Computer simulation of trifluoromethane properties with ab initio force field.
作者： Yi-Hsing Chung , Arvin Huang-Te Li , Sheng D. Chao
DOI: 10.1002/JCC.21823
关键词: Basis set 、 Ab initio 、 Extrapolation 、 Molecular physics 、 Chemistry 、 Molecular dynamics 、 Excitation 、 Force field (chemistry) 、 Physical chemistry 、 Coupled cluster 、 Radial distribution function
摘要: … force field for molecular simulations. We performed molecular dynamics simulations using the constructed ab initio force field and compared the simulation results with … initio force field …
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