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Jean-Marc Crowet , Sébastien Buchoux , Nicolas Belloy , Catherine Sarazin , Laurence Lins , Manuel Dauchez : LIMONADA: A database dedicated to the simulation of biological membranes. J. Comput. Chem. 42 (14 ) : 1028-1033 (2021 )export record
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Sebastián Adolfo Cuesta , Luis Rincón , Fernando Javier Torres , Vladimir Rodriguez , José Ramón Mora : A computational study of the reaction mechanism involved in the fast cleavage of an unconstrained amide bond assisted by an amine intramolecular nucleophilic attack. J. Comput. Chem. 42 (12 ) : 818-826 (2021 )export record
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journals/jcc/DeFeverMDCM21 share record
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Ryan S. DeFever , Ray A. Matsumoto , Alexander W. Dowling , Peter T. Cummings , Edward J. Maginn : MoSDeF Cassandra: A complete Python interface for the Cassandra Monte Carlo software. J. Comput. Chem. 42 (18 ) : 1321-1331 (2021 )export record
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journals/jcc/Dias-da-SilvaCC21 share record
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Gabriela Dias-da-Silva , Rodrigo L. O. R. Cunha , Mauricio D. Coutinho-Neto : Equilibrium between tri- and tetra-coordinate chalcogenuranes is critical for cysteine protease inhibition. J. Comput. Chem. 42 (17 ) : 1225-1235 (2021 )share record
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Hideo Doi , Kazuaki Z. Takahashi , Takeshi Aoyagi : Searching for local order parameters to classify water structures at triple points. J. Comput. Chem. 42 (24 ) : 1720-1727 (2021 )share record
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Hieu C. Dong , Thi H. Ho , Thu M. Nguyen , Yoshiyuki Kawazoe , Hung M. Le : Dissociation of hydrogen peroxide in water and methanol through a biased molecular dynamics investigation. J. Comput. Chem. 42 (19 ) : 1344-1353 (2021 )export record
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Nazanin Donyapour , Matthew J. Hirn , Alex Dickson : ClassicalGSG: Prediction of logP using classical molecular force fields and geometric scattering for graphs. J. Comput. Chem. 42 (14 ) : 1006-1017 (2021 )export record
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Maksym Druchok , Dzvenymyra Yarish , Oleksandr Gurbych , Mykola Maksymenko : Toward efficient generation, correction, and properties control of unique drug-like structures. J. Comput. Chem. 42 (11 ) : 746-760 (2021 )share record
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Moumita Dutta , Hemant Kumar Srivastava , Akshai Kumar : Rational design of pincer-nickel complexes for catalytic cyanomethylation of benzaldehyde: A systematic DFT study. J. Comput. Chem. 42 (24 ) : 1728-1735 (2021 )share record
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Shuichi Ebisawa , Takuro Tsutsumi , Tetsuya Taketsugu : Cover Image. J. Comput. Chem. 42 (1 ) : i (2021 )export record
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Shuichi Ebisawa , Takuro Tsutsumi , Tetsuya Taketsugu : Geometric analysis of anharmonic downward distortion following paths. J. Comput. Chem. 42 (1 ) : 27-39 (2021 )export record
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Faiyaz Md. Efaz , Shafiqul Islam , Shafi Ahmad Talukder , Shaila Akter , Md. Zakaria Tashrif , Md. Ackas Ali , Md. Abu Sufian , Md. Rimon Parves , Md. Jahirul Islam , Mohammad A. Halim : Repurposing fusion inhibitor peptide against SARS-CoV-2. J. Comput. Chem. 42 (32 ) : 2283-2293 (2021 )share record
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Mohammadreza Eidi , Mohsen Vafaee , Hamed Koochaki Kelardeh , Alexandra Landsman : High-order harmonic generation by static coherent states method in single-electron atomic and molecular systems. J. Comput. Chem. 42 (18 ) : 1312-1320 (2021 )export record
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Robert A. Evarestov , Andrej I. Panin , Yuri S. Tverjanovich : Argentophillic interactions in argentum chalcogenides: First principles calculations and topological analysis of electron density. J. Comput. Chem. 42 (4 ) : 242-247 (2021 )share record
