Our research involves several areas of theoretical and computational chemistry, including areas of biological catalysis, bond activation, and structure and bonding. Model analogues (as well as complete "smaller" systems) may be studied with either density functional or ab initio methods with a high degree of success. Our group uses predictive quantum mechanical theoretical methods to obtain information about molecules and reactions that may not be accessible by experiment and provide confirmation of the interpretation of particular experimental results--a theoretical description of chemical reactions. In particular we use computational results to suggest pathways and compare energetics of chemical reactions, as well as spectroscopic information for intermediates. The information gathered from the results of these computations allows for the design of faster and less expensive ways to make useful chemicals and the invention of new chemicals, which may have improved or more desirable properties.