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Journal of Computational Chemistry|June 15, 2012
Electronic structure and thermodynamics of V2O3 polymorphsC Wessel, C Reimann, A Müller, et al.Journal of Computational Chemistry|June 26, 2012
Efficient compression of molecular dynamics trajectory filesPatrick Marais, Julian Kenwood, Keegan Carruthers Smith, et al.Journal of Computational Chemistry|April 14, 2021
Free energy change estimation: The Divide and Conquer MBAR methodXiangyu Jia, Hu Ge, Ye MeiJournal of Computational Chemistry|April 14, 2021
Comparative first principles-based molecular dynamics study of catalytic mechanism and reaction energetics of water oxidation reaction on 2D-surfaceAdyasa Priyadarsini, Bhabani S MallikJournal of Computational Chemistry|April 14, 2021
Quadruple chemical bonding in the diatomic anions TcN- , RuC- , RhB- , and PdBeDemeter TzeliJournal of Computational Chemistry|August 24, 2012
A QTAIM-based energy partitioning for understanding the physical origin of conformational preferences: application to the Z effect in O=C-X-R and related unitsDavid Ferro-Costas, Nicolás Otero, Ana M Graña, et al.Journal of Computational Chemistry|October 20, 2012
Molecular rectification in triangularly shaped graphene nanoribbonsHongmei Liu, Hongbo Wang, Jianwei Zhao, et al.Journal of Computational Chemistry|June 19, 2012
A hierarchical algorithm for fast Debye summation with applications to small angle scatteringNail A Gumerov, Konstantin Berlin, David Fushman, et al.Journal of Computational Chemistry|May 13, 2023
BinderSpace: A package for sequence space analyses for datasets of affinity-selected oligonucleotides and peptide-based moleculesPayam Kelich, Huanhuan Zhao, Jose R Orona, et al.Journal of Computational Chemistry|May 13, 2023
IGMPlot: A program to identify, characterize, and quantify molecular interactionsC Lefebvre, J Klein, H Khartabil, et al.Pageof 593