Theoretical Chemistry and Computational Grid Applications
Our research involves development of theoretical methods for treatment of molecules in complex environments, with focus on enhancements of QM and DFT-D methods, development of QM-solvation methods, and development of QM-hybrid methods. Applications span systems in gas-phase, supramolecular complexes, monolayer-surface interfaces, bulk condensed media, and structured crystalline environments. Through experimental collaborations, these tools enable better understanding of technologically and biologically important chemical structures and reaction processes, and also where theory needs to be further developed. Our group is part of the international developers of the electronic structure theory software, GAMESS.
Some of the topics under investigation in our group include: