First-principles study of crystalline mono-amino-2,4,6-trinitrobenzene, 1,3-diamino-2,4,6-trinitrobenzene, and 1,3,5-triamino-2,4,6-trinitrobenzene

Journal of Molecular Structure: THEOCHEM

Volumn 900, Issue 1-3, 2009, Pages 84-89

  Zhu, Weihua ^a   Zhang, Xiaowen ^a   Wei, Tao ^a   Xiao, Heming ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Band gap; Density functional theory; Density of states; Thermodynamic properties

Indexed keywords

EID: 62349101785     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.12.031     Document Type: Article

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