Crystal density predictions for nitramines based on quantum chemistry

Journal of Hazardous Materials

Volumn 141, Issue 1, 2007, Pages 280-288

  Qiu, Ling ^a   Xiao, Heming ^a   Gong, Xuedong ^a   Ju, Xuehai ^a   Zhu, Weihua ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Densities; Density functional theory; Energetic nitramines; Semiempirical MO method

Indexed keywords

AMINES; CRYSTAL STRUCTURE; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION;

ENERGETIC NITRAMINES; MOLECULAR DESIGNING; SEMIEMPIRICAL MO METHOD;

QUANTUM THEORY;

ACRYLIC ACID DERIVATIVE; AMINE; NITROGEN DERIVATIVE; POLYCYCLIC HYDROCARBON;

AMINES; CRYSTAL STRUCTURE; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

CORRELATION; CRYSTAL STRUCTURE; DATA SET; DENSITY; EMPIRICAL ANALYSIS; EXPERIMENTAL STUDY; NITRATE; ORGANIC NITROGEN COMPOUND;

ARTICLE; COMPUTER; CORRELATION ANALYSIS; CRYSTAL; DENSITY FUNCTIONAL THEORY; QUANTUM CHEMISTRY; SOLID STATE;

ANILINE COMPOUNDS; CRYSTALLIZATION; NITROBENZENES; QUANTUM THEORY;

EID: 33847045589     PISSN: 03043894     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jhazmat.2006.06.135     Document Type: Article

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