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Journal of Computational Chemistry|December 14, 2020
CATKINAS: A large-scale catalytic microkinetic analysis software for mechanism auto-analysis and catalyst screeningJianfu Chen, Menglei Jia, Peijun Hu, et al.Journal of Computational Chemistry|October 30, 2020
Refined metadynamics through canonical sampling using time-invariant bias potential: A study of polyalcohol dehydration in hot acidic solutionsTomomi Kondo, Takehiko Sasaki, Sergi Ruiz-Barragan, et al.Journal of Computational Chemistry|December 10, 2020
Accelerating atomistic simulations of proteins using multiscale enhanced sampling with independent temperingXiaorong Liu, Xiping Gong, Jianhan ChenJournal of Computational Chemistry|December 6, 2020
Argentophillic interactions in argentum chalcogenides: First principles calculations and topological analysis of electron densityRobert A Evarestov, Andrej I Panin, Yuri S TverjanovichJournal of Computational Chemistry|September 8, 2022
Simulation of ligand dissociation kinetics from the protein kinase PYK2Justin Spiriti, Frank Noé, Chung F WongJournal of Computational Chemistry|September 27, 2022
Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulationMatthew J Burn, Paul L A PopelierJournal of Computational Chemistry|March 22, 2021
Efficient mesh refinement for the Poisson-Boltzmann equation with boundary elementsVicente Ramm, Jehanzeb H Chaudhry, Christopher D CooperJournal of Computational Chemistry|November 9, 2021
FSATOOL 2.0: An integrated molecular dynamics simulation and trajectory data analysis programZirui Shu, Mincong Wu, Jun Liao, et al.Journal of Computational Chemistry|March 13, 2021
Judicious design functionalized 3D-COF to enhance CO2 adsorption and separationFang Yuan, Zhifang Yang, Xiaoying Zhang, et al.Journal of Computational Chemistry|March 15, 2021
Developing a variation of 3D-QSAR/MD method in drug designHamed Haghshenas, Bita Kaviani, Monireh Firouzeh, et al.Pageof 593