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 J. Oppenheim,
Hao Yang,
Tingting Zhou,
Sergey V. Zybin,
Mohamed R. M. Rizk,
William A. Goddard
Publication year - 2019
Publication title -
the 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 , electrostatics , chemistry , potential energy , valence (chemistry) , quantum , london dispersion force , force field (fiction) , atomic charge , chemical physics , computational chemistry , molecular physics , atomic physics , physics , molecule , quantum mechanics , organic chemistry
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