Molecular Interactions

Theoretical and computational methods are used to study molecular interactions. We have developed and implemented a novel potential energy surface (PES) interpolation technique which uses high quality ab initio electonic structure calculations to develop very accurate PESs that describe the forces between atoms and molecules. We have used these techniques to study chemical reactions and quantum effects on structure. We have also used computational methods to study the structure and activity of bioactive molecules in the context of drug design.
A number of projects are available and brief descriptions can be found under the projects tab.

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