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dc.contributor.authorNeumann, M.A.
dc.contributor.authorLeusen, Frank J.J.
dc.contributor.authorKendrick, John
dc.date.accessioned2011-01-20T16:07:09Z
dc.date.available2011-01-20T16:07:09Z
dc.date.issued20/02/2008
dc.identifier.citationNeumann, 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.en
dc.identifier.urihttp://hdl.handle.net/10454/4740
dc.descriptionnoen
dc.description.abstractA 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.en
dc.language.isoenen
dc.publisherWileyen
dc.relation.isreferencedbyhttp://dx.doi.org/10.1002/anie.200704247en
dc.subjectREF 2014; Crystal structure predictionen
dc.subjectCrystal engineeringen
dc.subjectDensity functional calculationsen
dc.subjectMolecular mechanicsen
dc.subjectPolymorphismen
dc.titleA major advance in crystal structure prediction.en
dc.status.refereedYesen
dc.typeArticleen
dc.type.versionNo full-text available in the repositoryen


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