共 50 条
- [22] Infrared Spectroscopy and Hydrogen-Bond Dynamics of Liquid Water from Centroid Molecular Dynamics with an Ab Initio-Based Force Field JOURNAL OF PHYSICAL CHEMISTRY B, 2009, 113 (39): : 13118 - 13130
- [24] Two-level parallelization of Ehrenfest force calculations in ab initio molecular dynamics simulation CLUSTER COMPUTING-THE JOURNAL OF NETWORKS SOFTWARE TOOLS AND APPLICATIONS, 2012, 15 (03): : 255 - 263
- [25] Two-level parallelization of Ehrenfest force calculations in ab initio molecular dynamics simulation Cluster Computing, 2012, 15 : 255 - 263
- [26] Constructing ab initio force fields for molecular dynamics simulations JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (12): : 4739 - 4755
- [28] Force field and assignment of the vibrational spectra of phenanthrene - an ab initio study JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2000, 496 : 107 - 119
- [29] Ab initio and force field molecular dynamics study of bulk organophosphorus and organochlorine liquid structures JOURNAL OF CHEMICAL PHYSICS, 2021, 154 (08):