Open AccessDevelopment of a novel ReaxFF reactive potential for organochloride molecules
Author(s) -
Matthieu Wolf,
Didier Bégué,
Germain Salvato Vallverdu
Publication year - 2022
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 - 10.1063/5.0120831
Subject(s) - reaxff , chemistry , dihedral angle , computational chemistry , force field (fiction) , chlorobenzene , molecular dynamics , density functional theory , aqueous solution , radical , molecule , organic chemistry , physics , quantum mechanics , hydrogen bond , interatomic potential , catalysis
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom