Valence and Core-Level Excited State Spectroscopy and Dynamics and Magnetic Resonance Spectroscopy Studies of Molecules and Materials in Complex Environments
EMSL Project ID
50088
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
2017-10-02
End Date
2020-05-12
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Andersen A., M.H. Khalil, R.W. Schoenlein, Y. Zhang, N. Govind, A. Cordones-Hahn, and K. Hong, et al. 2018. "A Comprehensive Experimental and Computational Spectroscopic Study of Hexacyanoferrate Complexes in Water: from the Infrared to X-ray Wavelengths." Journal of Physical Chemistry B 122, no. 19:5075-5086. PNNL-SA-131330. doi:10.1021/acs.jpcb.7b12532
Galib M., G.K. Schenter, C.J. Mundy, N. Govind, and J.L. Fulton. 2018. "Unraveling the Spectral Signatures of Solvent Ordering in K-edge XANES of Aqueous Na+." Journal of Chemical Physics 149, no. 12:Article Number 124503. PNNL-SA-131808. doi:10.1063/1.5024568
Ghosh S., J.C. Asher, L. Gagliardi, C.J. Cramer, and N. Govind. 2019. "A Semiempirical Effective Hamiltonian Based Approach for Analyzing Excited State Wave Functions and Computing Excited State Absorption Spectra Using Real-Time Dynamics." Journal of Chemical Physics 150, no. 10:Article No. 104103. PNNL-SA-135100. doi:10.1063/1.5061746
March A.M., G. Doumy, A. Andersen, A. Al Haddad, Y. Kumagai, M. Tu, and J. Bang, et al. 2019. "Elucidation of the Photoaquation Reaction Mechanism in Ferrous Hexacyanide using Synchrotron X-rays with Sub-Pulse-Duration Sensitivity." Journal of Chemical Physics 151, no. 14:Article Number 144306. PNNL-SA-144898. doi:10.1063/1.5117318
Murugesan V., J. Cho, N. Govind, A. Andersen, M.J. Olszta, K. Han, and G. Li, et al. 2019. "Lithium Insertion Mechanism in Iron Fluorides prepared by Catalytic Decomposition of Fluoropolymer." ACS Applied Energy Materials 2. PNNL-SA-138144. doi:10.1021/acsaem.8b01983
Nascimento da Silva D.R., Y. Zhang, U. Bergmann, and N. Govind. 2020. "Near-edge X-ray absorption fine structure spectroscopy of heteroatomic core-hole states as a probe for nearly indistinguishable chemical environments." Journal of Physical Chemistry Letters 11, no. 2:556-561. PNNL-SA-149590. doi:10.1021/acs.jpclett.9b03500
Scher J.A., N. Govind, and A. Chakraborty. 2020. "Evidence of Skewness and Sub-Gaussian Character in Temperature-Dependent Distributions of One Million Electronic Excitation Energies in PbS Quantum Dots." Journal of Physical Chemistry Letters 11, no. 3:986-992. PNNL-SA-148916. doi:10.1021/acs.jpclett.9b03103
Singh N., M. Nguyen, D. Cantu Cantu, B.L. Mehdi, N.D. Browning, J.L. Fulton, and M. Balasubramanian, et al. 2018. "Carbon-supported Pt during aqueous phenol hydrogenation with and without applied electrical potential: X-ray absorption and theoretical studies of structure and adsorbates." Journal of Catalysis 368. PNNL-SA-136451. doi:10.1016/j.jcat.2018.09.021
Zhang Y., U. Bergmann, R.W. Schoenlein, M.H. Khalil, and N. Govind. 2019. "Double Core Hole Valence-to-Core X-ray Emission Spectroscopy: A Theoretical Exploration Using Time-Dependent Density Functional Theory." Journal of Chemical Physics 151, no. 14:Article Number 144114. PNNL-SA-143614. doi:10.1063/1.5111141