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Journal of Computational Chemistry|December 15, 2018
Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximationXin Wu, Pavlo O Dral, Axel Koslowski, et al.Journal of Computational Chemistry|December 15, 2018
DiTe2: Calculating the diffusion tensor for flexible moleculesJonathan Campeggio, Antonino Polimeno, Mirco ZerbettoJournal of Computational Chemistry|December 20, 2018
Efficient implementation of periodic boundary conditions in Monte Carlo simulationDzmitry V Shakhno, Aleh V Shakhno, Eugene PaulechkaJournal of Computational Chemistry|December 20, 2018
Benchmark study of popular density functionals for calculating binding energies of three-center two-electron bondsCheng-Xing Cui, Dongdong Xu, Bo-Wen Ding, et al.Journal of Computational Chemistry|December 30, 2018
An ab initio-based global potential energy surface for the SH3 system and full-dimensional state-to-state quantum dynamics study for the H2 + HS → H2 S + H reactionXin Xu, Jun Chen, Shu Liu, et al.Journal of Computational Chemistry|November 22, 2019
Membrane lipids are both the substrates and a mechanistically responsive environment of TMEM16 scramblase proteinsGeorge Khelashvili, Xiaolu Cheng, Maria E Falzone, et al.Journal of Computational Chemistry|November 20, 2019
PyRETIS 2: An improbability drive for rare eventsEnrico Riccardi, Anders Lervik, Sander Roet, et al.Journal of Computational Chemistry|November 20, 2019
Functional and Basis Set Dependence for Time-Dependent Density Functional Theory Trajectory Surface Hopping Molecular Dynamics: Cis-Azobenzene PhotoisomerizationLinfeng Ye, Chao Xu, Feng Long Gu, et al.Journal of Computational Chemistry|November 20, 2019
Simulating ion channel activation mechanisms using swarms of trajectoriesBogdan Lev, Toby W AllenJournal of Computational Chemistry|November 29, 2019
Investigating Protein-Protein Allosteric Network using Current-Flow SchemeWesley M Botello-Smith, Yun LuoPageof 593