共 50 条
- [1] Multiple-timestep integration methods for ab initio molecular dynamics ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, 248
- [2] Ab initio methods in graphene modeling ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2010, 239
- [4] Ab initio molecular modeling in the study of drug metabolism European Journal of Drug Metabolism and Pharmacokinetics, 1997, 22 : 283 - 289
- [8] Modeling of reactive oxygen species using ab initio methods ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 254
- [9] Ab Initio Molecular Dynamics with Dual Basis Set Methods JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114 (43): : 11853 - 11860