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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.


Administrative contact(s)

Dr Ben Ward

Administrative contact

Research in theoretical and computational chemistry encompasses a wide range of pure and applied problems, from development of new methods for the prediction of chemical properties to simulation of the structure, dynamics and reactivity of molecules and materials.

Specific areas of current interest include the computational design of new molecules and materials for use in catalysis and sustainable energy, medicines, diagnostics, simulation of the dynamic behaviour of reactions, surfaces, solids and biomolecules, and detailed analysis of chemical bonding in organic and inorganic molecules.

Current examples of research include the design of new alloys for capture and utilisation of CO2, simulation of the role of metals in neurodegenerative diseases such as Alzheimer’s and electronic structure of superconductors. Much of this work is carried out in collaboration with experimental work, both at Cardiff University and across the world.

There is also a strong interest in software development and the effective exploitation of high-performance massively parallel computers. The group is supported by excellent computing infrastructure, including the University Advanced Research Computing Facility (ARCCA), Supercomputing Wales (SCW) and national facilities such as ARCHER2.

PGR supervisors working in this area include:

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.


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)

Get the latest information on postgraduate fees.

Programme information

For programme structure, entry requirements and how to apply, visit the Chemistry programme.

View programme
See the range of PhD studentships and projects currently available.

Related courses

Related subjects