Computational and Modeling

The groups that engage in theory and computation carry out research involving the elucidation of organic, and bioinorganic reaction mechanisms; investigation of the electronic structure of clusters, nanomaterials and extended systems; as well as calculation of spectroscopic properties including optical activity and magnetic resonance.

The theoretical studies being carried out within our department could potentially lead towards development of new drugs, catalysts, MRI contrast agents, superconductors, organic electronics and superhard materials, for example. Combined, the groups have expertise in quantum chemistry, molecular dynamics, and band structure calculations. New methods are being developed to predict the structures of novel materials, and to calculate various response properties. Our computational facilities are housed and administered by UB’s state-of-the-art Center for Computational Research (CCR).