Topological analysis of the molecular charge density and impact sensitivy models of energetic molecules

Journal of Physical Chemistry A

Volumn 115, Issue 32, 2011, Pages 9055-9068

  Anders, Gilberto ^a   Borges Jr , Itamar ^a  

^a MILITARY INSTITUTE OF ENGINEERING   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC RINGS; ATOMIC SITES; C-H BOND; CARBON ATOMS; CHARGE PROPERTIES; CHARGE STRUCTURE; DELOCALIZED ELECTRON; DENSITY FUNCTIONAL THEORY METHODS; DISTRIBUTED MULTIPOLE ANALYSIS; ELECTRIC MULTIPOLES; ELECTRON DENSITIES; ELECTRON-WITHDRAWING EFFECTS; ENERGETIC MATERIAL; ENERGETIC MOLECULES; GAUSSIAN BASIS SETS; IMPACT SENSITIVITIES; MOLECULAR CHARGE; MULTIPOLE MOMENTS; MULTIPOLES; NITRO GROUP; ONE-ELECTRON DENSITY MATRIX; OPTIMIZED GEOMETRIES; OXYGEN ATOM; QUADRUPOLE MOMENTS; QUADRUPOLES; RING CARBONS; THREE MODELS; TOPOLOGICAL ANALYSIS;

AROMATIC COMPOUNDS; AROMATIZATION; ATOMS; CARRIER CONCENTRATION; CHEMICAL ANALYSIS; ELECTRON DENSITY MEASUREMENT; ELECTRONS; MOLECULES;

DENSITY FUNCTIONAL THEORY;

EID: 80051768959     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp204562d     Document Type: Article

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