Assessment of dispersion corrected atom centered pseudopotentials: Application to energetic molecular crystals

Journal of Physical Chemistry B

Volumn 115, Issue 5, 2011, Pages 803-810

  Balu, Radhakrishnan ^a   Byrd, Edward F C ^a   Rice, Betsy M ^a  

^a U S ARMY RESEARCH LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; DISPERSIONS; FORECASTING; MOLECULAR CRYSTALS; TIME VARYING SYSTEMS; VAN DER WAALS FORCES;

AMBIENT PRESSURES; COMPARATIVE STUDIES; CRYSTAL DENSITY; DFT METHOD; LATTICE VECTORS; MOLECULAR STRUCTURAL PARAMETERS; PENTAERYTHRITOL TETRANITRATE; PSEUDOPOTENTIALS; STRUCTURAL FEATURE; VAN DER WAALS INTERACTIONS;

CRYSTAL ATOMIC STRUCTURE;

EID: 79952835987     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp107760k     Document Type: Article

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