Theoretical and Computational Chemistry Cardiff University

Overview

The Theoretical and Computational Chemistry research group delivered at Cardiff University , 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.

Key Facts 

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.