University of Cambridge > Talks.cam > Theoretical, Modelling and Informatics - Chemistry Research Interest Group > The Challenges to Theory of Predicting the Crystallisation of Organic Molecules

The Challenges to Theory of Predicting the Crystallisation of Organic Molecules

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The control of crystallisation of organic molecules, such as pharmaceuticals, is a major industrial concern. It could be aided by computational prediction of the crystal structures and their properties. Comparisons with experimental results for a variety of molecules show that the approximations that we currently make in modelling inter- and intramolecular forces, and in the theories for calculating properties, are not yet reliably accurate enough. Indeed, we do not yet understand what determines which low energy structures will be observed polymorphs.

This talk is part of the Theoretical, Modelling and Informatics - Chemistry Research Interest Group series.

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