Stop the war!
Остановите войну!
for scientists:
default search action
Search dblp for Publications
export results for "toc:db/journals/jcc/jcc42.bht:"
@article{DBLP:journals/jcc/AaroenKR21, author = {Ola Aar{\o}en and Henrik Ki{\ae}r and Enrico Riccardi}, title = {PyVisA: Visualization and Analysis of path sampling trajectories}, journal = {J. Comput. Chem.}, volume = {42}, number = {6}, pages = {435--446}, year = {2021}, url = {https://doi.org/10.1002/jcc.26467}, doi = {10.1002/JCC.26467}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/AaroenKR21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/AhnS21, author = {Dae{-}Hwan Ahn and Jong{-}Won Song}, title = {Assessment of long-range corrected density functional theory on the absorption and vibrationally resolved fluorescence spectrum of carbon nanobelts}, journal = {J. Comput. Chem.}, volume = {42}, number = {7}, pages = {505--515}, year = {2021}, url = {https://doi.org/10.1002/jcc.26473}, doi = {10.1002/JCC.26473}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/AhnS21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Alonso-Gil21, author = {Santiago Alonso{-}Gil}, title = {MonteCarbo: {A} software to generate and dock multifunctionalized ring molecules}, journal = {J. Comput. Chem.}, volume = {42}, number = {21}, pages = {1526--1534}, year = {2021}, url = {https://doi.org/10.1002/jcc.26559}, doi = {10.1002/JCC.26559}, timestamp = {Tue, 12 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Alonso-Gil21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/AmmarAL21, author = {Abdallah Ammar and Lorenzo Ugo Ancarani and Arnaud Leclerc}, title = {A complex Gaussian approach to molecular photoionization}, journal = {J. Comput. Chem.}, volume = {42}, number = {32}, pages = {2294--2305}, year = {2021}, url = {https://doi.org/10.1002/jcc.26760}, doi = {10.1002/JCC.26760}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/AmmarAL21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/AnderssonAFJ21, author = {Rasmus Andersson and Fabian {\AA}r{\'{e}}n and Alejandro A. Franco and Patrik Johansson}, title = {{CHAMPION:} Chalmers hierarchical atomic, molecular, polymeric and ionic analysis toolkit}, journal = {J. Comput. Chem.}, volume = {42}, number = {23}, pages = {1632--1642}, year = {2021}, url = {https://doi.org/10.1002/jcc.26699}, doi = {10.1002/JCC.26699}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/AnderssonAFJ21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/AndohISYO21, author = {Yoshimichi Andoh and Shin'ichi Ichikawa and Tatsuya Sakashita and Noriyuki Yoshii and Susumu Okazaki}, title = {Algorithm to minimize {MPI} communications in the parallelized fast multipole method combined with molecular dynamics calculations}, journal = {J. Comput. Chem.}, volume = {42}, number = {15}, pages = {1073--1087}, year = {2021}, url = {https://doi.org/10.1002/jcc.26524}, doi = {10.1002/JCC.26524}, timestamp = {Sun, 16 May 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/AndohISYO21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/AndreadiMEMKP21, author = {Nikolai Andreadi and Artem Mitrofanov and Artem Eliseev and Petr Matveev and Stepan Kalmykov and Vladimir Petrov}, title = {PyRad: {A} software shell for simulating radiolysis with Qball package}, journal = {J. Comput. Chem.}, volume = {42}, number = {13}, pages = {944--950}, year = {2021}, url = {https://doi.org/10.1002/jcc.26509}, doi = {10.1002/JCC.26509}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/AndreadiMEMKP21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ArroyueloVM21, author = {Agustina Arroyuelo and Jorge A. Vila and Osvaldo A. Martin}, title = {Exploring the quality of protein structural models from a Bayesian perspective}, journal = {J. Comput. Chem.}, volume = {42}, number = {21}, pages = {1466--1474}, year = {2021}, url = {https://doi.org/10.1002/jcc.26556}, doi = {10.1002/JCC.26556}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ArroyueloVM21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ArrueP21, author = {Lily Arru{\'{e}} and Ricardo Pino{-}Rios}, title = {On the stability and chemical bond of noble gas halide cations NgX+ (Ng = He - Rn; {X} = {F} - {I)}}, journal = {J. Comput. Chem.}, volume = {42}, number = {2}, pages = {124--129}, year = {2021}, url = {https://doi.org/10.1002/jcc.26440}, doi = {10.1002/JCC.26440}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ArrueP21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/BaiBYZC21, author = {Yuwen Bai and Bayaer Buren and Zijiang Yang and Boyi Zhou and Maodu Chen}, title = {Feshbach resonances in {D} + HD(v = 1, j = 0) reaction at low collision energies}, journal = {J. Comput. Chem.}, volume = {42}, number = {32}, pages = {2334--2340}, year = {2021}, url = {https://doi.org/10.1002/jcc.26763}, doi = {10.1002/JCC.26763}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/BaiBYZC21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/BankiewiczKM21, author = {Barbara Bankiewicz and Stephan Kupfer and Piotr Matczak}, title = {Tuning the metal-ligand bond in the {\(\sigma\)}-complexes of stannylenes and azabenzenes}, journal = {J. Comput. Chem.}, volume = {42}, number = {29}, pages = {2103--2115}, year = {2021}, url = {https://doi.org/10.1002/jcc.26741}, doi = {10.1002/JCC.26741}, timestamp = {Wed, 03 Nov 2021 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/BankiewiczKM21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/BatesLC21, author = {Thomas G. Bates and Jurgens Hendrik de Lange and Ignacy Cukrowski}, title = {The CH{\(\cdot\)}{\(\cdot\)}{\(\cdot\)}HC interaction in biphenyl is a delocalized, molecular-wide and entirely non-classical interaction: Results from {FALDI} analysis}, journal = {J. Comput. Chem.}, volume = {42}, number = {10}, pages = {706--718}, year = {2021}, url = {https://doi.org/10.1002/jcc.26491}, doi = {10.1002/JCC.26491}, timestamp = {Thu, 31 Aug 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/BatesLC21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/BeckRNB21, author = {Michael Edmund Beck and Christoph Riplinger and Frank Neese and Giovanni Bistoni}, title = {Unraveling individual host-guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding}, journal = {J. Comput. Chem.}, volume = {42}, number = {5}, pages = {293--302}, year = {2021}, url = {https://doi.org/10.1002/jcc.26454}, doi = {10.1002/JCC.26454}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/BeckRNB21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/BedfordPDG21, author = {John T. Bedford and Jennifer Poutsma and Norou Diawara and Lesley H. Greene}, title = {The nature of persistent interactions in two model {\(\beta\)}-grasp proteins reveals the advantage of symmetry in stability}, journal = {J. Comput. Chem.}, volume = {42}, number = {9}, pages = {600--607}, year = {2021}, url = {https://doi.org/10.1002/jcc.26477}, doi = {10.1002/JCC.26477}, timestamp = {Thu, 18 Mar 2021 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/BedfordPDG21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/BlasiakBCGB21, author = {Bartosz Blasiak and Joanna D. Bednarska and Marta Choluj and Robert W. G{\'{o}}ra and Wojciech Bartkowiak}, title = {Cover Image}, journal = {J. Comput. Chem.}, volume = {42}, number = {6}, pages = {C1}, year = {2021}, url = {https://doi.org/10.1002/jcc.26245}, doi = {10.1002/JCC.26245}, timestamp = {Wed, 16 Mar 2022 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/BlasiakBCGB21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/BlasiakBCGB21a, author = {Bartosz Blasiak and Joanna D. Bednarska and Marta Choluj and Robert W. G{\'{o}}ra and Wojciech Bartkowiak}, title = {Ab initio effective one-electron potential operators: Applications for charge-transfer energy in effective fragment potentials}, journal = {J. Comput. Chem.}, volume = {42}, number = {6}, pages = {398--411}, year = {2021}, url = {https://doi.org/10.1002/jcc.26462}, doi = {10.1002/JCC.26462}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/BlasiakBCGB21a.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/BrabecBKXLV21, author = {Jiri Brabec and Jan Brandejs and Karol Kowalski and Sotiris S. Xantheas and {\"{O}}rs Legeza and Libor Veis}, title = {Massively parallel quantum chemical density matrix renormalization group method}, journal = {J. Comput. Chem.}, volume = {42}, number = {8}, pages = {534--544}, year = {2021}, url = {https://doi.org/10.1002/jcc.26476}, doi = {10.1002/JCC.26476}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/BrabecBKXLV21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/BremondOPCSFSA21, author = {{\'{E}}ric Br{\'{e}}mond and Alistar Ottochian and {\'{A}}ngel J. P{\'{e}}rez{-}Jim{\'{e}}nez and Ilaria Ciofini and Giovanni Scalmani and Michael J. Frisch and Juan Carlos Sancho{-}Garc{\'{\i}}a and Carlo Adamo}, title = {Cover Image}, journal = {J. Comput. Chem.}, volume = {42}, number = {14}, year = {2021}, url = {https://doi.org/10.1002/jcc.26543}, doi = {10.1002/JCC.26543}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/BremondOPCSFSA21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/BremondOPCSFSA21a, author = {{\'{E}}ric Br{\'{e}}mond and Alistar Ottochian and {\'{A}}ngel J. P{\'{e}}rez{-}Jim{\'{e}}nez and Ilaria Ciofini and Giovanni Scalmani and Michael J. Frisch and Juan Carlos Sancho{-}Garc{\'{\i}}a and Carlo Adamo}, title = {Assessing challenging intra- and inter-molecular charge-transfer excitations energies with double-hybrid density functionals}, journal = {J. Comput. Chem.}, volume = {42}, number = {14}, pages = {970--981}, year = {2021}, url = {https://doi.org/10.1002/jcc.26517}, doi = {10.1002/JCC.26517}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/BremondOPCSFSA21a.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/BrownMTBV21, author = {Kristopher Brown and Yasheng Maimaiti and Kai Trepte and Thomas Bligaard and Johannes Voss}, title = {{MCML:} Combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximation}, journal = {J. Comput. Chem.}, volume = {42}, number = {28}, pages = {2004--2013}, year = {2021}, url = {https://doi.org/10.1002/jcc.26732}, doi = {10.1002/JCC.26732}, timestamp = {Tue, 05 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/BrownMTBV21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/CaoHVF21, author = {Yixiang X. Cao and Mathew D. Halls and Tati Reddy Vadicherla and Richard A. Friesner}, title = {Pseudospectral implementations of long-range corrected density functional theory}, journal = {J. Comput. Chem.}, volume = {42}, number = {29}, pages = {2089--2102}, year = {2021}, url = {https://doi.org/10.1002/jcc.26739}, doi = {10.1002/JCC.26739}, timestamp = {Wed, 03 Nov 2021 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/CaoHVF21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Casanova-PaezG21, author = {Marcos Casanova{-}P{\'{a}}ez and Lars Goerigk}, title = {Global double hybrids do not work for charge transfer: {A} comment on "Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states"}, journal = {J. Comput. Chem.}, volume = {42}, number = {8}, pages = {528--533}, year = {2021}, url = {https://doi.org/10.1002/jcc.26478}, doi = {10.1002/JCC.26478}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Casanova-PaezG21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/CasierSBPBLR21, author = {Bastien Casier and Mauricio Chagas da Silva and Michael Badawi and Fabien Pascale and Tom{\'{a}}s Bucko and S{\'{e}}bastien Leb{\`{e}}gue and Dario Rocca}, title = {Hybrid localized graph kernel for machine learning energy-related properties of molecules and solids}, journal = {J. Comput. Chem.}, volume = {42}, number = {20}, pages = {1390--1401}, year = {2021}, url = {https://doi.org/10.1002/jcc.26550}, doi = {10.1002/JCC.26550}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/CasierSBPBLR21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/CastilloRM21, author = {Roxana M. del Castillo and Estrella Ramos and Ana Mart{\'{\i}}nez}, title = {Interaction of graphene with antipsychotic drugs: Is there any charge transfer process?}, journal = {J. Comput. Chem.}, volume = {42}, number = {1}, pages = {60--65}, year = {2021}, url = {https://doi.org/10.1002/jcc.26433}, doi = {10.1002/JCC.26433}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/CastilloRM21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ChanDCT21, author = {Wallace K. B. Chan and Debarati DasGupta and Heather A. Carlson and John R. Traynor}, title = {Mixed-solvent molecular dynamics simulation-based discovery of a putative allosteric site on regulator of {G} protein signaling 4}, journal = {J. Comput. Chem.}, volume = {42}, number = {30}, pages = {2170--2180}, year = {2021}, url = {https://doi.org/10.1002/jcc.26747}, doi = {10.1002/JCC.26747}, timestamp = {Wed, 03 Nov 2021 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/ChanDCT21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ChaoX21, author = {Zhen Chao and Dexuan Xie}, title = {Cover Image}, journal = {J. Comput. Chem.}, volume = {42}, number = {27}, pages = {i}, year = {2021}, url = {https://doi.org/10.1002/jcc.26749}, doi = {10.1002/JCC.26749}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ChaoX21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ChaoX21a, author = {Zhen Chao and Dexuan Xie}, title = {An improved Poisson-Nernst-Planck ion channel model and numerical studies on effects of boundary conditions, membrane charges, and bulk concentrations}, journal = {J. Comput. Chem.