Theoretical and Computational Chemistry (PhD/MPhil)
PhD 3-4 years; MPhil 1-2 years (full-time) / n/a (part-time) / n/a (distance / e-Learning)
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.
To offer knowledge and expertise for a career in the pharmaceuticals and fine chemical sectors, teaching, technical computing, physical and chemical research fields, research and managerial roles in general manufacturing industry (eg. food, cosmetics, petrochemical etc).
- The School has undergone an extensive revitalisation in the last few years and occupies newly refurbished laboratories with excellent facilities for research and teaching.
- Chemistry continues to attract an expanding team of researchers, as well as maintaining an extensive network of industrial contacts.
- Strong interdisciplinary collaborations support projects across traditional subject divisions; postgraduates interact across these groups.
- Excellent high-performance computing facilities (ARCCA, HPC Wales) as well as use of national HPC facilities (HECToR, NSCCS).
- Extensive collaborations internationally; a number of research programmes allow placements abroad, including in Europe, America and Australia.
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.
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.
Graduates from theoretical and computational chemistry have gone on to employment in a wide range of academic and industrial locations. Many continue in research via post-doctoral research fellowships, while others develop and test chemical software. Transferable skills in maths and computing also make graduates from this field competitive in non-chemical employment sectors.
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.
Note: 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
Next intake: The University has four entry points for research degrees: 1 October, 1 January, 1 April, or 1 July
Name: Dr Ben Ward
Telephone: +44(0)29 2087 0302
Fax: +44(0)29 2087 4030