Research course

Theoretical and Computational Chemistry

Cardiff University · Cardiff School of Chemistry

Entry requirements

Suitable for graduates with a good honours degree or equivalent in chemistry or a related subject. Entry to research degree courses in chemistry will be subject to the University requirements for English language. In addition, the university offers a range of pre-sessional courses for those without the required language qualifications; successful completion of any of these courses will allow you to proceed with your research degree in chemistry.

Months of entry

January, October, July, April

Course content

The School of Chemistry has developed a particular strength in Theoretical and Computational Chemistry, with a research group dedicated to this exciting area of study. As part of the Chemistry (PhD/MPhil) programme, students can conduct their research within this group.

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.

Methodological research includes computational methods for electron correlation, electron density analysis, QSAR, analysis of XRD data, advanced methods of molecular dynamics simulation and importance sampling, thermal and electronic transport calculations, correlated and many-body methods applied to the solid state. There is also a strong interest in software development through the Molpro and other codes, and in the effective exploitation of high-performance massively parallel computers. The group is supported by excellent computing infrastructure, including the University Advanced Research Computing facility.

Information for international students

International students pursuing part-time programmes of study are not eligible for Tier 4 General Student) visas and must have alternative leave to remain in the UK if they intend to study at the University in person

Qualification and course duration


full time
36 months


full time
12 months

Course contact details