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Valence and Core-Level Excited State 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, 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 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
End Date


Principal Investigator

Niranjan Govind
Pacific Northwest National Laboratory

Team Members

Soumen Ghosh
Indian Institute of Technology Indore

Jose Reveles Ramirez
Virginia Commonwealth University

Amity Andersen
Environmental Molecular Sciences Laboratory

Karol Kowalski
Pacific Northwest National Laboratory

Related Publications

Brabec J, L Lin, M Shao, N Govind, C Yang, Y Saad, and E Ng. 2015. "Fast Algorithms for Estimating the Absorption Spectrum within Linear Response TDDFT." Journal of Chemical Theory and Computation. doi:10.1021/acs.jctc.5b00887
Fischer SA, CJ Cramer, and N Govind. 2015. "Excited State Absorption from Real-Time Time-Dependent Density Functional Theory." Journal of Chemical Theory and Computation. doi:10.1021/acs.jctc.5b00473
Fulton JL, N Govind, T Huthwelker, EJ Bylaska, A Vjunov, S Pin, and TD Smurthwaite. 2015. "Electronic and chemical state of aluminum from the single- (K) and double-electron excitation (KLII&III, KLI) XANES spectra of ?-alumina, sodium aluminate, aqueous Al3+•(H2O)6, and aqueous Al(OH)4- ." Journal of Physical Chemistry B. doi:10.1021/jp511602n
Moore B, H Sun, N Govind, K Kowalski, and J Autschbach. 2015. "Charge-transfer vs. charge-transfer-like excitations revisited." Journal of Chemical Theory and Computation. doi:10.1021/acs.jctc.5b00335
Vecharynski E., J. Brabec, M. Shao, N. Govind, and C. Yang. 2017. "Efficient Block Preconditioned Eigensolvers for Linear Response Time-dependent Density Functional Theory." Computer Physics Communications 221. PNNL-SA-114405. doi:10.1016/j.cpc.2017.07.017
Xie J, M McClellan, R Sun, SC Kohale, N Govind, and WL Hase. 2015. "Direct Dynamics Simulation of Dissociation of the [CH3--I--OH]- Ion-Molecule Complex." Journal of Physical Chemistry A 119(5):817-825. doi:10.1021/jp511898y
Zhang Y, S Mukamel, M Khalil, and N Govind. 2015. "Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory." Journal of Chemical Theory and Computation. doi:10.1021/acs.jctc.5b00763