Theoretical and Computational Chemistry
Cisplatin bound to DNA, optimised using hybrid QM/MM methods
Research in theoretical and computational chemistry at Cardiff spans a wide range of activities, including the design of new theories, approximations and computational methods, the computer implementation of such methods, and their application to a wide variety of chemical problems.
Members of the research group interact closely with a number of experimental groups, and have wider collaborations within Cardiff, nationally and internationally. Current research topics include:
MO wavefunctions for the helium atom
- first-principles simulations of protonated water clusters
- Monte-Carlo and Molecular Dynamics simulations for the calculation of reaction rates for condensed phase transformations
- computational methods for first-principles molecular electronic structure calculations
- application of accurate electronic structure methodology to π-stacking and hydrogen bonding in DNA
- electronic structure calculations on the adsorption and reaction of molecules at catalyst surfaces
- development of force fields for condensed-phase simulations
- high-performance computing and the design of chemical software for parallel computers
- structure, bonding and reactivity in main-group, organometallic and organic chemistry
- modelling of solvation and transport properties of pharmaceutical compounds