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

Theoretical predictions of the crystallographic properties of a series of 10 energetic molecular crystals have been done using a semiempirical correction to account for the van der Waals interactions in conventional density functional theory (termed DFT-D) as implemented in a pseudopotential plane-w...

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Veröffentlicht in:	JOURNAL OF PHYSICAL CHEMISTRY C 2010-04, Vol.114 (14), p.6734-6748
Hauptverfasser:	Sorescu, Dan C, Rice, Betsy M
Format:	Artikel
Sprache:	eng
Schlagworte:	C: Electron Transport, Optical and Electronic Devices, Hard Matter
Online-Zugang:	Volltext
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