Organic molecular crystal structure prediction: from methods to functional materials
Computer simulations have an important role in understanding the organic solid state, in terms of rationalizing observed structures, understanding the relationship between structure and materials properties, and predicting structure and properties ab initio. The development and application of accurate modelling methods for the prediction of crystal structures has been the focus of our research for many years. The most general and successful approach to crystal structure prediction is to search the lattice energy surface for low energy structures, usually assuming that the global lattice energy minimum is the most likely observable structure.
The talk will discuss recent results of computational studies aimed at informing the development and application of crystal structure prediction methods, including large scale studies of polymorph relative lattice energy and entropy differences . Recent applications of crystal structure prediction in the design of porous organic crystals will also be discussed, where we have built on earlier successes in using structure prediction to guide the discovery of materials with exceptional porosities for organic molecular crystals .
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 J. T. A. Jones, T. Hasell, X. Wu, J. Bacsa, K. E. Jelfs, M. Schmidtmann, S. Y. Chong, D. J. Adams, A. Trewin, F. Schiffman, F. Cora, B. Slater, A. Steiner, G. M. Day and A. I. Cooper, Nature, 474, 367-371 (2011); E. O. Pyzer-Knapp, H. P. G. Thompson, F. Schiffmann, K. E. Jelfs, S. Y. Chong, M. A. Little, A. I. Cooper and G. M. Day, Chemical Science, 5, 2235-2245 (2014).
University of Southampton