Theoretical and Computational Chemistry
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.
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.
Dr Ben Ward
- Telephone:+44(0)29 2087 0302
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.
Each year the School of Chemistry welcomes applicants who have secured funding from external sponsors, or who are self-funded.
We have an extensive list of projects that are available. Details for each project can be obtained by contacting the member of academic staff directly. Please state which project(s) you would like to be considered for on your application form.
In the first instance, you should submit a CV & Covering Letter to the project supervisor detailing which projects you would like to be considered for.
Formal applications should then be submitted via Cardiff University's Online Application Service. In the research proposal section of your application, please specify the project title and supervisors of this project.
In answer to the question ‘How do you plan to fund your studies?’, please specify the details and upload any documents providing the evidence (for example: letter of confirmation of scholarship).
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.
For programme structure, entry requirements and how to apply, visit the Chemistry programme.View programme