This is a multi-pronged proposal aimed at theoretical developments and modeling of a variety of spectroscopies (UV/Vis, XAS, XES, EELS, NMR, EPR, Raman), ultrafast electron (de)localization dynamics and charge transfer and transport in photoactivated processes. This effort will be a combination of development and application with four thrusts: development of the functionality within the NWChem framework; collaboration with ongoing spectroscopy experiments at EMSL and EMSL users; and exploratory computational experiments to act as a driver for new experiments at EMSL and PNNL; and state-of-the-art X-ray spectroscopies at DOE light sources.
Valence and Core-Level Excited State Spectroscopy and Dynamics and Magnetic Resonance Spectroscopy Studies of Molecules and
Wednesday, May 6, 2020
Pacific Northwest National Laboratory
Wednesday, September 30, 2020