}, volume = {42}, number = {27}, pages = {1929--1943}, year = {2021}, url = {https://doi.org/10.1002/jcc.26723}, doi = {10.1002/JCC.26723}, timestamp = {Thu, 16 Sep 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ChaoX21a.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ChenJHW21, author = {Jianfu Chen and Menglei Jia and Peijun Hu and Haifeng Wang}, title = {{CATKINAS:} {A} large-scale catalytic microkinetic analysis software for mechanism auto-analysis and catalyst screening}, journal = {J. Comput. Chem.}, volume = {42}, number = {5}, pages = {379--391}, year = {2021}, url = {https://doi.org/10.1002/jcc.26464}, doi = {10.1002/JCC.26464}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ChenJHW21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ChilkuriN21, author = {Vijay Gopal Chilkuri and Frank Neese}, title = {Comparison of many-particle representations for selected-CI {I:} {A} tree based approach}, journal = {J. Comput. Chem.}, volume = {42}, number = {14}, pages = {982--1005}, year = {2021}, url = {https://doi.org/10.1002/jcc.26518}, doi = {10.1002/JCC.26518}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ChilkuriN21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ChiricoSGBCP21, author = {Nicola Chirico and Alessandro Sangion and Paola Gramatica and Linda Bertato and Ilaria Casartelli and Ester Papa}, title = {QSARINS-Chem standalone version: {A} new platform-independent software to profile chemicals for physico-chemical properties, fate, and toxicity}, journal = {J. Comput. Chem.}, volume = {42}, number = {20}, pages = {1452--1460}, year = {2021}, url = {https://doi.org/10.1002/jcc.26551}, doi = {10.1002/JCC.26551}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ChiricoSGBCP21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/CrowetBBSLD21, author = {Jean{-}Marc Crowet and S{\'{e}}bastien Buchoux and Nicolas Belloy and Catherine Sarazin and Laurence Lins and Manuel Dauchez}, title = {{LIMONADA:} {A} database dedicated to the simulation of biological membranes}, journal = {J. Comput. Chem.}, volume = {42}, number = {14}, pages = {1028--1033}, year = {2021}, url = {https://doi.org/10.1002/jcc.26511}, doi = {10.1002/JCC.26511}, timestamp = {Sun, 16 May 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/CrowetBBSLD21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/CuestaRTRM21, author = {Sebasti{\'{a}}n Adolfo Cuesta and Luis Rinc{\'{o}}n and Fernando Javier Torres and Vladimir Rodriguez and Jos{\'{e}} Ram{\'{o}}n Mora}, title = {A computational study of the reaction mechanism involved in the fast cleavage of an unconstrained amide bond assisted by an amine intramolecular nucleophilic attack}, journal = {J. Comput. Chem.}, volume = {42}, number = {12}, pages = {818--826}, year = {2021}, url = {https://doi.org/10.1002/jcc.26501}, doi = {10.1002/JCC.26501}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/CuestaRTRM21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/DeFeverMDCM21, author = {Ryan S. DeFever and Ray A. Matsumoto and Alexander W. Dowling and Peter T. Cummings and Edward J. Maginn}, title = {MoSDeF Cassandra: {A} complete Python interface for the Cassandra Monte Carlo software}, journal = {J. Comput. Chem.}, volume = {42}, number = {18}, pages = {1321--1331}, year = {2021}, url = {https://doi.org/10.1002/jcc.26544}, doi = {10.1002/JCC.26544}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/DeFeverMDCM21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Dias-da-SilvaCC21, author = {Gabriela Dias{-}da{-}Silva and Rodrigo L. O. R. Cunha and Mauricio D. Coutinho{-}Neto}, title = {Equilibrium between tri- and tetra-coordinate chalcogenuranes is critical for cysteine protease inhibition}, journal = {J. Comput. Chem.}, volume = {42}, number = {17}, pages = {1225--1235}, year = {2021}, url = {https://doi.org/10.1002/jcc.26535}, doi = {10.1002/JCC.26535}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Dias-da-SilvaCC21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/DoiTA21, author = {Hideo Doi and Kazuaki Z. Takahashi and Takeshi Aoyagi}, title = {Searching for local order parameters to classify water structures at triple points}, journal = {J. Comput. Chem.}, volume = {42}, number = {24}, pages = {1720--1727}, year = {2021}, url = {https://doi.org/10.1002/jcc.26707}, doi = {10.1002/JCC.26707}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/DoiTA21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/DongHNKL21, author = {Hieu C. Dong and Thi H. Ho and Thu M. Nguyen and Yoshiyuki Kawazoe and Hung M. Le}, title = {Dissociation of hydrogen peroxide in water and methanol through a biased molecular dynamics investigation}, journal = {J. Comput. Chem.}, volume = {42}, number = {19}, pages = {1344--1353}, year = {2021}, url = {https://doi.org/10.1002/jcc.26539}, doi = {10.1002/JCC.26539}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/DongHNKL21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/DonyapourHD21, author = {Nazanin Donyapour and Matthew J. Hirn and Alex Dickson}, title = {ClassicalGSG: Prediction of logP using classical molecular force fields and geometric scattering for graphs}, journal = {J. Comput. Chem.}, volume = {42}, number = {14}, pages = {1006--1017}, year = {2021}, url = {https://doi.org/10.1002/jcc.26519}, doi = {10.1002/JCC.26519}, timestamp = {Sun, 16 May 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/DonyapourHD21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/DruchokYGM21, author = {Maksym Druchok and Dzvenymyra Yarish and Oleksandr Gurbych and Mykola Maksymenko}, title = {Toward efficient generation, correction, and properties control of unique drug-like structures}, journal = {J. Comput. Chem.}, volume = {42}, number = {11}, pages = {746--760}, year = {2021}, url = {https://doi.org/10.1002/jcc.26494}, doi = {10.1002/JCC.26494}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/DruchokYGM21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/DuttaSK21, author = {Moumita Dutta and Hemant Kumar Srivastava and Akshai Kumar}, title = {Rational design of pincer-nickel complexes for catalytic cyanomethylation of benzaldehyde: {A} systematic {DFT} study}, journal = {J. Comput. Chem.}, volume = {42}, number = {24}, pages = {1728--1735}, year = {2021}, url = {https://doi.org/10.1002/jcc.26708}, doi = {10.1002/JCC.26708}, timestamp = {Thu, 12 Aug 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/DuttaSK21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/EbisawaTT21, author = {Shuichi Ebisawa and Takuro Tsutsumi and Tetsuya Taketsugu}, title = {Cover Image}, journal = {J. Comput. Chem.}, volume = {42}, number = {1}, pages = {i}, year = {2021}, url = {https://doi.org/10.1002/jcc.26225}, doi = {10.1002/JCC.26225}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/EbisawaTT21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/EbisawaTT21a, author = {Shuichi Ebisawa and Takuro Tsutsumi and Tetsuya Taketsugu}, title = {Geometric analysis of anharmonic downward distortion following paths}, journal = {J. Comput. Chem.}, volume = {42}, number = {1}, pages = {27--39}, year = {2021}, url = {https://doi.org/10.1002/jcc.26430}, doi = {10.1002/JCC.26430}, timestamp = {Fri, 25 Dec 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/EbisawaTT21a.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/EfazITATASPIH21, author = {Faiyaz Md. Efaz and Shafiqul Islam and Shafi Ahmad Talukder and Shaila Akter and Md. Zakaria Tashrif and Md. Ackas Ali and Md. Abu Sufian and Md. Rimon Parves and Md. Jahirul Islam and Mohammad A. Halim}, title = {Repurposing fusion inhibitor peptide against SARS-CoV-2}, journal = {J. Comput. Chem.}, volume = {42}, number = {32}, pages = {2283--2293}, year = {2021}, url = {https://doi.org/10.1002/jcc.26758}, doi = {10.1002/JCC.26758}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/EfazITATASPIH21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/EidiVKL21, author = {Mohammadreza Eidi and Mohsen Vafaee and Hamed Koochaki Kelardeh and Alexandra Landsman}, title = {High-order harmonic generation by static coherent states method in single-electron atomic and molecular systems}, journal = {J. Comput. Chem.}, volume = {42}, number = {18}, pages = {1312--1320}, year = {2021}, url = {https://doi.org/10.1002/jcc.26549}, doi = {10.1002/JCC.26549}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/EidiVKL21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/EvarestovPT21, author = {Robert A. Evarestov and Andrej I. Panin and Yuri S. Tverjanovich}, title = {Argentophillic interactions in argentum chalcogenides: First principles calculations and topological analysis of electron density}, journal = {J. Comput. Chem.}, volume = {42}, number = {4}, pages = {242--247}, year = {2021}, url = {https://doi.org/10.1002/jcc.26451}, doi = {10.1002/JCC.26451}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/EvarestovPT21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/FeldtB21, author = {Milica Feldt and Alex Brown}, title = {Assessment of local coupled cluster methods for excited states of BODIPY/Aza-BODIPY families}, journal = {J. Comput. Chem.}, volume = {42}, number = {3}, pages = {144--155}, year = {2021}, url = {https://doi.org/10.1002/jcc.26442}, doi = {10.1002/JCC.26442}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/FeldtB21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/FlachsenbergR21, author = {Florian Flachsenberg and Matthias Rarey}, title = {LSLOpt: An open-source implementation of the step-length controlled {LSL-BFGS} algorithm}, journal = {J. Comput. Chem.}, volume = {42}, number = {15}, pages = {1095--1100}, year = {2021}, url = {https://doi.org/10.1002/jcc.26522}, doi = {10.1002/JCC.26522}, timestamp = {Tue, 12 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/FlachsenbergR21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/FrazeeM21, author = {Nicolas Frazee and Blake Mertz}, title = {Intramolecular interactions play key role in stabilization of pHLIP at acidic conditions}, journal = {J. Comput. Chem.}, volume = {42}, number = {25}, pages = {1809--1816}, year = {2021}, url = {https://doi.org/10.1002/jcc.26719}, doi = {10.1002/JCC.26719}, timestamp = {Wed, 01 Sep 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/FrazeeM21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/FujimoriKT21, author = {Toshikazu Fujimori and Masato Kobayashi and Tetsuya Taketsugu}, title = {Energy-based automatic determination of buffer region in the divide-and-conquer second-order M{\o}ller-Plesset perturbation theory}, journal = {J. Comput. Chem.}, volume = {42}, number = {9}, pages = {620--629}, year = {2021}, url = {https://doi.org/10.1002/jcc.26486}, doi = {10.1002/JCC.26486}, timestamp = {Fri, 14 May 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/FujimoriKT21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/FujimotoNY21, author = {Kazushi Fujimoto and Tetsuro Nagai and Tsuyoshi Yamaguchi}, title = {Momentum removal to obtain the position-dependent diffusion constant in constrained molecular dynamics simulation}, journal = {J. Comput. Chem.}, volume = {42}, number = {30}, pages = {2136--2144}, year = {2021}, url = {https://doi.org/10.1002/jcc.26742}, doi = {10.1002/JCC.26742}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/FujimotoNY21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/GangopadhyayWN21, author = {Ananya Gangopadhyay and Simon Winberg and Kevin J. Naidoo}, title = {Anisotropic numerical potentials for coarse-grained modeling from high-speed multidimensional lookup table and interpolation algorithms}, journal = {J. Comput. Chem.}, volume = {42}, number = {10}, pages = {666--675}, year = {2021}, url = {https://doi.org/10.1002/jcc.26487}, doi = {10.1002/JCC.26487}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/GangopadhyayWN21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Garcia-RatesBN21, author = {Miquel Garcia{-}Rat{\'{e}}s and Ute Becker and Frank Neese}, title = {Implicit solvation in domain based pair natural orbital coupled cluster {(DLPNO-CCSD)} theory}, journal = {J. Comput. Chem.}, volume = {42}, number = {27}, pages = {1959--1973}, year = {2021}, url = {https://doi.org/10.1002/jcc.26726}, doi = {10.1002/JCC.26726}, timestamp = {Tue, 12 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Garcia-RatesBN21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/GarciaZFS21, author = {Victor Garc{\'{\i}}a and David Zorrilla and Manuel Fern{\'{a}}ndez and Jes{\'{u}}s S{\'{a}}nchez{-}M{\'{a}}rquez}, title = {Property-oriented basis sets for computation of atomization energies}, journal = {J. Comput. Chem.}, volume = {42}, number = {30}, pages = {2154--2162}, year = {2021}, url = {https://doi.org/10.1002/jcc.26745}, doi = {10.1002/JCC.26745}, timestamp = {Wed, 03 Nov 2021 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/GarciaZFS21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/GeindreAP21, author = {Hugo Geindre and Abdul{-}Rahman Allouche and Daniel Pel{\'{a}}ez}, title = {Non long-range corrected density functionals incorrectly describe the intensity of the C{\unicode{63743}}H stretching band in polycyclic aromatic hydrocarbons}, journal = {J. Comput. Chem.