no / A crystal ball? A new method for crystal structure prediction combines a tailor-made force field with a density functional theory method incorporating a van der Waals correction for dispersive interactions. In a blind test, the method predicts the correct crystal structure for all four compounds, one of which is a cocrystal. The picture shows the predicted structure of one of the compounds in green and the experimental structure in blue.
Identifer | oai:union.ndltd.org:BRADFORD/oai:bradscholars.brad.ac.uk:10454/4740 |
Date | 2008 February 1920 |
Creators | Neumann, M.A., Leusen, Frank J.J., Kendrick, John |
Publisher | Wiley |
Source Sets | Bradford Scholars |
Language | English |
Detected Language | English |
Type | Article, No full-text available in the repository |
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