Characterization of reaction mechanisms in homogeneous and heterogeneous catalysis, new electronic structure techniques, development of force fields or model potentials for chemical reactivity studies. Excited states associated with solar photoconversion.

Dynamics of supercooled liquids, colloidal and polymeric fluids, structure and dynamics of colloidal fluids under non-uniform flow conditions, glass transition.

Computational studies of mechanism and selectivity in organic chemistry, theoretical design of new catalyst structures. Approaches include a mixture of quantum chemistry, physical organic chemistry and informatics.