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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.

Overview

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.