Understanding and predicting the physical properties of liquids, solids and their interfaces. Current methdological developments focus on ways of simulating infrequent events directly with Molecular Dynamics. Applications include: design of low dosage additives to suppress crystallisation from oils and water; theory and properties of clathrate formation; metal-organic framework compounds; simulations of crystal nucleation and growth, including biomineralisation; and characterising drug / biomolecule interactions.

A metadynamics-based approach to sampling crystallisation events. D. Quigley, P.M. Rodger, Mol. Sim. 2009, 35, 613-623. Free energy and structure of calcium carbonate nanoparticles during early stages of crystallization. D. Quigley, P.M. Rodger, J. Chem. Phys. 2008, 128, 221101. Gas hydrate nucleation and cage formation at a water/methane interface. R.W. Hawtin, D. Quigley, P.M. Rodger, Phys. Chem. Chem. Phys. 2008, 10, 4853-4864. Computational Techniques at the Organic-Inorganic Interface in Biomineralization. J.H. Harding, D.M. Duffy, M.L. Sushko, P.M. Rodger, D. Quigley, J.A. Elliott, Chemical Reviews. 2008, 108, 4823-4854.