Many important chemical reactions occur in a solvent (biological, industrial, technological) making solvents a critical issue. However the electronic structure of solvents and liquids in general are not well understood. We use a range of computational methods, from classical MD through to high level quantum chemical, to address this issue, studying the electronic structure of solvents and solvated species at the molecular level. In terms of practical applications our interest focuses on aqueous and ionic liquid solvents and our research has potential to impact applications in the aqueous environment, energy industries, electrochemical devices and commercial chemical processes (particularly as this applies to green chemistry).
A second key area of research follows a unified approach to the characterisation and development of catalytic processes, whereby closely interwoven synthetic and computational studies are used to produce real advances. For example, the development of calcium catalysts for inter-molecular hydroamination, a reaction used to synthesise pharmaceutically active alkaloids (employed to control bleeding, treat migraine, alleviate pain). The development of yttrium catalysts for lactide ring-opening polymerisation to improve the production of bio-degradable polymers (used as packaging, fibres or in medicine where a degradable matrix is required) from renewable resources.
Aqueous Solutions, Catalysis, Ionic Liquids, Reaction Mechanisms, Solvation