Energy Ranking of Molecular Crystals Using Density Functional Theory Calculations and an Empirical van der Waals Correction
Author:
Affiliation:
1. Avant-garde Materials Simulation SARL, 30 bis rue du Vieil Abreuvoir, 78100 Saint Germain en Laye, France, and Aventis Pharma S.A., Centre de Recherche de Paris, 13 quai Jules Guesde, 94400 Vitry-sur-Seine, France
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp050121r
Reference44 articles.
1. A test of crystal structure prediction of small organic molecules
2. Crystal structure prediction of small organic molecules: a second blind test
3. Fluctuation attraction in condensed matter: A nonlocal functional approach
4. van der Waals Interactions in Density-Functional Theory
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