Density functional study of 1,3,5-trinitro-1,3,5-triazine molecular crystal with van der Waals interactions

Journal of Chemical Physics

Volumn 132, Issue 9, 2010, Pages

  Shimojo, Fuyuki ^a,b   Wu, Zhongqing ^a   Nakano, Aiichiro ^a   Kalia, Rajiv K ^a   Vashishta, Priya ^a  

^a University of Southern California ^*  (United States)

^b KUMAMOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC FORCE; COMPUTATIONAL OVERHEADS; DENSITY FUNCTIONALS; DENSITY-FUNCTIONAL STUDY; DISPERSION EFFECT; DUAL ROLE; EXCHANGE CORRELATION ENERGY; EXPERIMENTAL VALUES; GENERALIZED GRADIENT APPROXIMATIONS; ORDERS-OF-MAGNITUDE; RDX CRYSTALS; TOTAL ENERGY; VAN DER WAALS; VAN DER WAALS INTERACTION; VAN DER WAALS INTERACTIONS; VIBRATIONAL PROPERTIES;

DENSITY FUNCTIONAL THEORY; MOLECULAR CRYSTALS; PROBABILITY DENSITY FUNCTION;

VAN DER WAALS FORCES;

EID: 77949355750     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3336452     Document Type: Article

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