Theoretical Predictions of Energetic Molecular Crystals at Ambient and Hydrostatic Compression Conditions Using Dispersion Corrections to Conventional Density Functionals (DFT-D)

Journal of Physical Chemistry C - Tập 114 Số 14 - Trang 6734-6748 - 2010
Dan C. Sorescu1, Betsy M. Rice1
1U.S. Department of Energy, National Energy Technology Laboratory, Pittsburgh, Pennsylvania 15236 and U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005

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