Computational Valence, Core and Magnetic Spectroscopies and Dynamics Studies of Molecules in Complex Environments
EMSL Project ID
51748
Abstract
This is a multi-pronged proposal aimed at theoretical developments and modeling of a variety of spectroscopies (UV/Vis, XAS, XES, EELS, NMR, EPR and Raman) relevant to charge transfer and transport in photoactivated processes, characterization of species in soil and aerosol complexes. 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.
Project Details
Start Date
2020-10-15
End Date
2021-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members