The research interests of the centre lie in:
- The application of ab initio, density functional theory, molecular dynamics and Semi-empirical techniques to study organic and organometallic reaction pathways.
- The application of molecular mechanics and quantum-chemical techniques in rational drug design (computer-aided drug design).
- Computational Materials Science involving studies in the following broad areas:
3.1 Mineral surface structure and stabilities
3.2 Surfactant adsorption at mineral surfaces
3.3 The structure of active sites at the internal surfaces of zeolites
3.4 Transport and sorption in zeolites
3.5 Redox behaviour of metal clusters on oxide supports
3.6 Reaction mechanisms at oxide-supported metal clusters