Doctor of Philosophy [Ph.D] [Theoretical and Computational Chemistry] From Cardiff University

This research group consists of four members of academic staff specialising in theory and computation, together with further colleagues applying modelling methods.

Application areas include adsorption and reactivity of oxide and metallic surfaces, and in microporous materials, mechanistic studies of organic reactions, structure and function of bio-molecules, proton exchange and transport in solutions, the simulation of drug-receptor binding problems, simulation of phase transformations and reactions in solid, mass and charge transport, and structure and property prediction.

Students in this field can expect to gain a deep understanding of the fundamental physical processes that lie at the heart of all chemical phenomena. In addition, skills such as computer programming, use of high-performance computing resources, mathematics and numerical analysis feature strongly.