Valence and Core-Level Excited State and Magnetic Resonance Spectroscopy Studies of Molecules and Materials in Complex Environments
EMSL Project ID
48614
Abstract
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
2014-10-01
End Date
2015-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory
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
Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory
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
Efficient Algorithms for Estimating the Absorption Spectrum within Linear Response TDDFT
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
Excited State Absorption from Real-Time Time-Dependent Density Functional Theory
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
Electronic and Chemical State of Aluminum from the Single- (K) and Double-Electron Excitation (KLII&III, KLI) X-ray Absorption Near-Edge Spectra of α-Alumina, Sodium Aluminate, Aqueous Al3+·(H2O)6, and Aqueous Al(OH)4–
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
Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited
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
Direct Dynamics Simulation of Dissociation of the [CH3--I--OH]− Ion–Molecule Complex
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