- Major:
- Physical Chemistry
Area(s) of Study: Theoretical Thermochemistry for large Organic molecules, Applications of Electronic Structure Theory to Transition Metal Oxide Clusters and Supramolecular Chemistry
Recent, significant devolopments in quantum chemical methods and enhanced computational facilities allow one to utilize theory for making accurate thermochemical predictions. Our work towards computing accurately, the thermochemical properties of large organic molecules involves the devolopment of a hierarchy of fictitious set of chemical equations designed to minimize errors of various kinds.
The DOE funded work on Transition Metal Oxide Clusters (TMOs) is focused on emplying theory to unravel newer chemical and physical features of these TMOs which could potentially aid in the discovery of catalytic processes relevent to alternate ways of energy production.On the supramolecular front, we work on the the electronic structure aspects and the thermochemical aspects of anion capture using C-H hydrogen bonds. Experimental data for our theoretical analyses is obtained from the laboratory of our collaborator, Professor Amar Flood.