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Valence and Core-Level Excited State Spectroscopy and Dynamics and Magnetic Resonance Spectroscopy Studies of Molecules and Materials in Complex Environments

EMSL Project ID


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.

Project Details

Start Date
End Date


Principal Investigator

Niranjan Govind
Pacific Northwest National Laboratory

Team Members

Amity Andersen
Environmental Molecular Sciences Laboratory

Jeffrey Daily
Pacific Northwest National Laboratory

Related Publications

Fischer SA, E Apra, N Govind, WP Hess, and PZ El-Khoury. 2017. "Non-Equilibrium Chemical Effects in Single Molecule SERS Revealed by ab initio Molecular Dynamics Simulations." Journal of Physical Chemistry A 121(6):1344-1350. doi:10.1021/acs.jpca.6b12156
Ghosh S, A Andersen, L Gagliardi, CJ Cramer, and N Govind. 2017. "Modeling Optical Spectra of Large Organic Systems using Real-Time Propagation of Semiempirical Effective Hamiltonians." Journal of Chemical Theory and Computation 13(9):4410-4420. doi:10.1021/acs.jctc.7b00618
Mortensen DR, GT Seidler, JJ Kas, N Govind, C Schwartz, D Pemmaraju, and D Prendergast. 2017. "Benchmark Results and Theoretical Treatments for Valence-to-Core X-ray Emission Spectroscopy in Transition Metal Compounds." Physical Review B 96(12):Article No. 125136. doi:10.1103/PhysRevB.96.125136
Zhang Y, J Rouxel, J Autschbach, N Govind, and S Mukamel. 2017. "X-ray Circular Dichroism Signals: A Unique Probe of Local Molecular Chirality." Chemical Science 8(9):5969-5978. doi:10.1039/c7sc01347g