Theoretical and Computational Chemistry
The School of Chemistry has an expanding and groundbreaking research team in Theoretical and Computational Chemistry, with research into theory and computation as well as data-driven digital chemistry and machine learning.
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.
Contacts
Administrative contact(s)
Dr Ben Ward
Administrative contact
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.
Projects
We have a range of research projects with external funding. Please check you meet any specific funding eligibility criteria before applying.
The School of Chemistry also welcomes applicants who have secured funding from external sponsors, or who are self-funded.
We have an extensive list of research projects that are supervisors are currently working on and we welcome applicants interested in these projects.
You are welcome to contact the academics directly for an informal chat, or further information.
Applications should be made via the Cardiff University application service. Please quote the project title and supervisor on your application.
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.
Funding
You can search our studentships or find out more about funding.
Tuition fees
Students from the UK
Get the latest information on postgraduate fees.
Students from the EU, EEA and Switzerland
Get the latest information on postgraduate fees.
Students from the rest of the world (international)
Programme information
For programme structure, entry requirements and how to apply, visit the Chemistry programme.
View programme
