Theoretical Chemistry and Computational Grid Applications
Our research is at the interface of Theoertical Methods development and applications of computational methods to problems across several disciplines, highlighted with experimental collaborations. The research involves utilization of computational methodologies for prediction of chemical and physical properties, in conjunction with experiments, to enhance the understanding of control within technologically and biologically important chemical structures and reaction processes.
A large variety of computational tools, including computational chemistry software packages, visualization and analysis tools, and computer, grid, and middleware technologies for enabling computation on a wide variety of compute platforms and environments, are applied in our research as well as teaching efforts.
The following specific topics are central to our current research: