Theoretical and Computational Chemistry

Entry requirements

Applicants are required to have a BSc 2.2 or above, or equivalent, in Chemistry or in a related subject.

Months of entry

January, April, July, October

Course content

This team encompasses several research groups that specialise in theory and computation, including developing and applying modelling methods.

Application areas include

simulation of catalytic materials and mechanisms

sustainable chemistry, including CO2 mitigation, biomass conversion and H2 production

structure and function of biomolecules

simulation of drug-receptor binding problems

simulation of materials for energy storage and conversion

reactions in solid, mass and charge transport

structure and property prediction

method development for enhanced dynamic simulations

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 coding, high-performance computing, data science, mathematics and numerical analysis feature strongly.

All groups in this area work closely with experimental colleagues both here in Cardiff and elsewhere. Much work in this field is sponsored by industry, including BP, Johnson Matthey and NIC3E.