}, volume = {42}, number = {14}, pages = {1018--1027}, year = {2021}, url = {https://doi.org/10.1002/jcc.26520}, doi = {10.1002/JCC.26520}, timestamp = {Thu, 14 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/GeindreAP21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Gieseking21, author = {Rebecca L. M. Gieseking}, title = {A new release of {MOPAC} incorporating the {INDO/S} semiempirical model with {CI} excited states}, journal = {J. Comput. Chem.}, volume = {42}, number = {5}, pages = {365--378}, year = {2021}, url = {https://doi.org/10.1002/jcc.26455}, doi = {10.1002/JCC.26455}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Gieseking21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/GomezFRC21, author = {Tatiana Gomez and Patricio Fuentealba and Andr{\'{e}}s Robles{-}Navarro and Carlos C{\'{a}}rdenas}, title = {Links among the Fukui potential, the alchemical hardness and the local hardness of an atom in a molecule}, journal = {J. Comput. Chem.}, volume = {42}, number = {23}, pages = {1681--1688}, year = {2021}, url = {https://doi.org/10.1002/jcc.26705}, doi = {10.1002/JCC.26705}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/GomezFRC21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/GorantlaPM21, author = {Sai Manoj N. V. T. Gorantla and Pattiyil Parameswaran and Kartik Chandra Mondal}, title = {Cover Image}, journal = {J. Comput. Chem.}, volume = {42}, number = {16}, year = {2021}, url = {https://doi.org/10.1002/jcc.26691}, doi = {10.1002/JCC.26691}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/GorantlaPM21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/GorantlaPM21a, author = {Sai Manoj N. V. T. Gorantla and Pattiyil Parameswaran and Kartik Chandra Mondal}, title = {Stabilization of group 14 elements {E} = C, Si, Ge by hetero-bileptic ligands cAAC, MCOn with push-pull mechanism}, journal = {J. Comput. Chem.}, volume = {42}, number = {16}, pages = {1159--1177}, year = {2021}, url = {https://doi.org/10.1002/jcc.26530}, doi = {10.1002/JCC.26530}, timestamp = {Sun, 12 Nov 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/GorantlaPM21a.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/GreshP21, author = {Nohad Gresh and David Perahia}, title = {Multimolecular complexes of the phosphodiester anion with Zn(II) or Mg(II) and water molecules - Preliminary validations of a polarizable potential by ab initio quantum chemistry}, journal = {J. Comput. Chem.}, volume = {42}, number = {20}, pages = {1430--1446}, year = {2021}, url = {https://doi.org/10.1002/jcc.26555}, doi = {10.1002/JCC.26555}, timestamp = {Thu, 29 Jul 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/GreshP21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/GuiJL21, author = {Shaojun Gui and Ling Jiang and Zhi{-}Feng Liu}, title = {Evolution of the linker in microhydrated hydrogen dinitrate anions: From {H+} to {H5O2+}}, journal = {J. Comput. Chem.}, volume = {42}, number = {21}, pages = {1514--1525}, year = {2021}, url = {https://doi.org/10.1002/jcc.26560}, doi = {10.1002/JCC.26560}, timestamp = {Thu, 29 Jul 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/GuiJL21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/HaghshenasKFT21, author = {Hamed Haghshenas and Bita Kaviani and Monireh Firouzeh and Hossein Tavakol}, title = {Developing a variation of 3D-QSAR/MD method in drug design}, journal = {J. Comput. Chem.}, volume = {42}, number = {13}, pages = {917--929}, year = {2021}, url = {https://doi.org/10.1002/jcc.26514}, doi = {10.1002/JCC.26514}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/HaghshenasKFT21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/HassanC21, author = {Mosavverul Hassan and Evangelos A. Coutsias}, title = {Protein secondary structure motifs: {A} kinematic construction}, journal = {J. Comput. Chem.}, volume = {42}, number = {5}, pages = {271--292}, year = {2021}, url = {https://doi.org/10.1002/jcc.26448}, doi = {10.1002/JCC.26448}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/HassanC21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/HayesB21, author = {Ryan L. Hayes and Charles L. Brooks III}, title = {A strategy for proline and glycine mutations to proteins with alchemical free energy calculations}, journal = {J. Comput. Chem.}, volume = {42}, number = {15}, pages = {1088--1094}, year = {2021}, url = {https://doi.org/10.1002/jcc.26525}, doi = {10.1002/JCC.26525}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/HayesB21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/HenkelM21, author = {Pascal Henkel and Doreen Mollenhauer}, title = {Uncertainty of exchange-correlation functionals in density functional theory calculations for lithium-based solid electrolytes on the case study of lithium phosphorus oxynitride}, journal = {J. Comput. Chem.}, volume = {42}, number = {18}, pages = {1283--1295}, year = {2021}, url = {https://doi.org/10.1002/jcc.26546}, doi = {10.1002/JCC.26546}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/HenkelM21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/HigoTFY21, author = {Junichi Higo and Hajime Takashima and Yoshifumi Fukunishi and Atsushi Yoshimori}, title = {Generalized-ensemble method study: {A} helix-mimetic compound inhibits protein-protein interaction by long-range and short-range intermolecular interactions}, journal = {J. Comput. Chem.}, volume = {42}, number = {14}, pages = {956--969}, year = {2021}, url = {https://doi.org/10.1002/jcc.26516}, doi = {10.1002/JCC.26516}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/HigoTFY21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/HoffmannD21, author = {Marvin Hoffmann and Andreas Dreuw}, title = {Deciphering excited state properties utilizing algebraic diagrammatic construction schemes of decreasing order}, journal = {J. Comput. Chem.}, volume = {42}, number = {11}, pages = {793--800}, year = {2021}, url = {https://doi.org/10.1002/jcc.26499}, doi = {10.1002/JCC.26499}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/HoffmannD21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/HokmiSG21, author = {Samaneh Hokmi and Sadegh Salehzadeh and Yasin Gholiee}, title = {The comparison of structure, nature of bond, and electronic transitions in [M({\(\eta\)}5-Cp)({\(\eta\)}5-C60Me5)] {(M} = Fe2+, Ru2+, Os2+) hybrids and corresponding metallocenes; a theoretical study}, journal = {J. Comput. Chem.}, volume = {42}, number = {19}, pages = {1354--1363}, year = {2021}, url = {https://doi.org/10.1002/jcc.26542}, doi = {10.1002/JCC.26542}, timestamp = {Thu, 29 Jul 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/HokmiSG21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/HutchesonPMKH21, author = {Anders Hutcheson and Alexander Christian Paul and Rolf Heilemann Myhre and Henrik Koch and Ida{-}Marie H{\o}yvik}, title = {Describing ground and excited state potential energy surfaces for molecular photoswitches using coupled cluster models}, journal = {J. Comput. Chem.}, volume = {42}, number = {20}, pages = {1419--1429}, year = {2021}, url = {https://doi.org/10.1002/jcc.26553}, doi = {10.1002/JCC.26553}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/HutchesonPMKH21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/IshiokaMTNTT21, author = {Sora Ishioka and Itsuki Miyazato and Lauren Takahashi and Thanh Nhat Nguyen and Toshiaki Taniike and Keisuke Takahashi}, title = {Unveiling gas-phase oxidative coupling of methane via data analysis}, journal = {J. Comput. Chem.}, volume = {42}, number = {20}, pages = {1447--1451}, year = {2021}, url = {https://doi.org/10.1002/jcc.26554}, doi = {10.1002/JCC.26554}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/IshiokaMTNTT21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/IuchiK21, author = {Satoru Iuchi and Nobuaki Koga}, title = {A model electronic Hamiltonian to describe low-lying d-d and metal-to-ligand charge-transfer excited states of [Fe(bpy)3]2+}, journal = {J. Comput. Chem.}, volume = {42}, number = {3}, pages = {166--179}, year = {2021}, url = {https://doi.org/10.1002/jcc.26444}, doi = {10.1002/JCC.26444}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/IuchiK21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/JablonskiK21, author = {Miroslaw Jablonski and Tadeusz M. Krygowski}, title = {Dependence of the substituent energy on the level of theory}, journal = {J. Comput. Chem.}, volume = {42}, number = {29}, pages = {2079--2088}, year = {2021}, url = {https://doi.org/10.1002/jcc.26738}, doi = {10.1002/JCC.26738}, timestamp = {Wed, 16 Mar 2022 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/JablonskiK21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/JagerS21, author = {Marc J{\"{a}}ger and Rolf Sch{\"{a}}fer}, title = {Variation of the optical properties with size and composition of small, isolated CdxSey+ clusters}, journal = {J. Comput. Chem.}, volume = {42}, number = {5}, pages = {303--309}, year = {2021}, url = {https://doi.org/10.1002/jcc.26456}, doi = {10.1002/JCC.26456}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/JagerS21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/JharaplaMV21, author = {Prathap Kumar Jharapla and Subrata Mondal and Ganapathy Vaitheeswaran}, title = {Comparative {DFT} study of vibrational, electronic, and optical properties of energetic alkali metal salts based on nitrogen-rich 5-aminotetrazole}, journal = {J. Comput. Chem.}, volume = {42}, number = {3}, pages = {180--191}, year = {2021}, url = {https://doi.org/10.1002/jcc.26445}, doi = {10.1002/JCC.26445}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/JharaplaMV21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/JiaGM21, author = {Xiangyu Jia and Hu Ge and Ye Mei}, title = {Free energy change estimation: The Divide and Conquer {MBAR} method}, journal = {J. Comput. Chem.}, volume = {42}, number = {17}, pages = {1204--1211}, year = {2021}, url = {https://doi.org/10.1002/jcc.26533}, doi = {10.1002/JCC.26533}, timestamp = {Tue, 15 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/JiaGM21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Jimenez-Gravalos21, author = {Fernando Jim{\'{e}}nez{-}Gr{\'{a}}valos and Miguel Gallegos and {\'{A}}ngel Mart{\'{\i}}n Pend{\'{a}}s and Alexander S. Novikov}, title = {Challenging the electrostatic {\(\sigma\)}-hole picture of halogen bonding using minimal models and the interacting quantum atoms approach}, journal = {J. Comput. Chem.}, volume = {42}, number = {10}, pages = {676--687}, year = {2021}, url = {https://doi.org/10.1002/jcc.26488}, doi = {10.1002/JCC.26488}, timestamp = {Thu, 08 Apr 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Jimenez-Gravalos21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/JungKKTKMINIIFS21, author = {Jaewoon Jung and Chigusa Kobayashi and Kento Kasahara and Cheng Tan and Akiyoshi Kuroda and Kazuo Minami and Shigeru Ishiduki and Tatsuo Nishiki and Hikaru Inoue and Yutaka Ishikawa and Michael Feig and Yuji Sugita}, title = {New parallel computing algorithm of molecular dynamics for extremely huge scale biological systems}, journal = {J. Comput. Chem.}, volume = {42}, number = {4}, pages = {231--241}, year = {2021}, url = {https://doi.org/10.1002/jcc.26450}, doi = {10.1002/JCC.26450}, timestamp = {Mon, 26 Jun 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/JungKKTKMINIIFS21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Kacka-ZychJ21, author = {Agnieszka Kacka{-}Zych and Radomir Jasinski}, title = {Understanding the molecular mechanism of {\(\gamma\)}-elimination of nitrous acid in the framework of the molecular electron density theory}, journal = {J. Comput. Chem.}, volume = {42}, number = {17}, pages = {1195--1203}, year = {2021}, url = {https://doi.org/10.1002/jcc.26532}, doi = {10.1002/JCC.26532}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Kacka-ZychJ21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KapakayalaN21, author = {Anji Babu Kapakayala and Nisanth N. Nair}, title = {Boosting the conformational sampling by combining replica exchange with solute tempering and well-sliced metadynamics}, journal = {J. Comput. Chem.}, volume = {42}, number = {31}, pages = {2233--2240}, year = {2021}, url = {https://doi.org/10.1002/jcc.26752}, doi = {10.1002/JCC.26752}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KapakayalaN21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KarGSPS21, author = {Moumita Kar and Atish Ghosh and Ritabrata Sarkar and Sougata Pal and Pranab Sarkar}, title = {Arene and functionalized arene based two dimensional organic-inorganic hybrid perovskites for photovoltaic applications}, journal = {J. Comput. Chem.}, volume = {42}, number = {27}, pages = {1982--1990}, year = {2021}, url = {https://doi.org/10.1002/jcc.26731}, doi = {10.1002/JCC.26731}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KarGSPS21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KarpovPTT21, author = {Valerii V. Karpov and Aleksandra M. Puzyk and Peter M. Tolstoy and Elena Yu. Tupikina}, title = {Hydration of selenolate moiety: Ab initio investigation of properties of O-H{\(\cdots\)}Se(-) hydrogen bonds in CH3Se(-){\(\cdots\)}(H2O)n clusters}, journal = {J. Comput. Chem.