = {21},
pages = {1442--1458},
year = {2022},
url = {https://doi.org/10.1002/jcc.26948},
doi = {10.1002/JCC.26948},
timestamp = {Wed, 27 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SolovyovSFS22a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SorbelliBBLC22,
author = {Diego Sorbelli and
Paola Belanzoni and
Leonardo Belpassi and
Ji{-}Woong Lee and
Gianluca Ciancaleoni},
title = {An ETS-NOCV-based computational strategies for the characterization
of concerted transition states involving {CO2}},
journal = {J. Comput. Chem.},
volume = {43},
number = {10},
pages = {717--727},
year = {2022},
url = {https://doi.org/10.1002/jcc.26829},
doi = {10.1002/JCC.26829},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SorbelliBBLC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SpiritiNW22,
author = {Justin Spiriti and
Frank No{\'{e}} and
Chung F. Wong},
title = {Simulation of ligand dissociation kinetics from the protein kinase
{PYK2}},
journal = {J. Comput. Chem.},
volume = {43},
number = {28},
pages = {1911--1922},
year = {2022},
url = {https://doi.org/10.1002/jcc.26991},
doi = {10.1002/JCC.26991},
timestamp = {Tue, 18 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SpiritiNW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SulznerHHH22,
author = {Niklas S{\"{u}}lzner and
Julia Haberhauer and
Christof H{\"{a}}ttig and
Arnim Hellweg},
title = {Prediction of acid pKa values in the solvent acetone based on {COSMO-RS}},
journal = {J. Comput. Chem.},
volume = {43},
number = {15},
pages = {1011--1022},
year = {2022},
url = {https://doi.org/10.1002/jcc.26864},
doi = {10.1002/JCC.26864},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SulznerHHH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TakabaWTAMKAOKM22,
author = {Kenichiro Takaba and
Chiduru Watanabe and
Atsushi Tokuhisa and
Yoshinobu Akinaga and
Biao Ma and
Ryo Kanada and
Mitsugu Araki and
Yasushi Okuno and
Yusuke Kawashima and
Hirotomo Moriwaki and
Norihito Kawashita and
Teruki Honma and
Kaori Fukuzawa and
Shigenori Tanaka},
title = {Protein-ligand binding affinity prediction of cyclin-dependent kinase-2
inhibitors by dynamically averaged fragment molecular orbital-based
interaction energy},
journal = {J. Comput. Chem.},
volume = {43},
number = {20},
pages = {1362--1371},
year = {2022},
url = {https://doi.org/10.1002/jcc.26940},
doi = {10.1002/JCC.26940},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TakabaWTAMKAOKM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Terteci-Popescu22,
author = {Andrada{-}Elena Terteci{-}Popescu and
Titus Adrian Beu},
title = {Branched polyethyleneimine: {CHARMM} force field and molecular dynamics
simulations},
journal = {J. Comput. Chem.},
volume = {43},
number = {31},
pages = {2072--2083},
year = {2022},
url = {https://doi.org/10.1002/jcc.27005},
doi = {10.1002/JCC.27005},
timestamp = {Sun, 13 Nov 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/Terteci-Popescu22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TolstykhLBNBA22,
author = {Daria Tolstykh and
Laurent Lemmens and
Stijn De Baerdemacker and
Dimitri Van Neck and
Patrick Bultinck and
Guillaume Acke},
title = {Uncovering Clar's aromatic -sextet rule in the Hubbard model using
Maximum Probability Domain Partitions},
journal = {J. Comput. Chem.},
volume = {43},
number = {7},
pages = {457--464},
year = {2022},
url = {https://doi.org/10.1002/jcc.26806},
doi = {10.1002/JCC.26806},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TolstykhLBNBA22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TossoZSMBAE22,
author = {Rodrigo D. Tosso and
M. Natalia C. Zarycz and
Ayel{\'{e}}n Schiel and
Luisa Goicoechea Moro and
H{\'{e}}ctor A. Baldoni and
Emilio Angelina and
Ricardo D. Enriz},
title = {Evaluating the conformational space of the active site of {D2} dopamine
receptor. Scope and limitations of the standard docking methods},
journal = {J. Comput. Chem.},
volume = {43},
number = {19},
pages = {1298--1312},
year = {2022},
url = {https://doi.org/10.1002/jcc.26938},
doi = {10.1002/JCC.26938},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TossoZSMBAE22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TrepteV22,
author = {Kai Trepte and
Johannes Voss},
title = {Data-driven and constrained optimization of semi-local exchange and
nonlocal correlation functionals for materials and surface chemistry},
journal = {J. Comput. Chem.},
volume = {43},
number = {16},
pages = {1104--1112},
year = {2022},
url = {https://doi.org/10.1002/jcc.26872},
doi = {10.1002/JCC.26872},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TrepteV22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VankayalaWPPKLW22,
author = {Sai Lakshmana Vankayala and
Luke C. Warrensford and
Amanda R. Pittman and
