Prediction of densities for solid energetic molecules with molecular surface electrostatic potentials

Journal of Computational Chemistry

Volumn 29, Issue 11, 2008, Pages 1818-1824

  Kim, Chan Kyung ^a   Cho, Soo Gyeong ^b   Kim, Chang Kon ^a   Park, Hyung Yeon ^a   Zhang, Hui ^a   Lee, Hai Whang ^a  

^a Inha University   (South Korea)

^b Agency for Defence Development   (South Korea)

Author keywords

Density functional theory; Energetic molecule; Explosives; Molecular surface electrostatic potential; Solid density

Indexed keywords

ELECTROSTATICS; FORECASTING; KETONES; VAN DER WAALS FORCES;

AVERAGE ERRORS; DENSITY ESTIMATION; DENSITY VALUES; ELECTROSTATIC POTENTIAL (ESP); ENERGETIC MOLECULES; GROUP ADDITIVITY METHOD (GAM); MOLECULAR SURFACES; NITRO GROUPS; PARAMETER SETS; SOLID STATES; VAN DER WAALS;

MOLECULES;

EID: 47149105849     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20943     Document Type: Article

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