X-ray Spectroscopy Theory
The X-ray spectroscopy theory effort is focused on the theoretical support and development that is needed in order to provide a deeper understanding of the experimental X-ray spectroscopic data. The focus is primarily on the structure of the active site(s), and how this site evolves as a function of the reaction conditions. Co-ACCESS will request a dedicated compute-time allocation at the National Energy Research Scientific Computing Center (NERSC). This allocation will serve both the members of the Consortium and external users that require it.