Open AccessCoupling of temperature with pressure induced initial decomposition mechanisms of two molecular crystals: An ab initio molecular dynamics study
Author(s) -
Qiong Wu,
Dong Xiang,
Guolin Xiong,
Weihua Zhu,
Heming Xiao
Publication year - 2016
Publication title -
journal of chemical sciences
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.32
H-Index - 52
eISSN - 0973-7103
pISSN - 0253-4134
DOI - 10.1007/s12039-016-1068-2
Subject(s) - intermolecular force , decomposition , thermal decomposition , pentaerythritol tetranitrate , molecular dynamics , chemistry , ab initio , ab initio quantum chemistry methods , hydrogen , crystal (programming language) , molecule , computational chemistry , chemical physics , materials science , explosive material , organic chemistry , computer science , programming language
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