}, volume = {42}, number = {28}, pages = {2014--2023}, year = {2021}, url = {https://doi.org/10.1002/jcc.26733}, doi = {10.1002/JCC.26733}, timestamp = {Tue, 05 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KarpovPTT21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KartonS21, author = {Amir Karton and Peter R. Spackman}, title = {Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures}, journal = {J. Comput. Chem.}, volume = {42}, number = {22}, pages = {1590--1601}, year = {2021}, url = {https://doi.org/10.1002/jcc.26698}, doi = {10.1002/JCC.26698}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KartonS21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KhajePashaGG21, author = {Ehsan Rahmatizad KhajePasha and Stefan Goedecker and S. Alireza Ghasemi}, title = {New strontium titanate polymorphs under high pressure}, journal = {J. Comput. Chem.}, volume = {42}, number = {10}, pages = {699--705}, year = {2021}, url = {https://doi.org/10.1002/jcc.26490}, doi = {10.1002/JCC.26490}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KhajePashaGG21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KhatriDKS21, author = {Vikas Khatri and Harender S. Dhattarwal and Hemant K. Kashyap and Gurmeet Singh}, title = {First-principles based theoretical investigation of impact of polyolefin structure on photooxidation behavior}, journal = {J. Comput. Chem.}, volume = {42}, number = {24}, pages = {1710--1719}, year = {2021}, url = {https://doi.org/10.1002/jcc.26702}, doi = {10.1002/JCC.26702}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KhatriDKS21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KianiDLP21, author = {Pirouz Kiani and Elaine S. Dodsworth and A. B. P. Lever and William J. Pietro}, title = {Modeling ligand electrochemical parameters by repulsion-corrected eigenvalues}, journal = {J. Comput. Chem.}, volume = {42}, number = {17}, pages = {1236--1242}, year = {2021}, url = {https://doi.org/10.1002/jcc.26536}, doi = {10.1002/JCC.26536}, timestamp = {Tue, 15 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KianiDLP21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KleinFP21, author = {Johanna Klein and Paul Fleurat{-}Lessard and Julien Pilm{\'{e}}}, title = {New insights in chemical reactivity from quantum chemical topology}, journal = {J. Comput. Chem.}, volume = {42}, number = {12}, pages = {840--854}, year = {2021}, url = {https://doi.org/10.1002/jcc.26504}, doi = {10.1002/JCC.26504}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KleinFP21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KoehlOD21, author = {Patrice Koehl and Henri Orland and Marc Delarue}, title = {Parameterizing elastic network models to capture the dynamics of proteins}, journal = {J. Comput. Chem.}, volume = {42}, number = {23}, pages = {1643--1661}, year = {2021}, url = {https://doi.org/10.1002/jcc.26701}, doi = {10.1002/JCC.26701}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KoehlOD21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KogutGTL21, author = {Mateusz Kogut and Zhou Gong and Chun Tang and Adam Liwo}, title = {Pseudopotentials for coarse-grained cross-link-assisted modeling of protein structures}, journal = {J. Comput. Chem.}, volume = {42}, number = {29}, pages = {2054--2067}, year = {2021}, url = {https://doi.org/10.1002/jcc.26736}, doi = {10.1002/JCC.26736}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KogutGTL21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KondoSRRS21, author = {Tomomi Kondo and Takehiko Sasaki and Sergi Ruiz{-}Barragan and Jordi Ribas{-}Ari{\~{n}}o and Motoyuki Shiga}, title = {Refined metadynamics through canonical sampling using time-invariant bias potential: {A} study of polyalcohol dehydration in hot acidic solutions}, journal = {J. Comput. Chem.}, volume = {42}, number = {3}, pages = {156--165}, year = {2021}, url = {https://doi.org/10.1002/jcc.26443}, doi = {10.1002/JCC.26443}, timestamp = {Thu, 14 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KondoSRRS21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KondoSS21, author = {Tomomi Kondo and Takehiko Sasaki and Motoyuki Shiga}, title = {Cover Image}, journal = {J. Comput. Chem.}, volume = {42}, number = {25}, pages = {i}, year = {2021}, url = {https://doi.org/10.1002/jcc.26730}, doi = {10.1002/JCC.26730}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KondoSS21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KondoSS21a, author = {Tomomi Kondo and Takehiko Sasaki and Motoyuki Shiga}, title = {The mechanism of sorbitol dehydration in hot acidic solutions}, journal = {J. Comput. Chem.}, volume = {42}, number = {25}, pages = {1783--1791}, year = {2021}, url = {https://doi.org/10.1002/jcc.26710}, doi = {10.1002/JCC.26710}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KondoSS21a.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KonovalovSP21, author = {Anton Konovalov and Benjamin C. B. Symons and Paul L. A. Popelier}, title = {On the many-body nature of intramolecular forces in {FFLUX} and its implications}, journal = {J. Comput. Chem.}, volume = {42}, number = {2}, pages = {107--116}, year = {2021}, url = {https://doi.org/10.1002/jcc.26438}, doi = {10.1002/JCC.26438}, timestamp = {Mon, 26 Jun 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KonovalovSP21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KotowskiSRS21, author = {Krzysztof Kotowski and Tomasz Smolarczyk and Irena Roterman{-}Konieczna and Katarzyna Stapor}, title = {ProteinUnet - An efficient alternative to SPIDER3-single for sequence-based prediction of protein secondary structures}, journal = {J. Comput. Chem.}, volume = {42}, number = {1}, pages = {50--59}, year = {2021}, url = {https://doi.org/10.1002/jcc.26432}, doi = {10.1002/JCC.26432}, timestamp = {Fri, 14 May 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KotowskiSRS21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/KwapienGDBHG21, author = {Karolina Kwapien and Laurent Gavara and Jean{-}Denis Docquier and Doroth{\'{e}}e Berthomieu and Jean{-}Fran{\c{c}}ois Hernandez and Nohad Gresh}, title = {Intermolecular interactions of the extended recognition site of {VIM-2} metallo-{\(\beta\)}-lactamase with 1, 2, 4-triazole-3-thione inhibitors. Validations of a polarizable molecular mechanics potential by ab initio {QC}}, journal = {J. Comput. Chem.}, volume = {42}, number = {2}, pages = {86--106}, year = {2021}, url = {https://doi.org/10.1002/jcc.26437}, doi = {10.1002/JCC.26437}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/KwapienGDBHG21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LaiL21, author = {San Kiong Lai and Chong Chiat Lim}, title = {Neutral gold clusters studied by the isothermal Brownian-type molecular dynamics and metadynamics molecular dynamics simulations}, journal = {J. Comput. Chem.}, volume = {42}, number = {5}, pages = {310--325}, year = {2021}, url = {https://doi.org/10.1002/jcc.26457}, doi = {10.1002/JCC.26457}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/LaiL21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LaplazaCCCA21, author = {Rub{\'{e}}n Laplaza and Carlos C{\'{a}}rdenas and Patrick Chaquin and Julia Contreras{-}Garcia and Paul W. Ayers}, title = {Orbital energies and nuclear forces in {DFT:} Interpretation and validation}, journal = {J. Comput. Chem.}, volume = {42}, number = {5}, pages = {334--343}, year = {2021}, url = {https://doi.org/10.1002/jcc.26459}, doi = {10.1002/JCC.26459}, timestamp = {Mon, 26 Jun 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/LaplazaCCCA21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LaunB21, author = {Joachim Laun and Thomas Bredow}, title = {BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization quality of the sixth period for solid-state calculations}, journal = {J. Comput. Chem.}, volume = {42}, number = {15}, pages = {1064--1072}, year = {2021}, url = {https://doi.org/10.1002/jcc.26521}, doi = {10.1002/JCC.26521}, timestamp = {Tue, 12 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/LaunB21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LeeHHKMM21, author = {In Seong Lee and Jong{-}Kwon Ha and Daeho Han and Tae In Kim and Sung Wook Moon and Seung Kyu Min}, title = {PyUNIxMD: {A} Python-based excited state molecular dynamics package}, journal = {J. Comput. Chem.}, volume = {42}, number = {24}, pages = {1755--1766}, year = {2021}, url = {https://doi.org/10.1002/jcc.26711}, doi = {10.1002/JCC.26711}, timestamp = {Tue, 12 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/LeeHHKMM21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LevinaKT21, author = {Elena O. Levina and Maria G. Khrenova and Vladimir G. Tsirelson}, title = {The explicit role of electron exchange in the hydrogen bonded molecular complexes}, journal = {J. Comput. Chem.}, volume = {42}, number = {12}, pages = {870--882}, year = {2021}, url = {https://doi.org/10.1002/jcc.26507}, doi = {10.1002/JCC.26507}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/LevinaKT21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LiHCJWWWZP21, author = {Feng Li and Weibo Han and Zhi Cao and Shilei Ji and Haiyun Wang and Lixia Wang and Hong Wu and Yuping Zhu and Yong Pu}, title = {Two novel semiconducting {B2CO} monolayers with high carrier mobilities}, journal = {J. Comput. Chem.}, volume = {42}, number = {28}, pages = {2024--2030}, year = {2021}, url = {https://doi.org/10.1002/jcc.26735}, doi = {10.1002/JCC.26735}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/LiHCJWWWZP21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LiRFKA21, author = {Musen Li and Jeffrey R. Reimers and Michael J. Ford and Rika Kobayashi and Roger D. Amos}, title = {Accurate prediction of the properties of materials using the {CAM-B3LYP} density functional}, journal = {J. Comput. Chem.}, volume = {42}, number = {21}, pages = {1486--1497}, year = {2021}, url = {https://doi.org/10.1002/jcc.26558}, doi = {10.1002/JCC.26558}, timestamp = {Thu, 29 Jul 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/LiRFKA21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LiuGC21, author = {Xiaorong Liu and Xiping Gong and Jianhan Chen}, title = {Accelerating atomistic simulations of proteins using multiscale enhanced sampling with independent tempering}, journal = {J. Comput. Chem.}, volume = {42}, number = {5}, pages = {358--364}, year = {2021}, url = {https://doi.org/10.1002/jcc.26461}, doi = {10.1002/JCC.26461}, timestamp = {Thu, 14 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/LiuGC21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Lopez-Carballeira21, author = {Diego L{\'{o}}pez{-}Carballeira and Tom{\'{a}}s Polcar}, title = {A new protocol for the identification of singlet fission sensitizers through computational screening}, journal = {J. Comput. Chem.}, volume = {42}, number = {31}, pages = {2241--2249}, year = {2021}, url = {https://doi.org/10.1002/jcc.26753}, doi = {10.1002/JCC.26753}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Lopez-Carballeira21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LourencoEPBC21, author = {Tuanan C. Louren{\c{c}}o and Mahsa Ebadi and Matthew J. Panzer and Daniel Brandell and Luciano T. Costa}, title = {A molecular dynamics study of a fully zwitterionic copolymer/ionic liquid-based electrolyte: Li+ transport mechanisms and ionic interactions}, journal = {J. Comput. Chem.}, volume = {42}, number = {23}, pages = {1689--1703}, year = {2021}, url = {https://doi.org/10.1002/jcc.26706}, doi = {10.1002/JCC.26706}, timestamp = {Thu, 29 Jul 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/LourencoEPBC21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LubeckaL21, author = {Emilia A. Lubecka and Adam Liwo}, title = {{ESCASA:} Analytical estimation of atomic coordinates from coarse-grained geometry for nuclear-magnetic-resonance-assisted protein structure modeling. I. Backbone and H{\(\beta\)} protons}, journal = {J. Comput. Chem.}, volume = {42}, number = {22}, pages = {1579--1589}, year = {2021}, url = {https://doi.org/10.1002/jcc.26695}, doi = {10.1002/JCC.26695}, timestamp = {Sat, 09 Apr 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/LubeckaL21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LuiseWLC21, author = {Davide Luise and Liam Wilbraham and Fr{\'{e}}d{\'{e}}ric Labat and Ilaria Ciofini}, title = {Modeling UV-Vis spectra of low dimensional materials using electrostatic embedding: The case of CdSe}, journal = {J. Comput. Chem.}, volume = {42}, number = {17}, pages = {1212--1224}, year = {2021}, url = {https://doi.org/10.1002/jcc.26534}, doi = {10.1002/JCC.26534}, timestamp = {Tue, 13 Jul 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/LuiseWLC21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/LuyMPT21, author = {Jan{-}Niclas Luy and Mahlet Molla and Lisa Pecher and Ralf Tonner}, title = {Efficient hierarchical models for reactivity of organic layers on semiconductor surfaces}, journal = {J. Comput. Chem.}, volume = {42}, number = {12}, pages = {827--839}, year = {2021}, url = {https://doi.org/10.1002/jcc.26503}, doi = {10.1002/JCC.26503}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/LuyMPT21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MaNH21, author = {Zhifeng Ma and Naoki Nakatani and Masahiko Hada}, title = {Insights into the electronic structure and mechanism of norcarane hydroxylation by OxoMn(V) porphyrin complexes: {A} density functional theory study}, journal = {J. Comput. Chem.