Theoretical Modeling of Valence and Core Spectroscopies of Molecular and Materials Systems in Complex Environments
EMSL Project ID
48153
Abstract
This is a multi-pronged proposal aimed at theoretical development and modeling of a variety of spectroscopies (UV/Vis, XAS, EELS, NMR, EPR, Raman, Mössbauer). This effort will be a combination of development and application with three 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.
Project Details
Start Date
2013-10-07
End Date
2014-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Tussupbayev S, N Govind, KA Lopata, and CJ Cramer. 2015. "Comparison of real-time and linear-response time-dependent density functional theories for molecular chromophores ranging from sparse to high densities of states." Journal of Chemical Theory and Computation. doi:10.1021/ct500763y
Zhang Y, J Biggs, N Govind, and S Mukamel. 2014. "Monitoring Long-Range Electron Transfer Pathways in Proteins by Stimulated Attosecond Broadband X-ray Raman Spectroscopy." The Journal of Physical Chemistry Letters 5(21):3656-3661. doi:10.1021/jz501966h