Theoretical and Computational Chemistry
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 development of computational methods for first-principles molecular electronic structure calculations, their efficient implementation on high-performance computing and parallel computers, and application to a wide range of topics in chemical, biological and materials science.
Recent highlights include
Development of a highly accurate and efficient quasi-variational coupled cluster method for description of highly correlated systems, and its application to aspects of bond breaking and forming, non-linear optical materials and other chemical problems.
Description of unusual electronic states and binding modes in metal clusters, including the first observation of a non-nuclear attractor in a stable molecular system, and of a singlet-diradical ground state of a cobalt complex.
Theoretical prediction and characterisation of gold-based nanocatalysts, their interaction with solid supports, and their suitability for catalysis of a wide range of reactions of importance in industry and the environment.
Investigation into the origin of non-statistical reaction dynamics caused by the breakdown of traditional kinetic models such as Transition State Theory, and application of such fundamental knowledge to the design of molecular systems for harvesting of solar energy into fuels.