Combustion: To model kinetics, thermodynamics and mechanisms of combustion of hydrocarbon fuels, and of coal gasification.

Condensed-phase Biological Systems: To develope methodology for simulations biological systems in solutions. Particular interest is to predict thermochemistry of solvation, namely free energy, enthalpy and entropy of solvation, and reaction rates in solution.

Oxide-supported meld nano-cluster catalysis: To study the electronic structure, catalytic activity of nano-metal clusters on metal oxide surfaces.

Computational Science and Engineering Online(CSEO):To develop of a Grid enabled cyber-infrastructure for research, collaboration, and education in computational science and engineering. Facilitates multi-disciplinary research on multi-scale complex problems and promotes collaboration across disciplines. It promises to revolutionize the way we do research in scientific computing. CSEO can be accessed at http://cseo.net