A major advance in crystal structure prediction.

Description

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.

Links & Downloads

1. 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.
2. http://hdl.handle.net/10454/4740
3. https://doi.org/10.1002/anie.200704247

Tags

REF 2014

Crystal structure prediction

Crystal engineering

Density functional calculations

Molecular mechanics

Polymorphism

Additional Fields

Identifer	oai:union.ndltd.org:BRADFORD/oai:bradscholars.brad.ac.uk:10454/4740
Date	20 February 2008
Creators	Neumann, M.A., Leusen, Frank J.J., Kendrick, John
Source Sets	Bradford Scholars
Language	English
Detected Language	English
Type	Article, No full-text in the repository