}, volume = {42}, number = {27}, pages = {1920--1928}, year = {2021}, url = {https://doi.org/10.1002/jcc.26715}, doi = {10.1002/JCC.26715}, timestamp = {Thu, 16 Sep 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/MaNH21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MahajanT21, author = {Subhamoy Mahajan and Tian Tang}, title = {Comment on "Martini force field for protonated polyethyleneimine"}, journal = {J. Comput. Chem.}, volume = {42}, number = {4}, pages = {261--263}, year = {2021}, url = {https://doi.org/10.1002/jcc.26453}, doi = {10.1002/JCC.26453}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/MahajanT21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MaoLGLHL21, author = {Yuxia Mao and Shiliang Li and Bojie Gong and Luhua Lai and Gaoqi He and Honglin Li}, title = {Cover Image}, journal = {J. Comput. Chem.}, volume = {42}, number = {30}, pages = {i}, year = {2021}, url = {https://doi.org/10.1002/jcc.26771}, doi = {10.1002/JCC.26771}, timestamp = {Wed, 03 Nov 2021 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/MaoLGLHL21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MaoLGLHL21a, author = {Yuxia Mao and Shiliang Li and Bojie Gong and Luhua Lai and Gaoqi He and Honglin Li}, title = {ePharmer: An integrated and graphical software for pharmacophore-based virtual screening}, journal = {J. Comput. Chem.}, volume = {42}, number = {30}, pages = {2181--2195}, year = {2021}, url = {https://doi.org/10.1002/jcc.26743}, doi = {10.1002/JCC.26743}, timestamp = {Wed, 03 Nov 2021 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/MaoLGLHL21a.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Marti21, author = {Sergio Mart{\'{\i}}}, title = {QMCube {(QM3):} An all-purpose suite for multiscale {QM/MM} calculations}, journal = {J. Comput. Chem.}, volume = {42}, number = {6}, pages = {447--457}, year = {2021}, url = {https://doi.org/10.1002/jcc.26465}, doi = {10.1002/JCC.26465}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Marti21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Martinez-ArayaM21, author = {Jorge I. Mart{\'{\i}}nez{-}Araya and Christophe Morell}, title = {The density polarization reveals directions of electron displacements due to the substituent effect: Analysis performed on a metal-organic Mo-Oxo catalyst}, journal = {J. Comput. Chem.}, volume = {42}, number = {16}, pages = {1118--1125}, year = {2021}, url = {https://doi.org/10.1002/jcc.26526}, doi = {10.1002/JCC.26526}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Martinez-ArayaM21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Martinez-NunezB21, author = {Emilio Mart{\'{\i}}nez{-}N{\'{u}}{\~{n}}ez and George L. Barnes and David R. Glowacki and Sabine Kopec and Daniel Pel{\'{a}}ez and Aurelio Rodr{\'{\i}}guez and Roberto Rodr{\'{\i}}guez{-}Fern{\'{a}}ndez and Robin J. Shannon and James J. P. Stewart and Pablo G. Tahoces and Saulo A. V{\'{a}}zquez}, title = {AutoMeKin2021: An open-source program for automated reaction discovery}, journal = {J. Comput. Chem.}, volume = {42}, number = {28}, pages = {2036--2048}, year = {2021}, url = {https://doi.org/10.1002/jcc.26734}, doi = {10.1002/JCC.26734}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Martinez-NunezB21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Maszota-Zieleniak21, author = {Martyna Maszota{-}Zieleniak and Mateusz Marcisz and Malgorzata M. Kogut and Till Siebenmorgen and Martin Zacharias and Sergey A. Samsonov}, title = {Evaluation of replica exchange with repulsive scaling approach for docking glycosaminoglycans}, journal = {J. Comput. Chem.}, volume = {42}, number = {15}, pages = {1040--1053}, year = {2021}, url = {https://doi.org/10.1002/jcc.26496}, doi = {10.1002/JCC.26496}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Maszota-Zieleniak21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MatheaR21, author = {Tina Mathea and Guntram Rauhut}, title = {Advances in vibrational configuration interaction theory - part 1: Efficient calculation of vibrational angular momentum terms}, journal = {J. Comput. Chem.}, volume = {42}, number = {32}, pages = {2321--2333}, year = {2021}, url = {https://doi.org/10.1002/jcc.26762}, doi = {10.1002/JCC.26762}, timestamp = {Tue, 12 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/MatheaR21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MatyszczakZ21, author = {Grzegorz Matyszczak and Krzysztof Zberecki}, title = {Application of artificial neural network and global optimization techniques for high throughput modeling of the crystal structure of stannites and kesterites}, journal = {J. Comput. Chem.}, volume = {42}, number = {11}, pages = {740--745}, year = {2021}, url = {https://doi.org/10.1002/jcc.26493}, doi = {10.1002/JCC.26493}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/MatyszczakZ21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MendanhaPOC21, author = {Karinna Mendanha and Richard Costa Prado and Leonardo Bruno Assis Oliveira and Guilherme Colherinhas}, title = {Molecular dynamic simulations, {GIAO-NMR} and {TD-DFT} spectroscopy analyze for zwitterionic isoleucine (ILE)N, 1 {\(\leq\)} {N} {\(\leq\)} 6, in water solution}, journal = {J. Comput. Chem.}, volume = {42}, number = {5}, pages = {344--357}, year = {2021}, url = {https://doi.org/10.1002/jcc.26460}, doi = {10.1002/JCC.26460}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/MendanhaPOC21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MenzelKBGVB21, author = {Jan Paul Menzel and Martijn Kloppenburg and Jelena Belic and Huub J. M. de Groot and Lucas Visscher and Francesco Buda}, title = {Efficient workflow for the investigation of the catalytic cycle of water oxidation catalysts: Combining GFN-xTB and density functional theory}, journal = {J. Comput. Chem.}, volume = {42}, number = {26}, pages = {1885--1894}, year = {2021}, url = {https://doi.org/10.1002/jcc.26721}, doi = {10.1002/JCC.26721}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/MenzelKBGVB21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MerzoudGCM21, author = {Lynda Merzoud and Fr{\'{e}}d{\'{e}}ric Gu{\'{e}}gan and Henry Chermette and Christophe Morell}, title = {Understanding the intermolecular Diels-Alder cycloaddition promotion: Activation strain model/energy decomposition analysis model and conceptual density functional theory viewpoints}, journal = {J. Comput. Chem.}, volume = {42}, number = {19}, pages = {1364--1372}, year = {2021}, url = {https://doi.org/10.1002/jcc.26548}, doi = {10.1002/JCC.26548}, timestamp = {Thu, 29 Jul 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/MerzoudGCM21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Milovanovic21, author = {Milan Milovanovic}, title = {Small lithium-chloride clusters: Superalkalis, superhalogens, supersalts and nanocrystals}, journal = {J. Comput. Chem.}, volume = {42}, number = {26}, pages = {1895--1904}, year = {2021}, url = {https://doi.org/10.1002/jcc.26722}, doi = {10.1002/JCC.26722}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Milovanovic21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MkadmhSESKS21, author = {Ahmed M. Mkadmh and Zaki S. Safi and Adnan A. Elkhaldy and Richard J. Staples and Savas Kaya and Goncag{\"{u}}l Serdaroglu}, title = {Synthesis, identification, density functional and Hirshfeld surface studies of 2, 2{\({'}\)}-disulfanediylbis(tetrahydro-4H-cyclopenta[d][1, 3, 2]dioxaphosphole-2-sulfide)}, journal = {J. Comput. Chem.}, volume = {42}, number = {26}, pages = {1873--1884}, year = {2021}, url = {https://doi.org/10.1002/jcc.26720}, doi = {10.1002/JCC.26720}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/MkadmhSESKS21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MrovecB21, author = {Martin Mrovec and J. A. Berger}, title = {A diagonalization-free optimization algorithm for solving Kohn-Sham equations of closed-shell molecules}, journal = {J. Comput. Chem.}, volume = {42}, number = {7}, pages = {492--504}, year = {2021}, url = {https://doi.org/10.1002/jcc.26472}, doi = {10.1002/JCC.26472}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/MrovecB21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/MuyaIPNC21, author = {Jules Tshishimbi Muya and Bienfait Kabuyaya Isamura and Issofa Patouossa and Minh Tho Nguyen and Arnout Ceulemans}, title = {Structure, stability and bonding of the leapfrog B240, {\(\pm\)}1, {\(\pm\)}2}, journal = {J. Comput. Chem.}, volume = {42}, number = {2}, pages = {72--80}, year = {2021}, url = {https://doi.org/10.1002/jcc.26434}, doi = {10.1002/JCC.26434}, timestamp = {Fri, 25 Dec 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/MuyaIPNC21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/NacereddineMMC21, author = {Abdelmalek Khorief Nacereddine and Lynda Merzoud and Christophe Morell and Henry Chermette}, title = {A computational investigation of the selectivity and mechanism of the Lewis acid catalyzed oxa-Diels-Alder cycloaddition of substituted diene with benzaldehyde}, journal = {J. Comput. Chem.}, volume = {42}, number = {18}, pages = {1296--1311}, year = {2021}, url = {https://doi.org/10.1002/jcc.26547}, doi = {10.1002/JCC.26547}, timestamp = {Tue, 15 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/NacereddineMMC21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/NairAAP21, author = {Akhil S. Nair and Anakuthil Anoop and Rajeev Ahuja and Biswarup Pathak}, title = {Role of atomicity in the oxygen reduction reaction activity of platinum sub nanometer clusters: {A} global optimization study}, journal = {J. Comput. Chem.}, volume = {42}, number = {27}, pages = {1944--1958}, year = {2021}, url = {https://doi.org/10.1002/jcc.26725}, doi = {10.1002/JCC.26725}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/NairAAP21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/NakamuraUK21, author = {Taiji Nakamura and Tamotsu Uchiyama and Takako Kudo}, title = {Comparison of group 14 elements in sp3 and sp2 environment by fragment structure energy analysis}, journal = {J. Comput. Chem.}, volume = {42}, number = {25}, pages = {1817--1825}, year = {2021}, url = {https://doi.org/10.1002/jcc.26718}, doi = {10.1002/JCC.26718}, timestamp = {Wed, 01 Sep 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/NakamuraUK21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/NakataniHFS21, author = {Kaho Nakatani and Masahiro Higashi and Ryoichi Fukuda and Hirofumi Sato}, title = {An analysis of valence electronic structure from a viewpoint of resonance theory: Tautomerization of formamide and diazadiboretidine}, journal = {J. Comput. Chem.}, volume = {42}, number = {23}, pages = {1662--1669}, year = {2021}, url = {https://doi.org/10.1002/jcc.26703}, doi = {10.1002/JCC.26703}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/NakataniHFS21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/NakovSRK21, author = {Svetoslav Nakov and Ekaterina Sobakinskaya and Thomas Renger and Johannes Kraus}, title = {{ARGOS:} An adaptive refinement goal-oriented solver for the linearized Poisson-Boltzmann equation}, journal = {J. Comput. Chem.}, volume = {42}, number = {26}, pages = {1832--1860}, year = {2021}, url = {https://doi.org/10.1002/jcc.26716}, doi = {10.1002/JCC.26716}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/NakovSRK21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/NanayakkaraTK21, author = {Sadisha Nanayakkara and Yunwen Tao and Elfi Kraka}, title = {Comment on "Exploring nature and predicting strength of hydrogen bonds: {A} correlation analysis between atoms-in-molecules descriptors, binding energies, and energy components of symmetry-adapted perturbation theory"}, journal = {J. Comput. Chem.}, volume = {42}, number = {7}, pages = {516--521}, year = {2021}, url = {https://doi.org/10.1002/jcc.26475}, doi = {10.1002/JCC.26475}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/NanayakkaraTK21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Ngo21, author = {Son Tung Ngo}, title = {Estimating the ligand-binding affinity via {\(\lambda\)}-dependent umbrella sampling simulations}, journal = {J. Comput. Chem.}, volume = {42}, number = {2}, pages = {117--123}, year = {2021}, url = {https://doi.org/10.1002/jcc.26439}, doi = {10.1002/JCC.26439}, timestamp = {Sat, 09 Apr 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Ngo21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/NguyenMFI21, author = {Anh L. P. Nguyen and Thomas G. Mason and Benny D. Freeman and Ekaterina I. Izgorodina}, title = {Prediction of lattice energy of benzene crystals: {A} robust theoretical approach}, journal = {J. Comput. Chem.}, volume = {42}, number = {4}, pages = {248--260}, year = {2021}, url = {https://doi.org/10.1002/jcc.26452}, doi = {10.1002/JCC.26452}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/NguyenMFI21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/NhatSKN21, author = {Pham Vu Nhat and Nguyen Thanh Si and Vitaly G. Kiselev and Minh Tho Nguyen}, title = {Another look at energetically quasi-degenerate structures of the gold cluster Au27q with q = 1, 0, -1}, journal = {J. Comput. Chem.}, volume = {42}, number = {30}, pages = {2145--2153}, year = {2021}, url = {https://doi.org/10.1002/jcc.26744}, doi = {10.1002/JCC.26744}, timestamp = {Wed, 03 Nov 2021 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/NhatSKN21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/NikitinML21, author = {Alexei M. Nikitin and Vladislava Milchevskaya and Alexander Lyubartsev}, title = {To the fast calculation of the solvation free energy. Combining expanded ensembles with {L2MC}}, journal = {J. Comput. Chem.}, volume = {42}, number = {11}, pages = {787--792}, year = {2021}, url = {https://doi.org/10.1002/jcc.26498}, doi = {10.1002/JCC.26498}, timestamp = {Thu, 16 May 2024 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/NikitinML21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/OhnoKISW21, author = {Koichi Ohno and Naoki Kishimoto and Takeaki Iwamoto and Hiroko Satoh and Hiromasa Watanabe}, title = {High performance global exploration of isomers and isomerization channels on quantum chemical potential energy surface of {H5C2NO2}}, journal = {J. Comput. Chem.}, volume = {42}, number = {3}, pages = {192--204}, year = {2021}, url = {https://doi.org/10.1002/jcc.26446}, doi = {10.1002/JCC.26446}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/OhnoKISW21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/PagolaFPPL21, author = {Gabriel I. Pagola and Marta B. Ferraro and Patricio F. Provasi and Stefano Pelloni and Paolo Lazzeretti}, title = {Physical achirality in geometrically chiral rotamers of hydrazine and boranylborane molecules}, journal = {J. Comput. Chem.}, volume = {42}, number = {25}, pages = {1772--1782}, year = {2021}, url = {https://doi.org/10.1002/jcc.26709}, doi = {10.1002/JCC.26709}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/PagolaFPPL21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/PalPVSN21, author = {Asit Pal and Subhendu Pal and Shivani Verma and Motoyuki Shiga and Nisanth N. Nair}, title = {Mean force based temperature accelerated sliced sampling: Efficient reconstruction of high dimensional free energy landscapes}, journal = {J. Comput. Chem.}, volume = {42}, number = {28}, pages = {1996--2003}, year = {2021}, url = {https://doi.org/10.1002/jcc.26727}, doi = {10.1002/JCC.26727}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/PalPVSN21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/PalmeiroC21, author = {Ra{\'{u}}l Palmeiro and Obis Casta{\~{n}}o}, title = {[10]annulene: Electrocyclization mechanisms}, journal = {J. Comput. Chem.}, volume = {42}, number = {16}, pages = {1150--1158}, year = {2021}, url = {https://doi.org/10.1002/jcc.26529}, doi = {10.1002/JCC.26529}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/PalmeiroC21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ParkmanBM21, author = {Jacob A. Parkman and Caleb A. Barksdale and David J. Michaelis}, title = {{CAN:} {A} new program to streamline preparation of molecular coordinate files for molecular dynamics simulations}, journal = {J. Comput. Chem.}, volume = {42}, number = {28}, pages = {2031--2035}, year = {2021}, url = {https://doi.org/10.1002/jcc.26729}, doi = {10.1002/JCC.26729}, timestamp = {Tue, 05 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ParkmanBM21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/PechlanerDLRG21, author = {Maria Pechlaner and Andreas P. Dorta and Zhixiong Lin and Victor H. Rusu and Wilfred F. van Gunsteren}, title = {A method to apply bond-angle constraints in molecular dynamics simulations}, journal = {J. Comput. Chem.}, volume = {42}, number = {6}, pages = {418--434}, year = {2021}, url = {https://doi.org/10.1002/jcc.26466}, doi = {10.1002/JCC.26466}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/PechlanerDLRG21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/PechlanerOG21, author = {Maria Pechlaner and Chris Oostenbrink and Wilfred F. van Gunsteren}, title = {On the use of multiple-time-step algorithms to save computing effort in molecular dynamics simulations of proteins}, journal = {J. Comput. Chem.}, volume = {42}, number = {18}, pages = {1263--1282}, year = {2021}, url = {https://doi.org/10.1002/jcc.26541}, doi = {10.1002/JCC.26541}, timestamp = {Tue, 12 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/PechlanerOG21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/PintoFPD21, author = {{\'{E}}derson Sales Moreira Pinto and Bruno C{\'{e}}sar Feltes and Conrado Pedebos and M{\'{a}}rcio Dorn}, title = {Modifying the catalytic preference of alpha-amylase toward n-alkanes for bioremediation purposes using in silico strategies}, journal = {J. Comput. Chem.}, volume = {42}, number = {22}, pages = {1540--1551}, year = {2021}, url = {https://doi.org/10.1002/jcc.26562}, doi = {10.1002/JCC.26562}, timestamp = {Thu, 29 Jul 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/PintoFPD21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/PlatonenkoGPDD21, author = {Alexander Platonenko and Francesco Silvio Gentile and Fabien Pascale and Philippe D'Arco and Roberto Dovesi}, title = {Interstitial carbon defects in silicon. {A} quantum mechanical characterization through the infrared and Raman spectra}, journal = {J. Comput. Chem.}, volume = {42}, number = {12}, pages = {806--817}, year = {2021}, url = {https://doi.org/10.1002/jcc.26500}, doi = {10.1002/JCC.26500}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/PlatonenkoGPDD21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/PomogaevaT21, author = {Anna V. Pomogaeva and Alexey Y. Timoshkin}, title = {Influence of the solvent on the Lewis acidity of antimony pentahalides and group 13 Lewis acids toward acetonitrile and pyridine}, journal = {J. Comput. Chem.}, volume = {42}, number = {25}, pages = {1792--1802}, year = {2021}, url = {https://doi.org/10.1002/jcc.26713}, doi = {10.1002/JCC.26713}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/PomogaevaT21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/PopovKT21, author = {Ilya V. Popov and Timofei S. Kushnir and Andre{\`{\i}} L. Tchougr{\'{e}}eff}, title = {Local perturbations of periodic systems. Chemisorption and point defects by GoGreenGo}, journal = {J. Comput. Chem.}, volume = {42}, number = {32}, pages = {2352--2368}, year = {2021}, url = {https://doi.org/10.1002/jcc.26766}, doi = {10.1002/JCC.26766}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/PopovKT21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/PrasadSMB21, author = {Samarjeet Prasad and Andrew C. Simmonett and Rub{\'{e}}n Meana{-}Pa{\~{n}}eda and Bernard R. Brooks}, title = {The Extended Eighth-Shell method for periodic boundary conditions with rotational symmetry}, journal = {J. Comput. Chem.}, volume = {42}, number = {19}, pages = {1373--1383}, year = {2021}, url = {https://doi.org/10.1002/jcc.26545}, doi = {10.1002/JCC.26545}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/PrasadSMB21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/PrasannaSGL21, author = {Krishnamohan G. Prasanna and Rahul Sunil and Kapil Gupta and Seung{-}Cheol Lee}, title = {DJMol: An open-source modeling platform for computational chemistry and materials science with a Python interpreter}, journal = {J. Comput. Chem.}, volume = {42}, number = {29}, pages = {2116--2129}, year = {2021}, url = {https://doi.org/10.1002/jcc.26740}, doi = {10.1002/JCC.26740}, timestamp = {Sun, 22 Oct 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/PrasannaSGL21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/PriyadarsiniM21, author = {Adyasa Priyadarsini and Bhabani S. Mallik}, title = {Comparative first principles-based molecular dynamics study of catalytic mechanism and reaction energetics of water oxidation reaction on 2D-surface}, journal = {J. Comput. Chem.}, volume = {42}, number = {16}, pages = {1138--1149}, year = {2021}, url = {https://doi.org/10.1002/jcc.26528}, doi = {10.1002/JCC.26528}, timestamp = {Tue, 15 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/PriyadarsiniM21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/RajasekharKC21, author = {Sreerama Rajasekhar and Ramanathan Karuppasamy and Kaushik Chanda}, title = {Exploration of potential inhibitors for tuberculosis via structure-based drug design, molecular docking, and molecular dynamics simulation studies}, journal = {J. Comput. Chem.}, volume = {42}, number = {24}, pages = {1736--1749}, year = {2021}, url = {https://doi.org/10.1002/jcc.26712}, doi = {10.1002/JCC.26712}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/RajasekharKC21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/RammCC21, author = {Vicente Ramm and Jehanzeb H. Chaudhry and Christopher D. Cooper}, title = {Efficient mesh refinement for the Poisson-Boltzmann equation with boundary elements}, journal = {J. Comput. Chem.}, volume = {42}, number = {12}, pages = {855--869}, year = {2021}, url = {https://doi.org/10.1002/jcc.26506}, doi = {10.1002/JCC.26506}, timestamp = {Wed, 07 Apr 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/RammCC21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/RamosMJ21, author = {Chloe Ramos and Jeremiah Muehlbrad and Benjamin G. Janesko}, title = {Density functionals with full nonlocal exchange, nonlocal rung-3.5 correlation, and {D3} dispersion: Combined accuracy for general main-group thermochemistry, kinetics, and noncovalent interactions}, journal = {J. Comput. Chem.}, volume = {42}, number = {27}, pages = {1974--1981}, year = {2021}, url = {https://doi.org/10.1002/jcc.26728}, doi = {10.1002/JCC.26728}, timestamp = {Thu, 16 Sep 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/RamosMJ21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/RapalloGGD21, author = {Arnaldo Rapallo and Roberto Gaspari and Gianvito Grasso and Andrea Danani}, title = {Extended diffusion theory: Recovering dynamics from biased/accelerated molecular simulations}, journal = {J. Comput. Chem.}, volume = {42}, number = {9}, pages = {586--599}, year = {2021}, url = {https://doi.org/10.1002/jcc.26474}, doi = {10.1002/JCC.26474}, timestamp = {Mon, 26 Jun 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/RapalloGGD21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/RobertsonH21, author = {Christopher Robertson and Scott Habershon}, title = {Simple position and orientation preconditioning scheme for minimum energy path calculations}, journal = {J. Comput. Chem.}, volume = {42}, number = {11}, pages = {761--770}, year = {2021}, url = {https://doi.org/10.1002/jcc.26495}, doi = {10.1002/JCC.26495}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/RobertsonH21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SadjadiMH21, author = {Seyed Abdolreza Sadjadi and Ch{\'{e}}rif F. Matta and Ian P. Hamilton}, title = {Bonding and metastability for Group 12 dications}, journal = {J. Comput. Chem.}, volume = {42}, number = {1}, pages = {40--49}, year = {2021}, url = {https://doi.org/10.1002/jcc.26431}, doi = {10.1002/JCC.26431}, timestamp = {Fri, 25 Dec 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/SadjadiMH21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SafiW21, author = {Zaki S. Safi and Nuha Wazzan}, title = {Benchmark calculations of proton affinity and gas-phase basicity using multilevel {(G4} and G3B3), {B3LYP} and {MP2} computational methods of para-substituted benzaldehyde compounds}, journal = {J. Comput. Chem.}, volume = {42}, number = {16}, pages = {1106--1117}, year = {2021}, url = {https://doi.org/10.1002/jcc.26538}, doi = {10.1002/JCC.26538}, timestamp = {Tue, 15 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SafiW21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SahuRB21, author = {Nityananda Sahu and Jeremy O. Richardson and Robert Berger}, title = {Instanton calculations of tunneling splittings in chiral molecules}, journal = {J. Comput. Chem.}, volume = {42}, number = {4}, pages = {210--221}, year = {2021}, url = {https://doi.org/10.1002/jcc.26447}, doi = {10.1002/JCC.26447}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SahuRB21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SaidHRAATH21, author = {Ridha Ben Said and Riadh Hanachi and Seyfeddine Rahali and Mohammed A. M. Alkhalifah and Faisal Alresheedi and Bahoueddine Tangour and Majdi Hochlaf}, title = {Evaluation of a new series of pyrazole derivatives as a potent epidermal growth factor receptor inhibitory activity: {QSAR} modeling using quantum-chemical descriptors}, journal = {J. Comput. Chem.}, volume = {42}, number = {32}, pages = {2306--2320}, year = {2021}, url = {https://doi.org/10.1002/jcc.26761}, doi = {10.1002/JCC.26761}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SaidHRAATH21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SalehEE21, author = {Marwa A. Saleh and Mohamed A. ElBadry and Rogy R. Ezz Eldin}, title = {Novel 6-hydroxyquinolinone derivatives: Design, synthesis, antimicrobial evaluation, in silico study and toxicity profiling}, journal = {J. Comput. Chem.}, volume = {42}, number = {22}, pages = {1561--1578}, year = {2021}, url = {https://doi.org/10.1002/jcc.26693}, doi = {10.1002/JCC.26693}, timestamp = {Thu, 29 Jul 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SalehEE21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Sanejouand21, author = {Yves{-}Henri Sanejouand}, title = {Normal-mode driven exploration of protein domain motions}, journal = {J. Comput. Chem.}, volume = {42}, number = {31}, pages = {2250--2257}, year = {2021}, url = {https://doi.org/10.1002/jcc.26755}, doi = {10.1002/JCC.26755}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Sanejouand21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SantosRHB21, author = {Lucas de Azevedo Santos and Teodorico C. Ramalho and Trevor A. Hamlin and Friedrich Matthias Bickelhaupt}, title = {Cover Image}, journal = {J. Comput. Chem.