My research efforts focus on computational investigations of molecular electronic structure using ab initio and semiempirical molecular orbital techniques. Of particular interest is the combination of these quantum mechanical techniques with classical molecular mechanics/dynamics techniques in order to investigate the ground and excited state properties of molecules imbedded in a condensed phase such as water or protein. The thermodynamic and kinetic parameters pertaining to a number of fundamental organometallic complex-small molecule catalysis reactions are being evaluated using ab initio electronic structure methods.