National Center for Computational Sciences

PI: Robert Harrison, Oak Ridge National Laboratory

This project focuses on the rational design of catalysts using the reliable and accurate prediction of the electronic structure of large molecules and surfaces. From such calculations can be derived the energetic, structural, kinetic, and dynamical information necessary for a fundamental understanding of chemical transformation. The activities include three thrusts: (1) catalytic transformation of hydrocarbons; (2) clean energy, including hydrogen production and storage; and (3) the chemistry of transition metal clusters, including metal oxide supports.