Open AccessThe Algorithm of Chemical Species Analysis for Ab Intio Molecular Dynamics Simulations and Its Application
Author(s) -
Zhiyu Han,
Yugai Huang,
Xiaoqiang Xie,
Ying Mei,
Bohong Gu
Publication year - 2019
Publication title -
computers, materials and continua/computers, materials and continua (print)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.788
H-Index - 40
eISSN - 1546-2226
pISSN - 1546-2218
DOI - 10.32604/cmc.2019.02181
Subject(s) - protonation , chemical species , molecular dynamics , algorithm , ab initio , trajectory , computational chemistry , chemical bond , computer science , graph , chemistry , biological system , physics , theoretical computer science , biology , quantum mechanics , ion , organic chemistry