}, volume = {42}, number = {10}, pages = {C1}, year = {2021}, url = {https://doi.org/10.1002/jcc.26515}, doi = {10.1002/JCC.26515}, timestamp = {Tue, 07 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/SantosRHB21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SantosRHB21a, author = {Lucas de Azevedo Santos and Teodorico C. Ramalho and Trevor A. Hamlin and Friedrich Matthias Bickelhaupt}, title = {Chalcogen bonds: Hierarchical ab initio benchmark and density functional theory performance study}, journal = {J. Comput. Chem.}, volume = {42}, number = {10}, pages = {688--698}, year = {2021}, url = {https://doi.org/10.1002/jcc.26489}, doi = {10.1002/JCC.26489}, timestamp = {Tue, 07 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/SantosRHB21a.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SchaeferIW21, author = {Anthony J. Schaefer and Victoria M. Ingman and Steven E. Wheeler}, title = {{SEQCROW:} {A} ChimeraX bundle to facilitate quantum chemical applications to complex molecular systems}, journal = {J. Comput. Chem.}, volume = {42}, number = {24}, pages = {1750--1754}, year = {2021}, url = {https://doi.org/10.1002/jcc.26700}, doi = {10.1002/JCC.26700}, timestamp = {Thu, 12 Aug 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SchaeferIW21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SchieschkeBDWHD21, author = {Nils Schieschke and Beatrix M. Bold and Philipp M. Dohmen and Daniel Wehl and Marvin Hoffmann and Andreas Dreuw and Marcus Elstner and Sebastian H{\"{o}}fener}, title = {Geometry dependence of excitonic couplings and the consequences for configuration-space sampling}, journal = {J. Comput. Chem.}, volume = {42}, number = {20}, pages = {1402--1418}, year = {2021}, url = {https://doi.org/10.1002/jcc.26552}, doi = {10.1002/JCC.26552}, timestamp = {Tue, 12 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SchieschkeBDWHD21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SchmitzYSSH21, author = {Gunnar Schmitz and {\"{O}}zlem Y{\"{o}}nder and Bastian Schnieder and Rochus Schmid and Christof H{\"{a}}ttig}, title = {An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants}, journal = {J. Comput. Chem.}, volume = {42}, number = {32}, pages = {2264--2282}, year = {2021}, url = {https://doi.org/10.1002/jcc.26757}, doi = {10.1002/JCC.26757}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SchmitzYSSH21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SchuhmannKS21, author = {Fabian Schuhmann and Vasili Korol and Ilia A. Solov'yov}, title = {Introducing Pep McConst - {A} user-friendly peptide modeler for biophysical applications}, journal = {J. Comput. Chem.}, volume = {42}, number = {8}, pages = {572--580}, year = {2021}, url = {https://doi.org/10.1002/jcc.26479}, doi = {10.1002/JCC.26479}, timestamp = {Thu, 14 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SchuhmannKS21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ScodittiVDS21, author = {Stefano Scoditti and Vincenzo Vigna and Eslam Dabbish and Emilia Sicilia}, title = {Iodido equatorial ligands influence on the mechanism of action of Pt(IV) and Pt(II) anti-cancer complexes: {A} {DFT} computational study}, journal = {J. Comput. Chem.}, volume = {42}, number = {9}, pages = {608--619}, year = {2021}, url = {https://doi.org/10.1002/jcc.26483}, doi = {10.1002/JCC.26483}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ScodittiVDS21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SegattaNNGMG21, author = {Francesco Segatta and Artur Nenov and Daniel R. Nascimento and Niranjan Govind and Shaul Mukamel and Marco Garavelli}, title = {iSPECTRON: {A} simulation interface for linear and nonlinear spectra with ab-initio quantum chemistry software}, journal = {J. Comput. Chem.}, volume = {42}, number = {9}, pages = {644--659}, year = {2021}, url = {https://doi.org/10.1002/jcc.26485}, doi = {10.1002/JCC.26485}, timestamp = {Tue, 23 Mar 2021 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/SegattaNNGMG21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ShaoPT21, author = {Jingjing Shao and Beate Paulus and Jean Christophe Tremblay}, title = {Local current analysis on defective zigzag graphene nanoribbons devices for biosensor material applications}, journal = {J. Comput. Chem.}, volume = {42}, number = {21}, pages = {1475--1485}, year = {2021}, url = {https://doi.org/10.1002/jcc.26557}, doi = {10.1002/JCC.26557}, timestamp = {Tue, 12 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ShaoPT21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ShenJZLZ21, author = {Shaojie Shen and Xinyue Jing and Xueying Zhang and Xiaoyan Li and Yanli Zeng}, title = {The competition and cooperativity of hydrogen/halogen bond and {\(\pi\)}-hole bond involving the heteronuclear ethylene analogues}, journal = {J. Comput. Chem.}, volume = {42}, number = {13}, pages = {908--916}, year = {2021}, url = {https://doi.org/10.1002/jcc.26513}, doi = {10.1002/JCC.26513}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ShenJZLZ21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ShimoyamaY21, author = {Hiromitsu Shimoyama and Yasushige Yonezawa}, title = {Atomistic detailed free-energy landscape of intrinsically disordered protein studied by multi-scale divide-and-conquer molecular dynamics simulation}, journal = {J. Comput. Chem.}, volume = {42}, number = {1}, pages = {19--26}, year = {2021}, url = {https://doi.org/10.1002/jcc.26429}, doi = {10.1002/JCC.26429}, timestamp = {Fri, 25 Dec 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/ShimoyamaY21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SimoneART21, author = {Bruna Clara De Simone and Marta Erminia Alberto and Nino Russo and Marirosa Toscano}, title = {Photophysical properties of heavy atom containing tetrasulfonyl phthalocyanines as possible photosensitizers in photodynamic therapy}, journal = {J. Comput. Chem.}, volume = {42}, number = {25}, pages = {1803--1808}, year = {2021}, url = {https://doi.org/10.1002/jcc.26714}, doi = {10.1002/JCC.26714}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SimoneART21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Sixto-LopezM21, author = {Yudibeth Sixto{-}L{\'{o}}pez and Marlet Mart{\'{\i}}nez{-}Archundia}, title = {Drug repositioning to target {NSP15} protein on SARS-CoV-2 as possible {COVID-19} treatment}, journal = {J. Comput. Chem.}, volume = {42}, number = {13}, pages = {897--907}, year = {2021}, url = {https://doi.org/10.1002/jcc.26512}, doi = {10.1002/JCC.26512}, timestamp = {Fri, 17 Feb 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/Sixto-LopezM21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SpeelmanCKH21, author = {Tom Speelman and Ana V. Cunha and R. K. Kathir and Remco W. A. Havenith}, title = {Electronic couplings for singlet fission: Orbital choice and extrapolation to the complete basis set limit}, journal = {J. Comput. Chem.}, volume = {42}, number = {5}, pages = {326--333}, year = {2021}, url = {https://doi.org/10.1002/jcc.26458}, doi = {10.1002/JCC.26458}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SpeelmanCKH21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SugiyamaSM21, author = {Kanami Sugiyama and Kenichiro Saita and Satoshi Maeda}, title = {A reaction route network for methanol decomposition on a Pt(111) surface}, journal = {J. Comput. Chem.}, volume = {42}, number = {30}, pages = {2163--2169}, year = {2021}, url = {https://doi.org/10.1002/jcc.26746}, doi = {10.1002/JCC.26746}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SugiyamaSM21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SulkaD21, author = {Martin Sulka and Mat{\'{u}}s Dubeck{\'{y}}}, title = {Fragmentation of natural orbital occupation numbers-based diagnostic of differential multireference character in complexes with hydrogen bonds}, journal = {J. Comput. Chem.}, volume = {42}, number = {7}, pages = {475--483}, year = {2021}, url = {https://doi.org/10.1002/jcc.26470}, doi = {10.1002/JCC.26470}, timestamp = {Thu, 14 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SulkaD21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SunCCZ21, author = {Han Sun and Wei Chen and Lin Chen and Wenqing Zheng}, title = {Exploring the molecular basis of UG-rich {RNA} recognition by the human splicing factor {TDP-43} using molecular dynamics simulation and free energy calculation}, journal = {J. Comput. Chem.}, volume = {42}, number = {23}, pages = {1670--1680}, year = {2021}, url = {https://doi.org/10.1002/jcc.26704}, doi = {10.1002/JCC.26704}, timestamp = {Mon, 05 Feb 2024 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/SunCCZ21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/SunCZYYW21, author = {Tian{-}yu Sun and Kai Chen and Huakang Zhou and Tingting You and Penggang Yin and Xiao Wang}, title = {Revisiting the effect of f-functions in predicting the right reaction mechanism for hypervalent iodine reagents}, journal = {J. Comput. Chem.}, volume = {42}, number = {7}, pages = {470--474}, year = {2021}, url = {https://doi.org/10.1002/jcc.26469}, doi = {10.1002/JCC.26469}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/SunCZYYW21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/TangSZWXW0S21, author = {Zhen Tang and Yanlin Song and Shu Zhang and Wei Wang and Yuan Xu and Di Wu and Wei Wu and Peifeng Su}, title = {XEDA, a fast and multipurpose energy decomposition analysis program}, journal = {J. Comput. Chem.}, volume = {42}, number = {32}, pages = {2341--2351}, year = {2021}, url = {https://doi.org/10.1002/jcc.26765}, doi = {10.1002/JCC.26765}, timestamp = {Thu, 25 Nov 2021 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/TangSZWXW0S21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/TanimotoTHYN21, author = {Shoichi Tanimoto and Koichi Tamura and Shigehiko Hayashi and Norio Yoshida and Haruyuki Nakano}, title = {Cover Image}, journal = {J. Comput. Chem.}, volume = {42}, number = {8}, pages = {C1}, year = {2021}, url = {https://doi.org/10.1002/jcc.26502}, doi = {10.1002/JCC.26502}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/TanimotoTHYN21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/TanimotoTHYN21a, author = {Shoichi Tanimoto and Koichi Tamura and Shigehiko Hayashi and Norio Yoshida and Haruyuki Nakano}, title = {A computational method to simulate global conformational changes of proteins induced by cosolvent}, journal = {J. Comput. Chem.}, volume = {42}, number = {8}, pages = {552--563}, year = {2021}, url = {https://doi.org/10.1002/jcc.26481}, doi = {10.1002/JCC.26481}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/TanimotoTHYN21a.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/TashiroIK21, author = {Motomichi Tashiro and Yutaka Imamura and Michio Katouda}, title = {De novo generation of optically active small organic molecules using Monte Carlo tree search combined with recurrent neural network}, journal = {J. Comput. Chem.}, volume = {42}, number = {3}, pages = {136--143}, year = {2021}, url = {https://doi.org/10.1002/jcc.26441}, doi = {10.1002/JCC.26441}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/TashiroIK21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/TchougreeffPD21, author = {Andre{\`{\i}} L. Tchougr{\'{e}}eff and Evgeny Plekhanov and Richard Dronskowski}, title = {Solid-state quantum chemistry with {\(\Theta\)}{\(\Phi\)} (ThetaPhi): Spin-liquids, superconductors, and magnetic superstructures made computationally available}, journal = {J. Comput. Chem.}, volume = {42}, number = {21}, pages = {1498--1513}, year = {2021}, url = {https://doi.org/10.1002/jcc.26561}, doi = {10.1002/JCC.26561}, timestamp = {Thu, 14 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/TchougreeffPD21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/TirriMOGRAC21, author = {Bernardino Tirri and Gloria Mazzone and Alistar Ottochian and J{\'{e}}r{\^{o}}me Gomar and Umberto Raucci and Carlo Adamo and Ilaria Ciofini}, title = {A combined Monte Carlo/DFT approach to simulate UV-vis spectra of molecules and aggregates: Merocyanine dyes as a case study}, journal = {J. Comput. Chem.}, volume = {42}, number = {15}, pages = {1054--1063}, year = {2021}, url = {https://doi.org/10.1002/jcc.26505}, doi = {10.1002/JCC.26505}, timestamp = {Tue, 12 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/TirriMOGRAC21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/TortorellaCSBCC21, author = {Sara Tortorella and Emanuele Carosati and Giulia Sorbi and Giovanni Bocci and Simon Cross and Gabriele Cruciani and Loriano Storchi}, title = {Cover Image}, journal = {J. Comput. Chem.}, volume = {42}, number = {29}, pages = {i}, year = {2021}, url = {https://doi.org/10.1002/jcc.26756}, doi = {10.1002/JCC.26756}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/TortorellaCSBCC21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/TortorellaCSBCC21a, author = {Sara Tortorella and Emanuele Carosati and Giulia Sorbi and Giovanni Bocci and Simon Cross and Gabriele Cruciani and Loriano Storchi}, title = {Combining machine learning and quantum mechanics yields more chemically aware molecular descriptors for medicinal chemistry applications}, journal = {J. Comput. Chem.