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Fundamental and Computational Sciences Directorate

Staff information

Niri

Niri Govind

Chemical Physics Theory Team
Physicist
Pacific Northwest National Laboratory
PO Box 999
MSIN: K8-91
Richland, WA 99352

Research Interests

  • Development and implementation of electronic structure theory (DFT/TDDFT, GW/BSE) and semi-empirical methods.
  • Real-time TDDFT, ultrafast and excited state dynamics.
  • Computational spectroscopies (UV/Vis, Raman, NMR, X-ray).
  • Ab initio and classical molecular dynamics.
  • Applications of electronic structure methods to problems in chemical physics, catalysis, materials science, excited-state studies in molecules and materials.
  • Geometry optimization and transition state search algorithms.
  • Embedding methods, multi-physics approaches.
  • Orbital-free DFT.
  • Linear-scaling electronic structure methods.

Education and Credentials

  • Postdoctoral Fellow, Department of Chemistry, UCLA, Los Angeles, CA
  • Ph.D., Physics, McGill University, Montreal, Canada
  • M.S., Physics, Indian Institute of Technology, Madras, India

PNNL Publications

2021

  • Biasin E., D.R. Nascimento da Silva, B.I. Poulter, B. Abraham, K. Kunnus, A.T. Garcia-Esparza, and S.H. Nowak, et al. 2021. "Revealing the bonding of solvated Ru complexes with valence-to-core resonant inelastic x-ray scattering." Chemical Science 12, no. 10:3713-3725. PNNL-SA-156912. doi:10.1039/d0sc06227h
  • Biasin E., Z.W. Fox, A. Andersen, K. Ledbetter, K.S. Kjaer, R. Alonso-Mori, and J. Carlstad, et al. 2021. "Direct observation of coherent femtosecond solvent reorganization coupled to intramolecular electron transfer." Nature Chemistry 13. PNNL-SA-153682. doi:10.1038/s41557-020-00629-3
  • Cavaletto S., D.R. Nascimento, Y. Zhang, N. Govind, and S. Mukamel. 2021. "Resonant Stimulated X-ray Raman Spectroscopy of Mixed-Valence Manganese Complexes." Journal of Physical Chemistry Letters 12, no. 25:5925-5931. PNNL-SA-161364. doi:10.1021/acs.jpclett.1c01190
  • Gu B., S. Cavaletto, D.R. Nascimento, M. Khalil, N. Govind, and S. Mukamel. 2021. "Manipulating valence and core electronic excitations of a transition-metal complex using UV/Vis and X-ray cavities." Chemical Science 12, no. 23:8088-8095. PNNL-SA-160949. doi:10.1039/D1SC01774H
  • Kowalski K., R.A. Bair, N.P. Bauman, J.S. Boschen, E.J. Bylaska, J.A. Daily, and W.A. de Jong, et al. 2021. "From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape." Chemical Reviews 121, no. 8:4962-4998. PNNL-SA-147110. doi:10.1021/acs.chemrev.0c00998
  • Lian P., Z. Mou, C.J. Cooper, R.C. Johnston, S.C. Brooks, B. Gu, and N. Govind, et al. 2021. "Mechanistic Investigation of Dimethylmercury Formation Mediated by a Sulfide Mineral Surface." Journal of Physical Chemistry A 125, no. 24:5397-5405. PNNL-SA-146897. doi:10.1021/acs.jpca.1c04014
  • Liekhus-Schmaltz C.E., P.J. Ho, R.B. Weakly, A. Aquila, R.W. Schoenlein, M. Khalil, and N. Govind. 2021. "Ultrafast X-ray Pump X-ray Probe Transient Absorption Spectroscopy: A Computational Study and Proposed Experiment Probing Core-Valence Electronic Correlations in Solvated Complexes." Journal of Chemical Physics 154, no. 21:214107. PNNL-SA-160027. doi:10.1063/5.0047381
  • Ligare M.R., K.A. Morrison, M. Hewitt, J. Reveles Ramirez, N. Govind, H. Hernandez, and E.S. Baker, et al. 2021. "Ion Mobility Spectrometry Characterization of the Intermediate Hydrogen-Containing Gold Cluster Au7(PPh3)7H52+." Journal of Physical Chemistry Letters 12, no. 10:2502-2508. PNNL-SA-158635. doi:10.1021/acs.jpclett.0c03664
  • Nascimento da Silva D.R., E. Biasin, B.I. Poulter, M. Khalil, D. Sokaras, and N. Govind. 2021. "Resonant inelastic x-ray scattering calculations of transition metal complexes within a simplified time-dependent density functional theory framework." Journal of Chemcial Theory and Computation 17, no. 5:3031-3038. PNNL-SA-158730. doi:10.1021/acs.jctc.1c00144
  • Segatta F., A. Nenov, D.R. Nascimento da Silva, N. Govind, S. Mukamel, and M. Garavelli. 2021. "iSPECTRON: a simulation interface for linear and nonlinear spectra with ab-initio quantum chemistry software." Journal of Computational Chemistry 42, no. 9:644-659. PNNL-SA-156757. doi:10.1002/jcc.26485
  • Song H., V.M. Freixas, S. Fernandez-Alberti, A.J. White, Y. Zhang, S. Mukamel, and N. Govind, et al. 2021. "An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem." Journal of Chemical Theory and Computation 17, no. 6:3629-3643. PNNL-SA-159312. doi:10.1021/acs.jctc.1c00131
  • Walz K., C.H. Chang, M.P. Hanrahan, J. Yang, D. Tofan, W. Holden, and N. Govind, et al. 2021. "Surface Functionalization of Black Phosphorus with Nitrenes: Identification of P=N Bonds Using Isotopic Labeling." Angewandte Chemie International Edition 60, no. 16:9127-9134. PNNL-SA-156794. doi:10.1002/anie.202016033

