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journals/jcc/Carreon-Gonzalez22 share record
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Mirzam Carreon-Gonzalez , Leonardo Muñoz-Rugeles , Annik Vivier Bunge , Juan Raúl Alvarez-Idaboy : Chemical repair of damaged leucine and tryptophane by thiophenols at close to diffusion-controlled rates: Mechanisms and kinetics. J. Comput. Chem. 43 (8 ) : 556-567 (2022 )share record
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Jhonatas R. Carvalho , Luciano N. Vidal : Calculation of absolute Raman scattering cross-sections using vibrational self-consistent field/vibrational configuration interaction wave functions. J. Comput. Chem. 43 (22 ) : 1484-1494 (2022 )share record
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Ctirad Cervinka : Tuning the quasi-harmonic treatment of crystalline ionic liquids within the density functional theory. J. Comput. Chem. 43 (7 ) : 448-456 (2022 )share record
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Bun Chan , Amir Karton : Assessment of DLPNO-CCSD(T)-F12 and its use for the formulation of the low-cost and reliable L-W1X composite method. J. Comput. Chem. 43 (21 ) : 1394-1402 (2022 )export record
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journals/jcc/ChoudharyMDBKS22 share record
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VineetKumar Choudhary , Kanika Mandhan , Dibyajit Dash , Sachin Bhardwaj , Meena Kumari , Neeraj Sharma : Density functional theory studies on molecular geometry, spectroscopy, HOMO-LUMO and reactivity descriptors of titanium(IV) and oxidozirconium(IV) complexes of phenylacetohydroxamic acid. J. Comput. Chem. 43 (31 ) : 2060-2071 (2022 )export record
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journals/jcc/CocicPPCKE22 share record
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Dusan Cocic , Biljana Petrovic , Ralph Puchta , Marta Chrzanowska , Anna Katafias , Rudi van Eldik : Investigation of water substitution at RuII complexes by conceptual density function theory approach. J. Comput. Chem. 43 (17 ) : 1161-1175 (2022 )share record
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Simone Conti , Victor Ovchinnikov , Martin Karplus : ppdx: Automated modeling of protein-protein interaction descriptors for use with machine learning. J. Comput. Chem. 43 (25 ) : 1747-1757 (2022 )share record
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Hector H. Corzo , Ali Abou Taka , Aurora Pribram-Jones , Hrant P. Hratchian : Using projection operators with maximum overlap methods to simplify challenging self-consistent field optimization. J. Comput. Chem. 43 (6 ) : 382-390 (2022 )share record
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Felipe Curtolo , Guilherme Menegon Arantes : Molecular properties and tautomeric equilibria of isolated flavins. J. Comput. Chem. 43 (23 ) : 1561-1572 (2022 )share record
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Duy-Khoi Dang , Leighton Wilson , Paul M. Zimmerman : The numerical evaluation of Slater integrals on graphics processing units. J. Comput. Chem. 43 (25 ) : 1680-1689 (2022 )share record
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Joyce K. Daré , Matheus P. Freitas : Is conformation relevant for QSAR purposes? 2D Chemical representation in a 3D-QSAR perspective. J. Comput. Chem. 43 (13 ) : 917-922 (2022 )share record
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Prasenjit Das , Pratim Kumar Chattaraj : CSiGaAl2-/0 and CGeGaAl2-/0 having planar tetracoordinate carbon atoms in their global minimum energy structures. J. Comput. Chem. 43 (13 ) : 894-905 (2022 )share record
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Attila Á. Dékány , Gábor Czakó : Benchmark ab initio proton affinity and gas-phase basicity of α-alanine based on coupled-cluster theory and statistical mechanics. J. Comput. Chem. 43 (1 ) : 19-28 (2022 )share record
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Kavita Devi , Sai Manoj N. V. T. Gorantla , Kartik Chandra Mondal : EDA-NOCV analysis of carbene-borylene bonded dinitrogen complexes for deeper bonding insight: A fair comparison with a metal-dinitrogen system. J. Comput. Chem. 43 (11 ) : 757-777 (2022 )share record
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Jing Dong , Lichao Peng , Xiaohui Yang , Zelin Zhang , Puyu Zhang : XGBoost-based intelligence yield prediction and reaction factors analysis of amination reaction. J. Comput. Chem. 43 (4 ) : 289-302 (2022 )share record
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Vasilii Dubrovin , Stanislav M. Avdoshenko : Conformational preferences of endohedral metallofullerenes on Ag, Au, and MgO surfaces: Theoretical studies. J. Comput. Chem. 43 (24 ) : 1614-1620 (2022 )share record
