Valence and Core-Level Excited State Spectroscopy and Dynamics and Magnetic Resonance Spectroscopy Studies of Molecules and Materials in Complex Environments
EMSL Project ID
49640
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, 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
2016-10-01
End Date
2017-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
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