Theoretical and Computational Chemistry (Research)
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) program, 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.
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.
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.
The modules shown are an example of the typical curriculum and will be reviewed prior to the academic year. The final modules will be published by September.
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Scholarships & funding
For more information about scholarships, please visit the university website.
Please visit the website for information about tuition fees
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.
About this institute
Founded in 1883, Cardiff University combines a prestigious heritage with impressive modern facilities, on one of the most beautiful campuses in the UK. As part of the Russell Group, our students benefit from our outstanding research quality and reputation, while...
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