2020

  • Apra E., E.J. Bylaska, W.A. De Jong, N. Govind, K. Kowalski, T.P. Straatsma, and M. Valiev, et al. 2020. "NWChem: Past, Present, and Future." The Journal of Chemical Physics 152, no. 18:184102. PNNL-SA-151542. doi:10.1063/5.0004997
  • Holden W.M., E.P. Jahrman, N. Govind, and J. Seidler. 2020. "Probing Sulfur Chemical and Electronic Structure with Experimental Observation and Quantitative Theoretical Prediction of Ka and Valence-to-Core Kß X-ray Emission Spectroscopy." Journal of Physical Chemistry A 124, no. 26:5415-5434. PNNL-SA-148445. doi:10.1021/acs.jpca.0c04195
  • Jahrman E.P., W.M. Holden, N. Govind, J.J. Kas, J. Rana, L.J. Piper, and C. Siu, et al. 2020. "Valence-to-core X-ray Emission Spectroscopy of Vanadium Oxide and Lithiated Vanadyl Phosphate Materials." Journal of Materials Chemistry A 8, no. 32:16332-16344. PNNL-SA-148422. doi:10.1039/d0ta03620j
  • Li X., N. Govind, C. Isborn, A.E. DePrince, and K.A. Lopata. 2020. "Real-Time Time-Dependent Electronic Structure Theory." Chemical Reviews 120, no. 18:9951-9993. PNNL-SA-152325. doi:10.1021/acs.chemrev.0c00223
  • 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
  • Poulter B.I., E. Biasin, C.E. Liekhus-Schmaltz, C. Arrell, S. Augustin, C. Cirelli, and A. Cordones-Hahn, et al. 2020. "Ultrafast Charge Transfer and Electron Delocalization in a Cyanide-Bridged Ru-Ru Dimer Investigated with Femtosecond Transient X-Ray and IR Spectroscopies." In International Conference on Ultrafast Phenomena, November 16-19, 2020, Washington, DC. OSA Technical Digest, Paper No. Th1A.4. Washington, District Of Columbia:Optical Society of America. PNNL-SA-155150. doi:10.1364/UP.2020.Th1A.4
  • Prange M.P., N. Govind, and S.N. Kerisit. 2020. "Ab initio calculations of the rate of carrier trapping and release at dopant sites in NaI: Tl beyond the harmonic approximation." Physical Review. B, Condensed Matter and Materials Physics 101, no. 2:Article No. 024304. PNNL-SA-145002. doi:10.1103/PhysRevB.101.024304
  • 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
  • Song H., S.A. Fischer, Y. Zhang, C. Cramer, S. Mukamel, N. Govind, and S. Tretiak. 2020. "First Principles Nonadiabatic Excited-State Molecular Dynamics in NWChem." Journal of Chemical Theory and Computation 16, no. 10:6418-6427. PNNL-SA-152225. doi:10.1021/acs.jctc.0c00295
  • Wiedner E.S., A. Andersen, B. Ginovska, and N. Govind. 2020. Artificial Photosynthesis with Next Generation Molecular Catalysts. PNNL-30461. Richland, WA: Pacific Northwest National Laboratory. Artificial Photosynthesis with Next Generation Molecular Catalysts

2019

  • Andersen A., N. Rajput, K. Han, H. Pan, N. Govind, K.A. Persson, and K.T. Mueller, et al. 2019. "Structure and Dynamics of Polysulfide Clusters in a Nonaqueous Solvent Mixture of 1,3-dioxolane and 1,2-dimethoxyethane." Chemistry of Materials 31, no. 7:pp 2308-2319. PNNL-SA-141178. doi:10.1021/acs.chemmater.8b03944
  • Bruner A.S., S. Cavaletto, N. Govind, and S. Mukamel. 2019. "Resonant X-ray Sum-Frequency-Generation Spectroscopy of K-edges in Acetyl Fluoride." Journal of Chemical Theory and Computation 15, no. 12:6832-6839. PNNL-SA-144810. doi:10.1021/acs.jctc.9b00642
  • Colby S.M., D.G. Thomas, J. Nunez, D.J. Baxter, K.R. Glaesemann, J.M. Brown, and M.A. Pirrung, et al. 2019. "ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries." Analytical Chemistry 91, no. 7:4346-4356. PNNL-SA-138476. doi:10.1021/acs.analchem.8b04567
  • 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
  • Ligare M.R., J.U. Reveles Ramirez, N. Govind, G.E. Johnson, and J. Laskin. 2019. "Influence of Interligand Interactions and Core-Charge Distribution on Gold Cluster Stability: Enthalpy vs Entropy." Journal of Physical Chemistry C 123, no. 40:24899-24911. PNNL-SA-136687. doi:10.1021/acs.jpcc.9b06597
  • 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 Fluoride Nanoparticles Prepared by Catalytic Decomposition of Fluoropolymer." ACS Applied Energy Materials 2, no. 3:1832-1843. PNNL-SA-138144. doi:10.1021/acsaem.8b01983
  • 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

