- Programming and implementing first principle andempirical computer simulations for solid state, liquid and molecularsystems.
- Investigating effects of pressure of the structural andvibrational properties of groups IV and I-VII, III-V semiconductorsusing first principle methods and various experimental techniques suchas x-ray diffraction and Raman scattering.
- Computational high pressure studies of the elastic properties onimportant Earth minerals and prediction of sound velocities in thelower mantle.
- Computer simulations of structural and vibrational propertiesmetastable and defect states in silicon.
- Breakdown of rigid layer phonon modes in layered semiconductorsand molecular crystals investigated by both theoretical andexperimental methods.
- Development of new techniques to calculate excited electronicstates, specifically in semiconductors.
- First principles quantum molecular dynamics simulations ofmolecular crystals and the effects of pressure on structure andvibrations.
- Large scale computer simulations of liquid crystal molecules andliquid crystal fragments with a view to study their conformations.
- Calculating polarisabilities of organic molecules andinter-molecular potentials to use in classical molecular dynamicssimulations.