Open AccessTheoretical Predictions of Energetic Molecular Crystals at Ambient and Hydrostatic Compression Conditions Using Dispersion Corrections to Conventional Density Functionals (DFT-D)
Author(s) -
Dan C. Sorescu,
Betsy M. Rice
Publication year - 2010
Publication title -
the journal of physical chemistry c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.401
H-Index - 289
eISSN - 1932-7455
pISSN - 1932-7447
DOI - 10.1021/jp100379a
Subject(s) - pentaerythritol tetranitrate , energetic material , density functional theory , nitromethane , tatb , van der waals force , computational chemistry , cyclooctane , trinitrotoluene , materials science , lattice energy , chemistry , detonation , thermodynamics , crystal structure , explosive material , molecule , crystallography , organic chemistry , physics , catalysis
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