UCL Chemistry

• Intermolecular & Electrostatic forces.
• Model non-bonded potentials
• Molecular crystal structure prediction
• Polymorphism
• Properties of crystals of organic molecule

Sally Price's group is developing the accurate modelling of intermolecular and intramolecular forces, in order to predict which crystal structures of an organic molecule are thermodynamically feasible. These are contrasted with experimental searches for polymorphs in order to understand the factors which lead to polymorphism, in a multi-disciplinary project "Control and Prediction of the Organic Solid State".

• Control and Prediction of the Organic Solid State Project

1. Price, S. L. Computed Crystal Energy Landscapes for Understanding and Predicting Organic Crystal Structures and Polymorphism. Accounts Chem. Res. 2009, 42(1), 117-126 doi:10.1021/ar800147t
2. Price, S. L., Leslie, M., Welch, G. W. A., Habgood, M., Price, L. S., Karamertzanis, P. G., Day, G. M. Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials. Phys. Chem. Chem. Phys. 2010, 12(30), 8478-8490 doi:10.1039/c004164e
3. Karamertzanis, P. G., Kazantsev, A. V., Issa, N., Welch, G. W. A., Adjiman, C. S., Pantelides, C. C., Price, S. L. Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? 2. Crystal Structure Prediction. J. Chem. Theory Comput. 2009, 5(5), 1432-1448 doi:10.1021/ct8004326
4. Copley, R. C. B., Barnett, S. A., Karamertzanis, P. G., Harris, K. D. M., Kariuki, B. M., Xu, M. C., Nickels, E. A., Lancaster, R. W., Price, S. L. Predictable disorder versus polymorphism in the rationalization of structural diversity: A multidisciplinary study of eniluracil. Cryst. Growth Des. 2008, 8(9), 3474-3481 doi:10.1021/cg800517h
5. Misquitta, A. J., Welch, G. W. A., Stone, A. J., Price, S. L. A first principles prediction of the crystal structure of C6Br2ClFH2. Chem. Phys. Lett. 2008, 456(1-3), 105-109 doi:10.1016/j.cplett.2008.02.113

• BA(I) in Natural Sciences from Clare College, Cambridge 1977.
• PhD under the supervision of Dr A.J. Stone., University of Cambridge 1980.
• Postdoctoral Research Associate in Inorganic Chemistry, with Prof. J.K. Burdett at University of Chicago 1981.
• Postdoctoral research at Cambridge University Chemical Laboratory. Royal Society 1983
• University Research Fellow, at Cambridge University 1985-1989 and University College London 1990.
• Lecturer 1990-6
• Reader 1996-00
• Currently Professor at University College London.
• Past Fellow 1981-9 and Director of Studies in Natural Sciences 1984-9 at Fitzwilliam College Cambridge
• Visiting Professor, Queen's University of Belfast 1989
• 1988-01 Zeneca Fellow
• Editorial Board for CrystEngComm and Crystal Growth and Design
• Royal Society of Chemistry 2005 Industrially Sponsored Award in Statistical Mechanics and Simulation