Energy Ranking of Molecular Crystals Using Density Functional Theory Calculations and an Empirical van der Waals Correction

By combination of high level density functional theory (DFT) calculations with an empirical van der Waals correction, a hybrid method has been designed and parametrized that provides unprecedented accuracy for the structure optimization and the energy ranking of molecular crystals. All DFT calculati...

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Veröffentlicht in:	The journal of physical chemistry. B 2005-08, Vol.109 (32), p.15531-15541
Hauptverfasser:	Neumann, Marcus A, Perrin, Marc-Antoine
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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