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Journal of Computational Chemistry|February 27, 2015
Toward the complete range separation of non-hybrid exchange-correlation functionalBun Chan, Jong-Won Song, Yukio Kawashima, et al.Journal of Computational Chemistry|March 12, 2015
Probing the reactivity of microhydrated α-nucleophile in the anionic gas-phase S(N)2 reactionWen-Yang Zhao, Jie Yu, Si-Jia Ren, et al.Journal of Computational Chemistry|July 21, 2020
High-performance transformation of protein structure representation from internal to Cartesian coordinatesMahsa Bayati, Miriam Leeser, Jaydeep P BardhanJournal of Computational Chemistry|June 26, 2014
Dimetallic sulfide endohedral metallofullerene Sc2S@C76: density functional theory characterizationPei Zhao, Tao Yang, Yi-Jun Guo, et al.Journal of Computational Chemistry|July 3, 2014
Exploring chemical reactivity of complex systems with path-based coordinates: role of the distance metricKirill Zinovjev, Iñaki TuñónJournal of Computational Chemistry|July 28, 2012
Natural bond orbital analysis: a critical overview of relationships to alternative bonding perspectivesFrank WeinholdJournal of Computational Chemistry|July 12, 2012
Evaluating nonpolarizable nucleic acid force fields: a systematic comparison of the nucleobases hydration free energies and chloroform-to-water partition coefficientsMaarten G Wolf, Gerrit GroenhofJournal of Computational Chemistry|March 18, 2015
Bonding charge density from atomic perturbationsYi Wang, William Yi Wang, Long-Qing Chen, et al.Journal of Computational Chemistry|July 25, 2012
Probing the electronic structure, chemical bonding, and excitation spectra of [CuE](+/0/-) (E = 14 group element) diatomics employing DFT and ab initio methodsAthanassios C Tsipis, Dimitrios N GkarmpounisJournal of Computational Chemistry|May 16, 2023
Fragments-in-fragments method for efficient and reliable estimates of individual hydrogen bond energies in large molecular clustersMini Bharati Ahirwar, Milind M DeshmukhPageof 598