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Milica Feldt , Alex Brown : Assessment of local coupled cluster methods for excited states of BODIPY/Aza-BODIPY families. J. Comput. Chem. 42 (3 ) : 144-155 (2021 )export record
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Florian Flachsenberg , Matthias Rarey : LSLOpt: An open-source implementation of the step-length controlled LSL-BFGS algorithm. J. Comput. Chem. 42 (15 ) : 1095-1100 (2021 )share record
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Nicolas Frazee , Blake Mertz : Intramolecular interactions play key role in stabilization of pHLIP at acidic conditions. J. Comput. Chem. 42 (25 ) : 1809-1816 (2021 )export record
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Toshikazu Fujimori , Masato Kobayashi , Tetsuya Taketsugu : Energy-based automatic determination of buffer region in the divide-and-conquer second-order Møller-Plesset perturbation theory. J. Comput. Chem. 42 (9 ) : 620-629 (2021 )export record
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Kazushi Fujimoto , Tetsuro Nagai , Tsuyoshi Yamaguchi : Momentum removal to obtain the position-dependent diffusion constant in constrained molecular dynamics simulation. J. Comput. Chem. 42 (30 ) : 2136-2144 (2021 )export record
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Ananya Gangopadhyay , Simon Winberg , Kevin J. Naidoo : Anisotropic numerical potentials for coarse-grained modeling from high-speed multidimensional lookup table and interpolation algorithms. J. Comput. Chem. 42 (10 ) : 666-675 (2021 )export record
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journals/jcc/Garcia-RatesBN21 share record
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Miquel Garcia-Ratés , Ute Becker , Frank Neese : Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory. J. Comput. Chem. 42 (27 ) : 1959-1973 (2021 )share record
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Victor García , David Zorrilla , Manuel Fernández , Jesús Sánchez-Márquez : Property-oriented basis sets for computation of atomization energies. J. Comput. Chem. 42 (30 ) : 2154-2162 (2021 )share record
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Hugo Geindre , Abdul-Rahman Allouche , Daniel Peláez : Non long-range corrected density functionals incorrectly describe the intensity of the CH stretching band in polycyclic aromatic hydrocarbons. J. Comput. Chem. 42 (14 ) : 1018-1027 (2021 )share record
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Rebecca L. M. Gieseking : A new release of MOPAC incorporating the INDO/S semiempirical model with CI excited states. J. Comput. Chem. 42 (5 ) : 365-378 (2021 )share record
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Tatiana Gomez , Patricio Fuentealba , Andrés Robles-Navarro , Carlos Cárdenas : Links among the Fukui potential, the alchemical hardness and the local hardness of an atom in a molecule. J. Comput. Chem. 42 (23 ) : 1681-1688 (2021 )export record
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Sai Manoj N. V. T. Gorantla , Pattiyil Parameswaran , Kartik Chandra Mondal : Cover Image. J. Comput. Chem. 42 (16 ) (2021 )export record
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Sai Manoj N. V. T. Gorantla , Pattiyil Parameswaran , Kartik Chandra Mondal : Stabilization of group 14 elements E = C, Si, Ge by hetero-bileptic ligands cAAC, MCOn with push-pull mechanism. J. Comput. Chem. 42 (16 ) : 1159-1177 (2021 )share record
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Nohad Gresh , David Perahia : 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. J. Comput. Chem. 42 (20 ) : 1430-1446 (2021 )share record
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Shaojun Gui , Ling Jiang , Zhi-Feng Liu : Evolution of the linker in microhydrated hydrogen dinitrate anions: From H+ to H5O2+. J. Comput. Chem. 42 (21 ) : 1514-1525 (2021 )export record
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Hamed Haghshenas , Bita Kaviani , Monireh Firouzeh , Hossein Tavakol : Developing a variation of 3D-QSAR/MD method in drug design. J. Comput. Chem. 42 (13 ) : 917-929 (2021 )