2018

  • Apra E., A. Bhattarai, K.T. Crampton, E.J. Bylaska, N. Govind, W.P. Hess, and P.Z. El-Khoury. 2018. "Time Domain Simulations of Single Molecule Raman Scattering." Journal of Physical Chemistry A 122, no. 37:7437-7442. PNNL-SA-135554. doi:10.1021/acs.jpca.8b05912
  • 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
  • Henzler K., E. Fetisov, M. Galib, M.D. Baer, B.A. Legg, C. Borca, and J.M. Xto, et al. 2018. "Supersaturated calcium carbonate solutions are classical." Science Advances 4, no. 1:eaao6283. PNNL-SA-128147. doi:10.1126/sciadv.aao6283
  • Hou G., N. Govind, S.S. Xantheas, and X. Wang. 2018. "Deviation from the trans-Effect in Ligand-Exchange Reactions of Zeise’s Ions PtCl3(C2H4)- with Heavier Halides (Br-, I-)." Journal of Physical Chemistry A 122, no. 5:1209-1214. PNNL-SA-129320. doi:10.1021/acs.jpca.7b10808
  • Kanzler C.R., P. Lian, E.L. Trainer, X. Yang, N. Govind, J.M. Parks, and A.M. Graham. 2018. "Emerging Investigator Series: Methylmercury Speciation and Dimethylmercury Production in Sulfidic Solutions." Environmental Science Processes & Impacts 20, no. 4:584-594. PNNL-SA-130738. doi:10.1039/C7EM00533D
  • Ross M., A. Andersen, Z.W. Fox, Y. Zhang, K. Hong, J. Lee, and A. Cordones-Hahn, et al. 2018. "Comprehensive Experimental and Computational Spectroscopic Study of Hexacyanoferrate Complexes in Water: From Infrared to X-ray Wavelengths." Journal of Physical Chemistry B 122, no. 19:5075-5086. PNNL-SA-131330. doi:10.1021/acs.jpcb.7b12532
  • Singh N., M. Nguyen, D. Cantu Cantu, B.L. Mehdi, N.D. Browning, J.L. Fulton, and J. Zheng, 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
  • Yesiltepe Y., J. Nunez, S.M. Colby, D.G. Thomas, M.I. Borkum, P.N. Reardon, and N.M. Washton, et al. 2018. "An automated framework for NMR chemical shift calculations of small organic molecules." Journal of Cheminformatics 10. PNNL-SA-137588. doi:10.1186/s13321-018-0305-8
  • Yuan Q., Z. Yang, R. Li, W.J. Transue, Z. Li, L. Jiang, and N. Govind, et al. 2018. "Magnetic-bottle and velocity-map imaging photoelectron spectroscopy of APS- (A = C14H10 or anthracene): electron structure, spin-orbit coupling of APS·, and dipole-bound state of APS-." Chinese Journal of Chemical Physics 31, no. 4:463-470. PNNL-SA-135150. doi:10.1063/1674-0068/31/cjcp1805114

2017

  • Agrachev M., S. Antonello, T. Dainese, M. Ruzzi, A. Zoleo, E. Apra, and N. Govind, et al. 2017. "Magnetic Ordering in Gold Nanoclusters." ACS Omega 2, no. 6:2607-2617. PNNL-SA-125554. doi:10.1021/acsomega.7b00472
  • Bowman D.N., J.C. Asher, S.A. Fischer, C. Cramer, and N. Govind. 2017. "Excited-State Absorption in Tetrapyridyl Porphyrins: Comparing Real-Time and Quadratic- Response Time-Dependent Density Functional Theory." Physical Chemistry Chemical Physics. PCCP 19, no. 40:27452-27462. PNNL-SA-124770. doi:10.1039/C7CP04567K
  • Fischer S.A., E. Apra, N. Govind, W.P. Hess, and P.Z. El-Khoury. 2017. "Non-Equilibrium Chemical Effects in Single Molecule SERS Revealed by ab initio Molecular Dynamics Simulations." Journal of Physical Chemistry A 121, no. 6:1344-1350. PNNL-SA-122695. doi:10.1021/acs.jpca.6b12156
  • Galib M., M.D. Baer, L.B. Skinner, C.J. Mundy, T. Huthwelker, G.K. Schenter, and C.J. Benmore, et al. 2017. "Revisiting the hydration structure of aqueous Na+." Journal of Chemical Physics 146, no. 8:084504. PNNL-SA-122600. doi:10.1063/1.4975608
  • Ghosh S., A. Andersen, L. Gagliardi, C.J. 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, no. 9:4410-4420. PNNL-SA-126881. doi:10.1021/acs.jctc.7b00618
  • Mortensen D.R., G.T. Seidler, J.J. 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, no. 12:Article No. 125136. PNNL-SA-128877. doi:10.1103/PhysRevB.96.125136
  • Nayyar I.H., S.E. Chamberlin, T.C. Kaspar, N. Govind, S.A. Chambers, and P.V. Sushko. 2017. "Effect of doping and chemical ordering on the optoelectronic properties of complex oxides: Fe2O3-V2O3 solid solutions and hetero-structures." Physical Chemistry Chemical Physics. PCCP 19, no. 2:1097-1107. PNNL-SA-122741. doi:10.1039/C6CP06087K
  • Peng B., N. Govind, E. Apra, M. Klemm, J.R. Hammond, and K. Kowalski. 2017. "Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes." Journal of Physical Chemistry A 121, no. 6:1328-1335. PNNL-SA-122228. doi:10.1021/acs.jpca.6b10874
  • 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
  • Vu L., N. Govind, and C. Yang. 2017. "A Fresh Math Perspective Opens New Possibilities for Computational Chemistry." LBNL News and Publications. PNNL-SA-126354.
  • 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, no. 9:5969-5978. PNNL-SA-125728. doi:10.1039/c7sc01347g
  • Zheng X., R.S. Renslow, M.M. Makola, I.K. Webb, L. Deng, D.G. Thomas, and N. Govind, et al. 2017. "Structural Elucidation of cis/trans Dicaffeoylquinic Acid Photoisomerization Using Ion Mobility Spectrometry-Mass Spectrometry." The Journal of Physical Chemistry Letters 8, no. 7:1381-1388. PNNL-SA-123119. doi:10.1021/acs.jpclett.6b03015

