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Theoretical Modeling of Valence and Core Spectroscopies of Molecular and Materials Systems in Complex Environments


EMSL Project ID
48153

Abstract

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

Team

Principal Investigator

Niranjan Govind
Institution
Pacific Northwest National Laboratory

Team Members

Soumen Ghosh
Institution
Indian Institute of Technology Indore

Kenneth Lopata
Institution
Louisiana State University

Channa De Silva
Institution
Western Carolina University

Karol Kowalski
Institution
Pacific Northwest National Laboratory

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