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Derya Düzenli , Isik Onal , Ilker Tezsevin : Investigation of glucose electrooxidation mechanism over N-modified metal-doped graphene electrode by density functional theory approach. J. Comput. Chem. 43 (26 ) : 1793-1801 (2022 )share record
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Mohmmad Faizan , Ravinder Pawar : Boron based intramolecular heterocyclic frustrated Lewis pairs as organocatalysts for CO2 adsorption and activation. J. Comput. Chem. 43 (22 ) : 1474-1483 (2022 )share record
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Dmitri G. Fedorov : Polarization energies in the fragment molecular orbital method. J. Comput. Chem. 43 (16 ) : 1094-1103 (2022 )export record
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journals/jcc/FernandezND22 share record
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Israel Fernández , Anurag Noonikara-Poyil , H. V. Rasika Dias : Bonding situation in isolable silver(I) carbonyl complexes of the Scorpionates. J. Comput. Chem. 43 (11 ) : 796-803 (2022 )export record
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journals/jcc/FreindorfDK22 share record
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Marek Freindorf , Alexis Antoinette Ann Delgado , Elfi Kraka : CO bonding in hexa- and pentacoordinate carboxy-neuroglobin: A quantum mechanics/molecular mechanics and local vibrational mode study. J. Comput. Chem. 43 (25 ) : 1725-1746 (2022 )export record
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journals/jcc/FukalBPJZSS22 share record
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Jirí Fukal , Milos Budesínský , Ondrej Páv , Petr Jurecka , Marie Zgarbová , Jakub Sebera , Vladimír Sychrovský : The Ad-MD method to calculate NMR shift including effects due to conformational dynamics: The 31P NMR shift in DNA. J. Comput. Chem. 43 (2 ) : 132-143 (2022 )export record
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journals/jcc/GallegosCP22 share record
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Miguel Gallegos , Aurora Costales , Ángel Martín Pendás : A real space picture of the role of steric effects in SN2 reactions. J. Comput. Chem. 43 (11 ) : 785-795 (2022 )export record
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journals/jcc/GallmetzerH22 share record
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Hans Georg Gallmetzer , Thomas S. Hofer : Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds II: Optimized link bond parameters for density functional tight binding approaches. J. Comput. Chem. 43 (11 ) : 746-756 (2022 )export record
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journals/jcc/GehlhaarLCLOR22 share record
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Daniel K. Gehlhaar , Brock A. Luty , Philip P. Cheung , Andy H. Litman , Robert M. Owen , Peter W. Rose : The Pfizer Crystal Structure Database: An essential tool for structure-based design at Pfizer. J. Comput. Chem. 43 (15 ) : 1053-1062 (2022 )export record
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journals/jcc/GeigerSDSB22 share record
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Julian Geiger , Volker Settels , Peter Deglmann , Ansgar Schäfer , Maike Bergeler : Automated input structure generation for single-ended reaction path optimizations. J. Comput. Chem. 43 (24 ) : 1662-1674 (2022 )share record
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Ioanna Gkogka , Nicholas M. Glykos : Folding molecular dynamics simulation of T-peptide, a HIV viral entry inhibitor: Structure, dynamics, and comparison with the experimental data. J. Comput. Chem. 43 (14 ) : 942-952 (2022 )export record
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journals/jcc/GomezNLWRG22 share record
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Yessica Gómez , Andrew M. Natale , James Lincoff , Charles W. Wolgemuth , John M. Rosenberg , Michael Grabe : Taking the Monte-Carlo gamble: How not to buckle under the pressure! J. Comput. Chem. 43 (6 ) : 431-434 (2022 )export record
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journals/jcc/GoncalvesKOHH22 share record
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Yan M. H. Gonçalves , Sadra Kashefolgheta , Marina P. Oliveira , Philippe H. Hünenberger , Bruno A. C. Horta : Simultaneous parametrization of torsional and third-neighbor interaction terms in force-field development: The LLS-SC algorithm. J. Comput. Chem. 43 (9 ) : 644-653 (2022 )share record
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Sai Manoj N. V. T. Gorantla , Kartik Chandra Mondal : Uncovering the hidden reactivity of benzyne/aryne precursors utilized under milder condition: Bonding and stability studies by EDA-NOCV analyses. J. Comput. Chem. 43 (23 ) : 1543-1560 (2022 )