2016

  • Fischer S.A., T.W. Ueltschi, P.Z. El-Khoury, A.L. Mifflin, W.P. Hess, H. Wang, and C.J. Cramer, et al. 2016. "Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C-H Region of DMSO as a Case Study." Journal of Physical Chemistry B 120, no. 8:1429-1436. PNNL-SA-109387. doi:10.1021/acs.jpcb.5b03323
  • Graham T., R.S. Renslow, N. Govind, and S.R. Saunders. 2016. "Precursor Ion-Ion Aggregation in the Brust-Schiffrin Synthesis of Alkanethiol Nanoparticles." Journal of Physical Chemistry C 120, no. 35:19837-19847. PNNL-SA-117643. doi:10.1021/acs.jpcc.6b06155
  • Hu H., Y. Zhao, J.R. Hammond, E.J. Bylaska, E. Apra, H.J. van Dam, and J. Li, et al. 2016. "Theoretical studies of the global minima and polarizabilities of small lithium clusters." Chemical Physics Letters 644. PNNL-SA-107717. doi:10.1016/j.cplett.2015.11.049
  • Nandipati G., N. Govind, A. Andersen, and A. Rohatgi. 2016. "Self-Learning Kinetic Monte Carlo Simulations of Al Diffusion in Mg." Journal of Physics: Condensed Matter 28, no. 15:Article No. 155001. PNNL-SA-111640. doi:10.1088/0953-8984/28/15/155001
  • Ueltschi T.W., S.A. Fischer, E. Apra, A.N. Tarnovsky, N. Govind, P.Z. El-Khoury, and W.P. Hess. 2016. "Time-Domain Simulations of Transient Species in Experimentally Relevant Environments." Journal of Physical Chemistry A 120, no. 4:556-561. PNNL-SA-114738. doi:10.1021/acs.jpca.5b11710

2015

  • Autschbach J., N. Govind, R. Atta Fynn, E.J. Bylaska, J.H. Weare, and W.A. de Jong. 2015. "Computational Tools for Predictive Modeling of Properties in Complex Actinide Systems." In Computational Methods in Lanthanide and Actinide Chemistry, edited by M Dolg. 299-342. Hoboken, New Jersey:John Wiley & Sons, Inc. PNNL-SA-101465.
  • Brabec J., L. Lin, M. Shao, N. Govind, C. Yang, Y. Saad, and E. Ng. 2015. "Efficient Algorithms for Estimating the Absorption Spectrum within Linear Response TDDFT." Journal of Chemical Theory and Computation 11, no. 11:5197-5208. PNNL-SA-111736. doi:10.1021/acs.jctc.5b00887
  • Chatterjee S., A.E. Norton, M.K. Edwards, J.M. Peterson, S.D. Taylor, S.A. Bryan, and A. Andersen, et al. 2015. "Highly Selective Colorimetric and Luminescence Response of a Square-Planar Platinum(II) Terpyridyl Complex to Aqueous TcO4?." Inorganic Chemistry 54, no. 20:9914-9923. PNNL-SA-110957. doi:10.1021/acs.inorgchem.5b01664
  • Clark R.A., B.K. McNamara, C.J. Barinaga, J.M. Peterson, N. Govind, A. Andersen, and D.G. Abrecht, et al. 2015. "Electron Ionization Mass Spectrum of Tellurium Hexafluoride." Inorganic Chemistry 54, no. 10:4821-4826. PNNL-SA-108119. doi:10.1021/acs.inorgchem.5b00342
  • Fischer S.A., C.J. Cramer, and N. Govind. 2015. "Excited State Absorption from Real-Time Time-Dependent Density Functional Theory." Journal of Chemical Theory and Computation 11, no. 9:4294-4303. PNNL-SA-110591. doi:10.1021/acs.jctc.5b00473
  • Fulton J.L., N. Govind, T. Huthwelker, E.J. Bylaska, A. Vjunov, S. Pin, and T.D. Smurthwaite. 2015. "Electronic and Chemical State of Aluminum from the Single- (K) and Double-Electron Excitation (KLII&III, KLI) X-Ray Absorption Near-Edge Spectra of a-Alumina, Sodium Aluminate, Aqueous Al3+·(H2O)6, and Aqueous Al(OH)4-." Journal of Physical Chemistry B 119, no. 26:8380-8388. PNNL-SA-106742. doi:10.1021/jp511602n
  • Moore B., H. Sun, N. Govind, K. Kowalski, and J. Autschbach. 2015. "Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited." Journal of Chemical Theory and Computation 11, no. 7:3305-3320. PNNL-SA-109353. doi:10.1021/acs.jctc.5b00335
  • Qi J., N. Govind, and M. Anantram. 2015. "The Role of Cytosine Methylation on Charge Transport through a DNA Strand." Journal of Chemical Physics 143, no. 9:Article No. 094306. PNNL-SA-106687. doi:10.1063/1.4929909
  • Tussupbayev S., N. Govind, K.A. Lopata, and C.J. Cramer. 2015. "Comparison of real-time and linear-response time-dependent density functional theories for molecular chromophores ranging from sparse to high densities of states." Journal of Chemical Theory and Computation 11, no. 3:1102-1109. PNNL-SA-104959. doi:10.1021/ct500763y
  • Vijayakumar M., N. Govind, B. Li, X. Wei, Z. Nie, S. Thevuthasan, and V.L. Sprenkle, et al. 2015. "Aqua-vanadyl ion interaction with NafionŽ membranes." Frontiers in Energy Research 3. PNNL-SA-108088. doi:10.3389/fenrg.2015.00010
  • Vjunov A., J.L. Fulton, T. Huthwelker, S. Pin, D. Mei, G.K. Schenter, and N. Govind, et al. 2015. "Correction to “Quantitatively probing the Al distribution in zeolites”." Journal of the American Chemical Society 137, no. 6:2409. PNNL-SA-107353. doi:10.1021/ja513077w
  • Xie J., M. McClellan, R. Sun, S.C. Kohale, N. Govind, and W.L. Hase. 2015. "Direct Dynamics Simulation of Dissociation of the [CH3--I--OH]- Ion-Molecule Complex." Journal of Physical Chemistry A 119, no. 5:817-825. PNNL-SA-106956. 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 11, no. 12:5804-5809. PNNL-SA-112093. doi:10.1021/acs.jctc.5b00763

