Thermal unimolecular decomposition mechanism of 2,4,6-trinitrotoluene: A first-principles DFT study

Theoretical Chemistry Accounts

Volumn 127, Issue 4, 2010, Pages 327-344

  Chen, Xiao Fang ^a   Liu, Ji Feng ^a   Meng, Zi Hui ^b   Han, Ke Li ^a  

^a DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

^b BEIJING INSTITUTE OF TECHNOLOGY   (China)

Author keywords

2,4,6 Trinitrotoluene (TNT); Density function theory; Energetic materials; Nitroaromatics; Thermal decomposition

Indexed keywords

EID: 77957936444     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-009-0720-z     Document Type: Article

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