Molecular dynamics studies of the structural change in l,3-diamino-2,4,6- trinitrobenzene (DATB) in the crystalline state under high pressure

Journal of Physical Chemistry A

Volumn 113, Issue 11, 2009, Pages 2551-2560

  Kohno, Yuji ^a   Hiyoshi, Reiko I ^b   Yamaguchi, Yoshitaka ^a   Matsumoto, Shinya ^a   Koseki, Atsushi ^a   Takahashi, Osamu ^c   Yamasaki, Katsuyoshi ^c   Ueda, Kazuyoshi ^a  

^a YOKOHAMA NATIONAL UNIVERSITY   (Japan)

^b NATIONAL RESEARCH INSTITUTE OF POLICE SCIENCE   (Japan)

^c HIROSHIMA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO GROUPS; AROMATIC RINGS; CRYSTAL PARAMETERS; CRYSTAL SYSTEMS; CRYSTALLINE STATE; DIHEDRAL ANGLES; EFFECT OF HIGH PRESSURES; ENERGY CHANGES; HIGH PRESSURES; INTERMOLECULAR DISTANCES; INTERMOLECULAR HYDROGEN BOND NETWORKS; MONOCLINIC CELLS; PRESSURE DEPENDENCES; PRESSURE REGIONS; RAMAN SPECTRUM; STRONG CORRELATIONS; STRUCTURAL CHANGES; TRINITROBENZENE; UNIT CELLS;

AMINATION; AMINES; BINDING SITES; CRYSTAL ATOMIC STRUCTURE; CRYSTALLINE MATERIALS; DYNAMICS; HIGH PRESSURE EFFECTS; HYDROGEN; MOLECULAR DYNAMICS; RADAR ANTENNAS; X RAY DIFFRACTION ANALYSIS;

HYDROGEN BONDS;

EID: 64349107667     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp809240x     Document Type: Article

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