2014

  • Govind N., and W.A. De Jong. 2014. "Simulating Cl K-edge X-ray absorption spectroscopy in MCl62- (M= U, Np, Pu) complexes and UOCl5- using time-dependent density functional theory." Theoretical Chemistry Accounts 133, no. 4:1-7. PNNL-SA-98444. doi:10.1007/s00214-014-1463-z
  • Hu H., K. Bhaskaran-Nair, E. Apra, N. Govind, and K. Kowalski. 2014. "Toward enabling large-scale open-shell equation-of-motion coupled cluster calculations: triplet states of ß-carotene." Journal of Physical Chemistry A 118, no. 39:9087-9093. PNNL-SA-101464. doi:10.1021/jp5021214
  • Vijayakumar M., N. Govind, E.D. Walter, S.D. Burton, A.K. Shukla, A. Devaraj, and J. Xiao, et al. 2014. "Molecular Structure and Stability of Dissolved Lithium Polysulfide Species." Physical Chemistry Chemical Physics. PCCP 16, no. 22:10923-10932. PNNL-SA-99942. doi:10.1039/c4cp00889H
  • Vjunov A., J.L. Fulton, T. Huthwelker, S. Pin, D. Mei, G.K. Schenter, and N. Govind, et al. 2014. "Quantitatively Probing the Al Distribution in Zeolites." Journal of the American Chemical Society 136, no. 23:8296-8306. PNNL-SA-100687. doi:10.1021/ja501361v
  • Zhang Y., J. Biggs, N. Govind, and S. Mukamel. 2014. "Monitoring Long-Range Electron Transfer Pathways in Proteins by Stimulated Attosecond Broadband X-ray Raman Spectroscopy." The Journal of Physical Chemistry Letters 5, no. 21:3656-3661. PNNL-SA-102075. doi:10.1021/jz501966h