Benjamin C. Pollard and
Fiona L. Kearns and
Joseph D. Larkin and
H. Lee Woodcock III},
title = {CIFDock: {A} novel CHARMM-based flexible receptor-flexible ligand
docking protocol},
journal = {J. Comput. Chem.},
volume = {43},
number = {2},
pages = {84--95},
year = {2022},
url = {https://doi.org/10.1002/jcc.26759},
doi = {10.1002/JCC.26759},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VankayalaWPPKLW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VassettiL22,
author = {Dario Vassetti and
Fr{\'{e}}d{\'{e}}ric Labat},
title = {Towards a transferable nonelectrostatic model for continuum solvation:
The electrostatic and nonelectrostatic energy correction model},
journal = {J. Comput. Chem.},
volume = {43},
number = {20},
pages = {1372--1387},
year = {2022},
url = {https://doi.org/10.1002/jcc.26944},
doi = {10.1002/JCC.26944},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VassettiL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WalkerLWR22,
author = {Brandon D. Walker and
Chengwen Liu and
Elizabeth Wait and
Pengyu Y. Ren},
title = {Automation of {AMOEBA} polarizable force field for small molecules:
Poltype 2},
journal = {J. Comput. Chem.},
volume = {43},
number = {23},
pages = {1530--1542},
year = {2022},
url = {https://doi.org/10.1002/jcc.26954},
doi = {10.1002/JCC.26954},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WalkerLWR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangMJWYZMM22,
author = {Kai Wang and
Lin Miao and
Zezhao Jia and
Runyu Wang and
Guangjia Yin and
Xiaodong Zhu and
Ramiro Moro and
Lei Ma},
title = {Structural evolution and electronic properties of pure and semiconductor
atom doped in clusters: Inn-, InnSi-, and InnGe- (n = 3-16)},
journal = {J. Comput. Chem.},
volume = {43},
number = {29},
pages = {1978--1984},
year = {2022},
url = {https://doi.org/10.1002/jcc.26998},
doi = {10.1002/JCC.26998},
timestamp = {Sun, 12 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/WangMJWYZMM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WassenaarRVP22,
author = {Pim N. H. Wassenaar and
Emiel Rorije and
Martina G. Vijver and
Willie J. G. M. Peijnenburg},
title = {{ZZS} similarity tool: The online tool for similarity screening to
identify chemicals of potential concern},
journal = {J. Comput. Chem.},
volume = {43},
number = {15},
pages = {1042--1052},
year = {2022},
url = {https://doi.org/10.1002/jcc.26859},
doi = {10.1002/JCC.26859},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WassenaarRVP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WiederFBB22,
author = {Marcus Wieder and
Markus Fleck and
Benedict Braunsfeld and
Stefan Boresch},
title = {Alchemical free energy simulations without speed limits. {A} generic
framework to calculate free energy differences independent of the
underlying molecular dynamics program},
journal = {J. Comput. Chem.},
volume = {43},
number = {17},
pages = {1151--1160},
year = {2022},
url = {https://doi.org/10.1002/jcc.26877},
doi = {10.1002/JCC.26877},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WiederFBB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WilsonKL22,
author = {Leighton Wilson and
Robert Krasny and
Tyler Luchko},
title = {Accelerating the 3D reference interaction site model theory of molecular
solvation with treecode summation and cut-offs},
journal = {J. Comput. Chem.},
volume = {43},
number = {18},
pages = {1251--1270},
year = {2022},
url = {https://doi.org/10.1002/jcc.26889},
doi = {10.1002/JCC.26889},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WilsonKL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/XiongZXCDX22,
author = {Yuqing Xiong and
Juan Zeng and
Fei Xia and
Qiang Cui and
Xianming Deng and
Xin Xu},
title = {Conformations and binding pockets of HRas and its guanine nucleotide
exchange factors complexes in the guanosine triphosphate exchange
process},
journal = {J. Comput. Chem.},
volume = {43},
number = {13},
pages = {906--916},
year = {2022},
url = {https://doi.org/10.1002/jcc.26846},
doi = {10.1002/JCC.26846},
timestamp = {Wed, 18 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/XiongZXCDX22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/XuLWFLDHLL22,
author = {Shanshan Xu and
You Li and
Donghan Wang and
Chao Fang and
Chengwei Luo and
Jiankun Deng and
LiHong Hu and
Hui Li and
Hongzhi Li},
title = {Efficient prediction for high precision {CO-N2} potential energy surface
by stacking ensemble {DNN}},
journal = {J. Comput. Chem.},
volume = {43},
number = {4},
pages = {244--254},
year = {2022},
url = {https://doi.org/10.1002/jcc.26785},
doi = {10.1002/JCC.26785},
timestamp = {Mon, 01 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/XuLWFLDHLL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YangJZYX22,
author = {Xiao Yang and