}, volume = {42}, number = {29}, pages = {2068--2078}, year = {2021}, url = {https://doi.org/10.1002/jcc.26737}, doi = {10.1002/JCC.26737}, timestamp = {Tue, 12 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/TortorellaCSBCC21a.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Toutounji21, author = {Mohamad Toutounji}, title = {Excited state distribution function for probing Herzberg-Teller vibronic coupling using linear optical response theory: Application to glassy pheophytin a}, journal = {J. Comput. Chem.}, volume = {42}, number = {26}, pages = {1905--1913}, year = {2021}, url = {https://doi.org/10.1002/jcc.26724}, doi = {10.1002/JCC.26724}, timestamp = {Wed, 01 Sep 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Toutounji21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/TrepteS21, author = {Kai Trepte and Sebastian Schwalbe}, title = {porE: {A} code for deterministic and systematic analyses of porosities}, journal = {J. Comput. Chem.}, volume = {42}, number = {9}, pages = {630--643}, year = {2021}, url = {https://doi.org/10.1002/jcc.26484}, doi = {10.1002/JCC.26484}, timestamp = {Tue, 23 Mar 2021 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/TrepteS21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/TripathySR21, author = {Vikrant Tripathy and Arjun Saha and Krishnan Raghavachari}, title = {Electrostatically embedded molecules-in-molecules approach and its application to molecular clusters}, journal = {J. Comput. Chem.}, volume = {42}, number = {10}, pages = {719--734}, year = {2021}, url = {https://doi.org/10.1002/jcc.26492}, doi = {10.1002/JCC.26492}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/TripathySR21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/TupikinaTTKD21, author = {Elena Yu. Tupikina and Peter M. Tolstoy and Anna A. Titova and Mikhail A. Kostin and Gleb S. Denisov}, title = {Estimations of FH{\(\cdot\)}{\(\cdot\)}{\(\cdot\)}X hydrogen bond energies from {IR} intensities: Iogansen's rule revisited}, journal = {J. Comput. Chem.}, volume = {42}, number = {8}, pages = {564--571}, year = {2021}, url = {https://doi.org/10.1002/jcc.26482}, doi = {10.1002/JCC.26482}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/TupikinaTTKD21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Tzeli21, author = {Demeter Tzeli}, title = {Quadruple chemical bonding in the diatomic anions TcN-, RuC-, RhB-, and PdBe-}, journal = {J. Comput. Chem.}, volume = {42}, number = {16}, pages = {1126--1137}, year = {2021}, url = {https://doi.org/10.1002/jcc.26527}, doi = {10.1002/JCC.26527}, timestamp = {Tue, 15 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Tzeli21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ValenciaWFR21, author = {Hubert Okadome Valencia and Busheng Wang and Gilles Frapper and Andrew L. Rohl}, title = {New developments in the {GDIS} simulation package: Integration of {VASP} and {USPEX}}, journal = {J. Comput. Chem.}, volume = {42}, number = {22}, pages = {1602--1626}, year = {2021}, url = {https://doi.org/10.1002/jcc.26697}, doi = {10.1002/JCC.26697}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ValenciaWFR21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/VermaPC21, author = {Surjeet Verma and Chirag N. Patel and Muktesh Chandra}, title = {Identification of novel inhibitors of SARS-CoV-2 main protease (Mpro) from Withania sp. by molecular docking and molecular dynamics simulation}, journal = {J. Comput. Chem.}, volume = {42}, number = {26}, pages = {1861--1872}, year = {2021}, url = {https://doi.org/10.1002/jcc.26717}, doi = {10.1002/JCC.26717}, timestamp = {Sat, 09 Apr 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/VermaPC21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/VerstraelenAPTK21, author = {Toon Verstraelen and William Adams and Leila Pujal and Alireza Tehrani and Braden D. Kelly and Luis Macaya and Fanwang Meng and Michael Richer and Raymundo Hern{\'{a}}ndez{-}Esparza and Xiaotian Derrick Yang and Matthew Chan and Taewon David Kim and Maarten Cools{-}Ceuppens and Valerii Chuiko and Esteban V{\"{o}}hringer{-}Martinez and Paul W. Ayers and Farnaz Heidar{-}Zadeh}, title = {IOData: {A} python library for reading, writing, and converting computational chemistry file formats and generating input files}, journal = {J. Comput. Chem.}, volume = {42}, number = {6}, pages = {458--464}, year = {2021}, url = {https://doi.org/10.1002/jcc.26468}, doi = {10.1002/JCC.26468}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/VerstraelenAPTK21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/VyboishchikovV21, author = {Sergei F. Vyboishchikov and Alexander A. Voityuk}, title = {Fast non-iterative calculation of solvation energies for water and non-aqueous solvents}, journal = {J. Comput. Chem.}, volume = {42}, number = {17}, pages = {1184--1194}, year = {2021}, url = {https://doi.org/10.1002/jcc.26531}, doi = {10.1002/JCC.26531}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/VyboishchikovV21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/WaiteKCP21, author = {Simone L. Waite and Amir Karton and Bun Chan and Alister J. Page}, title = {Thermochemical stabilities of giant fullerenes using density functional tight binding theory and isodesmic-type reactions}, journal = {J. Comput. Chem.}, volume = {42}, number = {4}, pages = {222--230}, year = {2021}, url = {https://doi.org/10.1002/jcc.26449}, doi = {10.1002/JCC.26449}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/WaiteKCP21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/WalterRBT21, author = {Vivien Walter and C{\'{e}}line Ruscher and Olivier Benzerara and Fabrice Thalmann}, title = {{MLLPA:} {A} Machine Learning-assisted Python module to study phase-specific events in lipid membranes}, journal = {J. Comput. Chem.}, volume = {42}, number = {13}, pages = {930--943}, year = {2021}, url = {https://doi.org/10.1002/jcc.26508}, doi = {10.1002/JCC.26508}, timestamp = {Sun, 16 May 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/WalterRBT21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Wang21, author = {Yang Wang}, title = {Superposition of waves or densities: Which is the nature of chemical resonance?}, journal = {J. Comput. Chem.}, volume = {42}, number = {6}, pages = {412--417}, year = {2021}, url = {https://doi.org/10.1002/jcc.26463}, doi = {10.1002/JCC.26463}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Wang21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/Wang21a, author = {Yang Wang}, title = {Response to comment on "Superposition of waves or densities: Which is the nature of chemical resonance?"}, journal = {J. Comput. Chem.}, volume = {42}, number = {19}, pages = {1341--1343}, year = {2021}, url = {https://doi.org/10.1002/jcc.26523}, doi = {10.1002/JCC.26523}, timestamp = {Tue, 16 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/Wang21a.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/WeiS21, author = {Wen{-}Jie Wei and Per E. M. Siegbahn}, title = {The active {E4} structure of nitrogenase studied with different {DFT} functionals}, journal = {J. Comput. Chem.}, volume = {42}, number = {2}, pages = {81--85}, year = {2021}, url = {https://doi.org/10.1002/jcc.26435}, doi = {10.1002/JCC.26435}, timestamp = {Fri, 14 May 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/WeiS21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/WeinholdG21, author = {Frank Weinhold and Eric D. Glendening}, title = {Comment on "Superposition of Waves or Densities: Which Is the Nature of Chemical Resonance?" {[J.} Comput. Chem. 2021 , 42, 412-417]}, journal = {J. Comput. Chem.}, volume = {42}, number = {19}, pages = {1338--1340}, year = {2021}, url = {https://doi.org/10.1002/jcc.26696}, doi = {10.1002/JCC.26696}, timestamp = {Sun, 25 Jul 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/WeinholdG21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/WilsonK21, author = {Leighton Wilson and Robert Krasny}, title = {Comparison of the {MSMS} and NanoShaper molecular surface triangulation codes in the {TABI} Poisson-Boltzmann solver}, journal = {J. Comput. Chem.}, volume = {42}, number = {22}, pages = {1552--1560}, year = {2021}, url = {https://doi.org/10.1002/jcc.26692}, doi = {10.1002/JCC.26692}, timestamp = {Thu, 29 Jul 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/WilsonK21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/WuK0MM21, author = {Zhenghao Wu and Andreas Kalogirou and Antonio De Nicola and Giuseppe Milano and Florian M{\"{u}}ller{-}Plathe}, title = {Atomistic hybrid particle-field molecular dynamics combined with slip-springs: Restoring entangled dynamics to simulations of polymer melts}, journal = {J. Comput. Chem.}, volume = {42}, number = {1}, pages = {6--18}, year = {2021}, url = {https://doi.org/10.1002/jcc.26428}, doi = {10.1002/JCC.26428}, timestamp = {Fri, 14 May 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/WuK0MM21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/XiZWYZ21, author = {Jinyang Xi and Liangliang Zheng and Shenghao Wang and Jiong Yang and Wenqing Zhang}, title = {Temperature-dependent structural fluctuation and its effect on the electronic structure and charge transport in hybrid perovskite CH3NH3PbI3}, journal = {J. Comput. Chem.}, volume = {42}, number = {31}, pages = {2213--2220}, year = {2021}, url = {https://doi.org/10.1002/jcc.26750}, doi = {10.1002/JCC.26750}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/XiZWYZ21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/YuanFHSZW21, author = {Yongna Yuan and Shaowei Fu and Dongxu Huo and Wei Su and Ruisheng Zhang and Jiaxuan Wei}, title = {Multipolar electrostatics for hairpin and pseudoknots in {RNA:} Improving the accuracy of force field potential energy function}, journal = {J. Comput. Chem.}, volume = {42}, number = {11}, pages = {771--786}, year = {2021}, url = {https://doi.org/10.1002/jcc.26497}, doi = {10.1002/JCC.26497}, timestamp = {Tue, 26 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/YuanFHSZW21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/YuanYZTGLZ21, author = {Fang Yuan and Zhifang Yang and Xiaoying Zhang and Cuiyan Tong and Godefroid Gahungu and Wenliang Li and Jingping Zhang}, title = {Judicious design functionalized 3D-COF to enhance {CO2} adsorption and separation}, journal = {J. Comput. Chem.}, volume = {42}, number = {13}, pages = {888--896}, year = {2021}, url = {https://doi.org/10.1002/jcc.26510}, doi = {10.1002/JCC.26510}, timestamp = {Sun, 16 May 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/YuanYZTGLZ21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ZahnHHS21, author = {Sarah L. V. Zahn and Ole Hammerich and Poul Erik Hansen and Stephan P. A. Sauer}, title = {The best density functional theory functional for the prediction of 1H and 13C chemical shifts of protonated alkylpyrroles}, journal = {J. Comput. Chem.}, volume = {42}, number = {18}, pages = {1248--1262}, year = {2021}, url = {https://doi.org/10.1002/jcc.26540}, doi = {10.1002/JCC.26540}, timestamp = {Tue, 15 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ZahnHHS21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ZhangG21, author = {Jidong Zhang and Wei Guo}, title = {The role of electric field on decomposition of {CL-20/HMX} cocrystal: {A} reactive molecular dynamics study}, journal = {J. Comput. Chem.}, volume = {42}, number = {31}, pages = {2202--2212}, year = {2021}, url = {https://doi.org/10.1002/jcc.26748}, doi = {10.1002/JCC.26748}, timestamp = {Wed, 15 Dec 2021 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/ZhangG21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ZhangK21, author = {Xiaokun Zhang and James T. Kindt}, title = {Free energy of micellization of dodecyl phosphocholine {(DPC)} from molecular simulation: Hybrid {PEACH-BAR} method}, journal = {J. Comput. Chem.}, volume = {42}, number = {31}, pages = {2221--2232}, year = {2021}, url = {https://doi.org/10.1002/jcc.26751}, doi = {10.1002/JCC.26751}, timestamp = {Wed, 15 Dec 2021 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcc/ZhangK21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ZhangMHML21, author = {Na Zhang and Jinhui Mi and Suhong Huo and Lingpeng Meng and Xiaoyan Li}, title = {Computational prediction on the catalytic activity of heterobimetallic complex featuring M{\unicode{63743}}M{\unicode{714}} triple bond in acetylene cyclotrimerization: Mechanistic study}, journal = {J. Comput. Chem.}, volume = {42}, number = {7}, pages = {484--491}, year = {2021}, url = {https://doi.org/10.1002/jcc.26471}, doi = {10.1002/JCC.26471}, timestamp = {Tue, 01 Jun 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ZhangMHML21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcc/ZhangZGYLLZWZ21, author = {Lei Zhang and Qin Zhu and Liuzhou Gao and Linlin Yang and Wei Li and Shuhua Li and Jun Zhu and Wei Wang and Guixiang Zeng}, title = {Rational design of the nickel-borane complex for efficient hydrogenation of styrene}, journal = {J. Comput. Chem.}, volume = {42}, number = {8}, pages = {545--551}, year = {2021}, url = {https://doi.org/10.1002/jcc.26480}, doi = {10.1002/JCC.26480}, timestamp = {Sat, 31 Jul 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcc/ZhangZGYLLZWZ21.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
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.