2013

  • Biggs J.D., Y. Zhang, D. Healion, N. Govind, and S. Mukamel. 2013. "Dissecting X-Ray Raman Resonances Using Four-Wave Mixing." In Proceedings of the XVIIIth International Conference on Ultrafast Phenomena, July 8-13, 2012, Lausanne, Switzerland, 41, 05040-1 to 05040-3. Les Ulis:EDP Sciences. PNNL-SA-89220. doi:10.1051/epjconf/20134105040
  • Chamberlin S.E., Y. Wang, K.A. Lopata, T.C. Kaspar, A. Cohn, D.R. Gamelin, and N. Govind, et al. 2013. "Optical Absorption and Spectral Photoconductivity in a-(Fe1-xCrx)2O3 Solid-Solution Thin Films." Journal of Physics: Condensed Matter 25, no. 39:392002. PNNL-SA-95698. doi:10.1088/0953-8984/25/39/392002
  • Fitzgerald G., and N. Govind. 2013. Applications of Molecular Modeling to Challenges in Clean Energy. ACS Symposium Series. Washington Dc:American Chemical Society. PNNL-SA-96218.
  • Lopata K.A., and N. Govind. 2013. "Near and Above Ionization Electronic Excitations with Non-Hermitian Real-Time Time-Dependent Density Functional Theory." Journal of Chemical Theory and Computation 9, no. 11:4939-4946. PNNL-SA-97859. doi:10.1021/ct400569s
  • Odoh S.O., N. Govind, G. Schreckenbach, and W.A. De Jong. 2013. "Cation-Cation Interactions in [(UO2)2(OH)n](4-n) Complexes." Inorganic Chemistry 52, no. 19:11269-11279. PNNL-SA-96382. doi:10.1021/ic4015338
  • Prange M.P., R.M. Van Ginhoven, N. Govind, and F. Gao. 2013. "Formation, stability and mobility of self-trapped excitations in NaI and NaI1-xTIx from first principles." Physical Review. B, Condensed Matter and Materials Physics 87, no. 11:Article No. 115101. PNNL-SA-89847. doi:10.1103/PhysRevB.87.115101
  • Rainbolt J.E., A.B. Padmaperuma, N. Govind, and D.J. Gaspar. 2013. "Substituent effects on the geometric and electronic properties of tetracyano-p-quinodimethane (TCNQ): A theoretical study." Molecular Simulation 39, no. 5:350-356. PNNL-SA-86292.
  • Silverstein D.W., N. Govind, H.J. van Dam, and L. Jensen. 2013. "Simulating one-photon absorption and resonance Raman scattering spectra using analytical excited state energy gradients within time-dependent density functional theory." Journal of Chemical Theory and Computation 9, no. 12:5490-5503. PNNL-SA-98118. doi:10.1021/ct4007772
  • Tecmer P., N. Govind, K. Kowalski, W.A. De Jong, and L. Visscher. 2013. "Reliable Modeling of the Electronic Spectra of Realistic Uranium Complexes." Journal of Chemical Physics 139, no. 3:Article No. 034301. PNNL-SA-94589. doi:10.1063/1.4812360
  • Van Kuiken B.E., M. Valiev, S.L. Daifuku, C. Bannan, M.L. Strader, H. Cho, and N. Huse, et al. 2013. "Simulating Ru L3-edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers." Journal of Physical Chemistry A 117, no. 21:4444-4454. PNNL-SA-91804.
  • Wang Y., K.A. Lopata, S.A. Chambers, N. Govind, and P.V. Sushko. 2013. "Optical absorption and band gap reduction in (Fe1-xCrx)2O3 solid solutions: A first-principles study." Journal of Physical Chemistry C 117, no. 48:25504-25512. PNNL-SA-94739. doi:10.1021/jp407496w
  • Yang L., D. Tunega, L. Xu, N. Govind, R. Sun, R. Taylor, and H. Lischka, et al. 2013. "Comparison of Cluster, Slab, and Analytic Potential Models for the Dimethyl Methylphosphonate (DMMP)/TiO2 (110) Intermolecular Interaction." Journal of Physical Chemistry C 117, no. 34:17613-17622. PNNL-SA-87274. doi:10.1021/jp404898v

2012

  • Brabec J., K. Bhaskaran-Nair, N. Govind, J. Pittner, and K. Kowalski. 2012. "Communication: Application of state-specific multireference coupled cluster methods to core-level excitations." Journal of Chemical Physics 137, no. 17:Article No.171101. PNNL-SA-90515. doi:10.1063/1.4764355
  • Healion D., Y. Zhang, J.D. Biggs, N. Govind, and S. Mukamel. 2012. "Entangled valence electron-hole dynamics revealed by stimulated attosecond x-ray Raman scattering." Journal of Physical Chemistry Letters 3, no. 17:2326-2331. PNNL-SA-88270. doi:10.1021/jz300981w
  • Hou G., H. Wen, K.A. Lopata, W. Zheng, K. Kowalski, N. Govind, and X.B. Wang, et al. 2012. "A Combined Gas-Phase Photoelectron Spectroscopic and Theoretical Study of Zeise's Anion and Its Bromine and Iodine Analogues." Angewandte Chemie International Edition 51, no. 26:6356-6360. PNNL-SA-86382. doi:10.1002/anie.201201959
  • Lopata K.A., B.E. Van Kuiken, M. Khalil, and N. Govind. 2012. "Linear-response and real-time time-dependent density functional theory studies of core-level near-edge x-ray absorption." Journal of Chemical Theory and Computation 8, no. 9:3284-3292. PNNL-SA-88981.
  • Refaely-Abramson S., S. Sharifzadeh, N. Govind, J. Autschbach, J.B. Neaton, R. Baer, and L. Kronik. 2012. "Quasiparticle spectra from a nonempirical optimally tuned range-separated hybrid density functional." Physical Review Letters 109, no. 22:Article No. 226405. PNNL-SA-86302. doi:10.1103/PhysRevLett.109.226405
  • Reslan R., K.A. Lopata, C.D. Arntsen, N. Govind, and D. Neuhauser. 2012. "Electron transfer beyond the static picture: A TDDFT/TD-ZINDO study of a pentacene dimer." Journal of Chemical Physics 137, no. 22:Article No. 22A502. PNNL-SA-86069. doi:10.1063/1.4729047
  • Stein T., J. Autschbach, N. Govind, L. Kronik, and R. Baer. 2012. "Curvature and Frontier Orbital Energies in Density Functional Theory." Journal of Physical Chemistry Letters 3, no. 24:3740-3744. PNNL-SA-89902. doi:10.1021/jz3015937
  • Zhang Y., J.D. Biggs, D. Healion, N. Govind, and S. Mukamel. 2012. "Core and Valence Excitations in Resonant X-ray Spectroscopy using Restricted Excitation Window Time-dependent Density Functional Theory." Journal of Chemical Physics 137, no. 19:Article No. 194306. PNNL-SA-90759. doi:10.1063/1.4766356

