Meeting report

[IUCr Congress logo]Keynote reports

Computer predictions of organic crystal structures and properties

S.L.Price, probably the most knowledgeable person in the field of crystal structure prediction of organic compounds by theoretical methods, gave a concise presentation of methods, problems and results in this highly promising and exciting enterprise. Although trained as a theoretical chemist, her understanding of crystallography made the lecture especially appropriate to the occasion and the audience. After an introduction of the theory of intermolecular interactions and their simulation, Price gave an overview of some of the impressive successes of the procedures, as well as a clear account of the problems that remain. The results of a blind test organized by the Cambridge Crystallographic Data Centre showed that all proposed compounds, except one, had been correctly predicted by at least one research group. Price also described how her group complements the comparison of lattice energies with an appreciation of other physical properties, like attachment energies, lattice vibrations and bulk moduli, in the selection of promising candidates.

A.Gavezzotti