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Journal of Computational Chemistry|August 19, 2006
Software news and updates. Carma: a molecular dynamics analysis programNicholas M GlykosJournal of Computational Chemistry|July 11, 2006
Proton affinities of maingroup-element hydrides and noble gases: trends across the periodic table, structural effects, and DFT validationMarcel Swart, Ernst Rösler, F Matthias BickelhauptJournal of Computational Chemistry|July 11, 2006
A Kirkwood-Buff derived force field for amidesMyungshim Kang, Paul E SmithJournal of Computational Chemistry|July 14, 2006
Molecular dynamics simulations of liquid methanol and methanol-water mixtures with polarizable modelsHaibo Yu, Daan P Geerke, Haiyan Liu, et al.Journal of Computational Chemistry|June 5, 2020
PyCDFT: A Python package for constrained density functional theoryHe Ma, Wennie Wang, Siyoung Kim, et al.Journal of Computational Chemistry|May 26, 2020
Alchemical free energy calculations via metadynamics: Application to the theophylline-RNA aptamer complexYoshiaki Tanida, Azuma MatsuuraJournal of Computational Chemistry|June 3, 2020
All-electron scalar relativistic basis sets for the elements Rb-XeJulian D Rolfes, Frank Neese, Dimitrios A PantazisJournal of Computational Chemistry|June 6, 2020
Transport of hydrated nitrate and nitrite ions through graphene nanopores in aqueous mediumSushma Yadav, Amalendu ChandraJournal of Computational Chemistry|September 3, 2021
The role of electric field on decomposition of CL-20/HMX cocrystal: A reactive molecular dynamics studyJidong Zhang, Wei GuoJournal of Computational Chemistry|May 27, 2015
The origins of the directionality of noncovalent intermolecular interactionsChangwei Wang, Liangyu Guan, David Danovich, et al.Pageof 598