A major advance in crystal structure prediction.
Neumann, M.A. Leusen, Frank J.J. Kendrick, John
Neumann, M.A.
Leusen, Frank J.J.
Kendrick, John
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2008-02-20
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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.
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Neumann, M. A., Leusen, F. J. J. and Kendrick, J. (2008). A Major advance in crystal structure prediction. Angewandte Chemie International Edition, Vol. 47, No. 13, pp. 2427-2430.
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