2011

  • Ali N., S. Krishnamoorthy, N. Govind, and B.J. Palmer. 2011. "A Redundant Communication Approach to Scalable Fault Tolerance in PGAS Programming Models." In Proceedings of the19th Euromicro International Conference on Parallel, Distributed and Network-Based Processing (PDP 2011), February 9-11, 2011, Ayia Napa, Cyprus, 24-31. Los Alamitos, California:IEEE Computer Society. PNNL-SA-75835.
  • Ali N., S. Krishnamoorthy, N. Govind, K. Kowalski, and P. Sadayappan. 2011. "Application-Specific Fault Tolerance via Data Access Characterization." In Proceedings of the 17th International European Conference on Parallel and Distributed Computing, (Euro-Par 2011), August 29-September 2, 2011, Bordeaux, France. Lecture Notes in Computer Science, edited by E Jeannot, R Namyst and J Roman, 6853, 340-352. Berlin:Springer-Verlag. PNNL-SA-79368. doi:10.1007/978-3-642-23397-5
  • Andersen A., N. Govind, and L. Subramanian. 2011. "Theoretical Study of the Mechanism Behind the para-Selective Nitration of Toluene in Zeolite H-Beta." In Industrial Applications of Molecular Simulations, edited by Marc Meunier. 1-22. Boca Raton, Florida:CRC Press. PNNL-SA-76439.
  • Aquino F.W., N. Govind, and J. Autschbach. 2011. "Scalar relativistic computations of nuclear magnetic shielding and g-shifts with the zeroth-order regular approximation and range-separated hybrid density functionals." Journal of Chemical Theory and Computation 7, no. 10:3278-3292. PNNL-SA-80687. doi:10.1021/ct200408j
  • Campbell C.T., A.K. Datye, G.A. Henkelman, R.F. Lobo, W.F. Schneider, L.D. Spicer, and W.T. Tysoe, et al. 2011. EMSL and Institute for Integrated Catalysis (IIC) Catalysis Workshop. PNNL-20426. Richland, WA: Pacific Northwest National Laboratory. EMSL and Institute for Integrated Catalysis (IIC) Catalysis Workshop
  • Govind N., E.J. Bylaska, W.A. De Jong, K. Kowalski, T. Straatsma, M. Valiev, and H.J. van Dam. 2011. "NWChem." In Encyclopedia of Parallel Computing, edited by D Padua. 1345-1353. New York, New York:Springer. PNNL-SA-75220.
  • Govind N., K.A. Lopata, R.J. Rousseau, A. Andersen, and K. Kowalski. 2011. "Visible Light Absorption of N-Doped TiO2 Rutile Using (LR/RT)-TDDFT and Active Space EOMCCSD Calculations." The Journal of Physical Chemistry Letters 2, no. 21:2696-2701. PNNL-SA-82229. doi:10.1021/jz201118r
  • Lopata K.A., and N. Govind. 2011. "Modeling fast electron dynamics with real-time time-dependent density functional theory: application to small molecules and chromophores." Journal of Chemical Theory and Computation 7, no. 5:1344-1355. PNNL-SA-78077. doi:10.1021/ct200137z
  • Lopata K.A., R. Reslan, M.I. Kowalska, D. Neuhauser, N. Govind, and K. Kowalski. 2011. "Excited-state studies of polyacenes: A comparative picture using EOMCCSD, CR-EOMCCSD(T), range-separated (LR/RT)-TDDFT, TD-PM3 and TD-ZINDO." Journal of Chemical Theory and Computation 7, no. 11:3686-3693. PNNL-SA-81719.
  • Mangham A.N., N. Govind, M.E. Bowden, V. Shutthanandan, A.G. Joly, M.A. Henderson, and S.A. Chambers. 2011. "Photochemical Properties, Composition, and Structure in Molecular Beam Epitaxy Grown Fe “Doped” and (Fe,N) Codoped Rutile TiO2(110)." Journal of Physical Chemistry C 115, no. 31:15416-15424. PNNL-SA-79027. doi:10.1021/jp203061n
  • Mckenna K.P., D. Koller, A. Sternig, N. Siedl, N. Govind, P.V. Sushko, and O.E. Diwald. 2011. "Optical Properties of Nanocrystal Interfaces in Compressed MgO Nanopowders." ACS Nano 5, no. 4:3003-3009. PNNL-SA-76875. doi:10.1021/nn200062d
  • Srebro M., N. Govind, W.A. De Jong, and J. Autschbach. 2011. "Optical Rotation Calculated with Time-Dependent Density Functional Theory: The OR45 Benchmark." Journal of Physical Chemistry A 115, no. 40:10930-10949. PNNL-SA-80682. doi:10.1021/jp2055409
  • van Dam H.J., W.A. De Jong, E.J. Bylaska, N. Govind, K. Kowalski, T. Straatsma, and M. Valiev. 2011. "NWChem: scalable parallel computational chemistry." Wiley Interdisciplinary Reviews. Computational Molecular Science 1, no. 6:888-894. PNNL-SA-76231. doi:10.1002/wcms.62
  • Wen H., G. Hou, W. Huang, N. Govind, and X.B. Wang. 2011. "Photoelectron spectroscopy of higher bromine and iodine oxide anions: Electron affinities and electronic structures of BrO2,3 and IO2-4 radicals." Journal of Chemical Physics 135, no. 18:Article No. 184309. PNNL-SA-81119. doi:10.1063/1.3658858

