The group's research interests focus on solving problems in organic and bio-organic chemistry using computational methods. Please visit our Research Group Website for further information.
Computer-Aided Catalyst Design
The discovery of new catalysts drives chemistry forwards, yet this is still dependent on trial-and-error experimentation. Screening large number of molecules, additives and solvent systems is innefficient, costly and wasteful. We explore computational approaches to understand and explore structure, mechanism and selectivity in catalytic transformations. Increasingly, this is carried out predictively, rather than retrospectively, in the design and optimization of new chiral catalysts to achieve high levels of stereocontrol. Collaborations with leading research groups in catalysis and synthetic organic chemistry have been established to pursue these goals.
Data generated by laboratory experiments and calculations continues to grow in an unstructured way. We are developing tools to automate the analysis of quantum-chemistry. Another area in need of automation is in the development of quantitative structure-property relationships, particularly where flexible molecules are concerned.