Mingyu Ji and
Cong Zhang and
Xiaoning Yang and
Zhijun Xu},
title = {Physical insight into the entropy-driven ion association},
journal = {J. Comput. Chem.},
volume = {43},
number = {24},
pages = {1621--1632},
year = {2022},
url = {https://doi.org/10.1002/jcc.26963},
doi = {10.1002/JCC.26963},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YangJZYX22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YuanLZLZ22,
author = {Kun Yuan and
Meng{-}Yang Li and
Yao{-}Xiao Zhao and
Yanzhi Liu and
Xiang Zhao},
title = {Composition-selective full inclusion host-guest interaction of azobenzene-containing
photoresponsive nanoring with fullerene {C60}},
journal = {J. Comput. Chem.},
volume = {43},
number = {19},
pages = {1276--1285},
year = {2022},
url = {https://doi.org/10.1002/jcc.26931},
doi = {10.1002/JCC.26931},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YuanLZLZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YuanWGY22,
author = {Lihuan Yuan and
Chengkun Wu and
Xiaowei Guo and
Canqun Yang},
title = {ParaCopasi: {A} package for parallel biochemical simulation and analysis},
journal = {J. Comput. Chem.},
volume = {43},
number = {2},
pages = {144--154},
year = {2022},
url = {https://doi.org/10.1002/jcc.26775},
doi = {10.1002/JCC.26775},
timestamp = {Sat, 25 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/YuanWGY22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangLLL22,
author = {Guan Zhang and
Jin Li and
Xinxin Liang and
Zongkuan Liu},
title = {Automated reaction mechanisms and kinetics with the nudged elastic
band method-based AMK{\_}Mountain and its description of the preliminary
alkaline hydrolysis of nitrocellulose monomer},
journal = {J. Comput. Chem.},
volume = {43},
number = {22},
pages = {1513--1523},
year = {2022},
url = {https://doi.org/10.1002/jcc.26891},
doi = {10.1002/JCC.26891},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhangLLL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangS22,
author = {Zheng{-}Feng Zhang and
Ming{-}Der Su},
title = {The reactivity of the trapping reaction of the benzene-bridged boron/phosphorus-based
frustrated Lewis pair with difluorocarbene and its group 14 analogs:
{A} theoretical investigation},
journal = {J. Comput. Chem.},
volume = {43},
number = {26},
pages = {1783--1792},
year = {2022},
url = {https://doi.org/10.1002/jcc.26980},
doi = {10.1002/JCC.26980},
timestamp = {Tue, 18 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhangS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangWR22,
author = {Yi{-}Liang Zhang and
Fu{-}Li Wang and
Ai{-}Min Ren},
title = {Reliability of computed molecular structures},
journal = {J. Comput. Chem.},
volume = {43},
number = {7},
pages = {465--476},
year = {2022},
url = {https://doi.org/10.1002/jcc.26807},
doi = {10.1002/JCC.26807},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhangWR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangWYLM22,
author = {Xuan Zhang and
Yongtao Wang and
Jia Yao and
Haoran Li and
Kenji Mochizuki},
title = {A tiny charge-scaling in the {OPLS-AA} + {L-OPLS} force field delivers
the realistic dynamics and structure of liquid primary alcohols},
journal = {J. Comput. Chem.},
volume = {43},
number = {6},
pages = {421--430},
year = {2022},
url = {https://doi.org/10.1002/jcc.26802},
doi = {10.1002/JCC.26802},
timestamp = {Wed, 23 Feb 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ZhangWYLM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhouODGKWGPM22,
author = {Yingsheng Zhou and
Justin M. Overhulse and
Nathan J. Dupper and
Yanchun Guo and
Boris A. Kashemirov and
Kaiyao Wei and
J{\'{e}}r{\^{o}}me Govin and
Carlo Petosa and
Charles E. McKenna},
title = {Toward more potent imidazopyridine inhibitors of Candida albicans
Bdf1: Modeling the role of structural waters in selective ligand binding},
journal = {J. Comput. Chem.},
volume = {43},
number = {32},
pages = {2121--2130},
year = {2022},
url = {https://doi.org/10.1002/jcc.26997},
doi = {10.1002/JCC.26997},
timestamp = {Tue, 12 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhouODGKWGPM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
a service of 
manage site settings
To protect your privacy, all features that rely on external API calls from your browser are turned off by default. You need to opt-in for them to become active. All settings here will be stored as cookies with your web browser. For more information see our F.A.Q.
retrieved on 2024-05-22 03:56 CEST from data curated by the dblp team
all metadata released as open data under CC0 1.0 license
see also: Terms of Use | Privacy Policy | Imprint
dblp was originally created in 1993 at:
since 2018, dblp has been operated and maintained by:
the dblp computer science bibliography is funded and supported by:
