Current Research

Crystal Structure Prediction

We are developing computational methods for crystal structure prediction, using global lattice energy minimisation methods to locate the lowest energy crystal structures that can be formed by a given molecule. The methods have applications in discovering new polymorphs of existing molecules, which can be of particular importance for pharmaceutical molecules where a change in crystal form can lead to changes in materials properties that influence processability and bioavailability.
Structure prediction methods also provide a route to the design of new materials with targeted properties, by assessing the likely crystal structures of molecules, possibly even in advance of synthesis.
More content to follow.

Lattice Dynamics & Terahertz Spectroscopy

We are employing lattice dynamics and molecular dynamics simulation methods to investigate the role of lattice vibrations on the properties and relative stabilities of crystal structures. We also collaborate with Dr Axel Zeitler and Prof. Lynn Gladden in the Terahertz group in the Department of Chemical Engineering and Biotechnology on characterising the terahertz spectra of molecular crystals.
More content to follow.

Solid State Reactions

We are exploring the use of thermodynamic equilibration in the solid state as a route to high-yield synthesis of target molecules. Our group is developing computational methods to understand and predict the role on crystal packing forces on the position of the equilibrium between reactant and product crystal structures under mechanichemical conditions.
This work is being conducted in collaboration with Prof. Jeremy Sanders, Dr Ana Belenguer and Dr Tomislav Friscic.
More content to follow.