Theoretical study of solvent effects on RDX crystal quality and sensitivity using an implicit solvation model

Journal of Molecular Modeling

Volumn 20, Issue 7, 2014, Pages

  Chen, Gang ^a   Shi, Wenyan ^a   Xia, Mingzhu ^a   Lei, Wu ^a   Wang, Fengyun ^a   Gong, Xuedong ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Crystal quality; Implicit solvation model; RDX; Sensitivity; Solvent effect

Indexed keywords

ACETONE; ALCOHOL; BENZENE; CYCLOHEXANONE; CYCLONITE; DIMETHYL SULFOXIDE; FREE RADICAL; N,N DIMETHYLFORMAMIDE;

ARTICLE; CHEMICAL STRUCTURE; CONFORMATION; CONTROLLED STUDY; COVALENT BOND; CRYSTAL STRUCTURE; CRYSTALLIZATION; DENSITY FUNCTIONAL THEORY; DIELECTRIC CONSTANT; DISSOCIATION; FREQUENCY ANALYSIS; GAS; MOLECULAR STABILITY; PRIORITY JOURNAL; QUANTITATIVE ANALYSIS; SOLUBILITY; SOLVATION; SOLVENT EFFECT; THEORETICAL STUDY;

EID: 84902916568     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-014-2326-1     Document Type: Article

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