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Journal of Computational Chemistry|April 25, 2014
The READY program: Building a global potential energy surface and reactive dynamic simulations for the hydrogen combustionCésar Mogo, João BrandãoJournal of Computational Chemistry|October 21, 2014
Why it is sometimes difficult to determine the accurate position of a hydrogen atom by the semiexperimental method: structure of molecules containing the OH or the CH3 groupNatalja Vogt, Jean Demaison, Jürgen Vogt, et al.Journal of Computational Chemistry|July 9, 2015
The Cu2O2 torture track for a real-life system: [Cu2(btmgp)2O2](2+) oxo and peroxo species in density functional calculationsMartin Rohrmüller, Alexander Hoffmann, Christian Thierfelder, et al.Journal of Computational Chemistry|November 20, 2015
The barrier to the methyl rotation in Cis-2-butene and its isomerization energy to Trans-2-butene, revisitedChérif F Matta, SeyedAbdolreza Sadjadi, Dale A Braden, et al.Journal of Computational Chemistry|December 6, 2012
Comment on "Extending Hirshfeld-I to bulk and periodic materials"Thomas A ManzJournal of Computational Chemistry|July 9, 2026
Unraveling the Mechanism of Drug Binding to SARS-CoV-2 RNA Pseudoknot With Thermodynamics-Driven Machine LearningMariia Ivonina, Jakub RydzewskiJournal of Computational Chemistry|July 13, 2026
Exactly Factorized Molecular Kohn-Sham Density Functional TheoryLucien Dupuy, Benjamin Lasorne, Emmanuel FromagerJournal of Computational Chemistry|October 17, 2019
B, N-co-doped graphene-supported Ir and Pt clusters for methane activation and C─C coupling: A density functional theory studyJemal Yimer Damte, Zhan-Jun Zhu, Pin-Jun Lin, et al.Journal of Computational Chemistry|February 20, 2015
Bonding and singlet-triplet gap of silicon trimer: effects of protonation and attachment of alkali metal cationsNguyen Minh Tam, Tran Dieu Hang, Hung Tan Pham, et al.Journal of Computational Chemistry|July 2, 2015
Structure and stability of noble gas bound EX3+ compounds (E = C, Ge, Sn, Pb; X = H, F, Cl, Br)Sudip Pan, Diego Moreno, Sreyan Ghosh, et al.Pageof 598