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Journal of Computational Chemistry|January 18, 2014
Conductor-like screening model for relaxed excited states: Implementation in the semiempirical method MSINDOKatharina Krause, Thomas BredowJournal of Computational Chemistry|May 17, 2014
Efficient parameterization of torsional terms for force fieldsSteven K Burger, Paul W Ayers, Jeremy SchofieldJournal of Computational Chemistry|January 10, 2014
Algorithms for computer detection of symmetry elements in molecular systemsOtávio Beruski, Luciano N VidalJournal of Computational Chemistry|January 10, 2014
Characterization of the potential energy surfaces of two small but challenging noncovalent dimers: (P2 )2 and (PCCP)2Eric Van Dornshuld, Gregory S TschumperJournal of Computational Chemistry|October 6, 2012
Reaction energetics on long-range corrected density functional theory: Diels-Alder reactionsRaman K Singh, Takao TsunedaJournal of Computational Chemistry|March 1, 2023
EPISOL: A software package with expanded functions to perform 3D-RISM calculations for the solvation of chemical and biological moleculesSiqin Cao, Michael L Kalin, Xuhui HuangJournal of Computational Chemistry|August 8, 2022
Nonlinear optical properties DFT calculations of polyacethylene and copolymers models substituted with aldimines chromophores as side chainsFatima-Zohra Benchehaima, Michael Springborg, Majda Sekkal RahalJournal of Computational Chemistry|February 17, 2023
Long-time scale simulations of virus-like particles from three human-norovirus strainsAgnieszka G Lipska, Adam K Sieradzan, Cezary Czaplewski, et al.Journal of Computational Chemistry|May 5, 2021
On the use of multiple-time-step algorithms to save computing effort in molecular dynamics simulations of proteinsMaria Pechlaner, Chris Oostenbrink, Wilfred F van GunsterenJournal of Computational Chemistry|May 14, 2021
Local current analysis on defective zigzag graphene nanoribbons devices for biosensor material applicationsJingjing Shao, Beate Paulus, Jean Christophe TremblayPageof 593