Open AccessAccurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems
Author(s) -
Saber Naserifar,
Julius Oppenheim,
Hao Yang,
Tingting Zhou,
Sergey V. Zybin,
Mohamed R. M. Rizk,
William A. Goddard
Publication year - 2019
Publication title -
journal of chemical physics online/the journal of chemical physics/journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.5113811
Subject(s) - van der waals force , polarizability , molecular dynamics , dipole , chemistry , electrostatics , potential energy , valence (chemistry) , quantum , london dispersion force , atomic charge , density functional theory , chemical physics , computational chemistry , molecular physics , atomic physics , physics , molecule , quantum mechanics , organic chemistry