2010

  • Aquino F.W., N. Govind, and J. Autschbach. 2010. "Electric field gradients calculated from two-component hybrid density functional theory including spin-orbit coupling." Journal of Chemical Theory and Computation 6, no. 9:2669-2686. PNNL-SA-73032. doi:10.1021/ct1002847
  • De Jong W.A., E.J. Bylaska, N. Govind, C.L. Janssen, K. Kowalski, T. Muller, and I. Nielsen, et al. 2010. "Utilizing High Performance Computing for Chemistry: Parallel Computational Chemistry." Physical Chemistry Chemical Physics. PCCP 12, no. 26:6896-6920. PNNL-SA-71071.
  • Glaesemann K.R., N. Govind, S. Krishnamoorthy, and K. Kowalski. 2010. "EOMCC, MRPT, and TDDFT Studies of Charge Transfer Processes in Mixed-Valence Compounds: Application to the Spiro Molecule." Journal of Physical Chemistry A 114, no. 33:8764-8771. PNNL-SA-71344. doi:10.1021/jp101761d
  • Govind N., R.J. Rousseau, A. Andersen, and K. Kowalski. 2010. "Visible-Light Photoresponse of Nitrogen-Doped TiO2: Excited State Studies using Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster Methods." In Materials Research Society Symposium Proceedings, Symposium Y: Computational Approaches to Materials for Energy, 1263, Paper No. 1263-Y04-06. Warrendale, Pennsylvania:Materials Research Society. PNNL-SA-71824. doi:10.1557/PROC-1263-Y04-06
  • Kowalski K., S. Krishnamoorthy, O. Villa, J.R. Hammond, and N. Govind. 2010. "Active-space completely-renormalized equation-of-motion coupled-cluster formalism: Excited-state studies of green fluorescent protein, free-base porphyrin, and oligoporphyrin dimer." Journal of Chemical Physics 132, no. 15:Article Number: 154103. PNNL-SA-68983.
  • Valiev M., E.J. Bylaska, N. Govind, K. Kowalski, T. Straatsma, H.J. van Dam, and D. Wang, et al. 2010. "NWChem: a Comprehensive and Scalable Open-Source Solution for Large Scale Molecular Simulations." Computer Physics Communications 181, no. 9:1477-1489. PNNL-SA-66553. doi:10.1016/j.cpc.2010.04.018

2009

  • Andzelm J., B.C. Rinderspacher, A.M. Rawlett, J. Dougherty, J. Dougherty, R. Baer, and N. Govind. 2009. "Performance of DFT Methods in the Calculation of Optical Spectra of TCF-Chromophores." Journal of Chemical Theory and Computation 5, no. 10:2835-2846. PNNL-SA-66435. doi:10.1021/ct900231r
  • Govind N., M. Valiev, L. Jensen, and K. Kowalski. 2009. "Excitation Energies of Zinc Porphyrin in Aqueous Solution Using Long-Range Corrected Time-Dependent Density Functional Theory." Journal of Physical Chemistry A 113, no. 21:6041-6043. PNNL-SA-65173. doi:10.1021/jp902118k
  • Hammond J.R., N. Govind, K. Kowalski, J. Autschbach, and S.S. Xantheas. 2009. "Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals." Journal of Chemical Physics 131, no. 21:Article Number:214103. PNNL-SA-67697.
  • Jensen L., and N. Govind. 2009. "Excited States of DNA Base Pairs Using Long-Range Corrected Time-Dependent Density Functional Theory." Journal of Physical Chemistry A 113, no. 36:9761-9765. PNNL-SA-67112.
  • Jensen L., and N. Govind. 2009. "Reply to Comment on 'Excited states of DNA base pairs using long-range corrected time-dependent density functional theory." Journal of Physical Chemistry A 113, no. 41:11095. PNNL-SA-69344. doi:10.1021/jp908490z
  • Nichols P.J., N. Govind, E.J. Bylaska, and W.A. De Jong. 2009. "Gaussian Basis Set and Planewave Relativistic Spin-Orbit Methods in NWChem." Journal of Chemical Theory and Computation 5, no. 3:491-499. PNNL-SA-61552. doi:10.1021/ct8002892
  • Windus T.L., E.J. Bylaska, K.L. Tsemekhman, J. Andzelm, and N. Govind. 2009. "Computational Nanoscience with NWChem." Journal of Computational and Theoretical Nanoscience 6, no. 6 SP ISS:1297-1304. PNNL-SA-62823.

2008

  • Andersen A., N. Govind, and L. Subramanian. 2008. "Theoretical Study of the Mechanism Behind the para-Selective Nitration of Toluene in Zeolite H-Beta." Molecular Simulation 34, no. 10-15:1025-1039. PNNL-SA-58560. doi:10.1080/08927020802191958
  • Andzelm J., A.M. Rawlett, J. Dougherty, J. Dougherty, and N. Govind. 2008. "Performance of DFT Methods in the Calculation of Optical Spectra of Chromophores." In Proceedings of the DoD HPCMP User Group, 235-240. Los Alamitos, California:IEEE Computer Society. PNNL-SA-61071. doi:10.1109/DoD.HPCMP.UGC.2008.80
  • Govind N., J. Andzelm, and A. Maiti. 2008. "Dissociation Chemistry of Gas Molecules on Carbon Nanotubes - Applications to Chemical Sensing." IEEE Sensors Journal 8, no. 6:837-841. PNNL-SA-56697. doi:10.1109/JSEN.2008.923947
  • Liu S., and N. Govind. 2008. "Toward Understanding the Nature of Internal Rotation Barriers with a New Energy Partition Scheme: Ethane and n-Butane." Journal of Physical Chemistry A 112, no. 29:6690-6699. PNNL-SA-58695. doi:10.1021/jp800376a
  • Liu S., N. Govind, and L. Pedersen. 2008. "Exploring the Origin of the Internal Rotational Barrier for Molecules with One Rotatable Dihedral Angle." Journal of Chemical Physics 129, no. 9:094104-1 - 094104-10. PNNL-SA-61011. doi:10.1063/1.2976767

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