Niri Govind

Physicist

Research Interest

Development and implementation of electronic structure theory (DFT/TDDFT, GW/BSE) and semi-empirical methods
Real-time time-dependent density functional theory, 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, and excited-state studies in molecules and materials
Geometry optimization and transition state search algorithms
Embedding methods and multi-physics approaches
Orbital-free DFT
Linear-scaling electronic structure methods

Education

PhD in Physics, McGill University
MS in Physics, Indian Institute of Technology
BS in Physics, Loyola College

Publications

2022

Boglaienko D., A. Andersen, S.M. Heald, T. Varga, D.R. Mortensen, S. Tetef, and G.T. Seidler, et al. 2022. "X-ray Absorption Spectroscopy of Trivalent Eu, Gd, Tb, and Dy Chlorides and Oxychlorides." Journal of Alloys and Compounds 897. PNNL-SA-160952. doi:10.1016/j.jallcom.2021.162629
Denis E.H., J.L. Bade, R.S. Renslow, K.A. Morrison, M.K. Nims, N. Govind, and R.G. Ewing. 2022. "Proton affinity values of fentanyl and fentanyl analogues pertinent to ambient ionization and detection." Journal of the American Society for Mass Spectrometry 33, no. 3:482-490. PNNL-SA-163206. doi:10.1021/jasms.1c00320
Jahrman E.P., J.L. Weaver, N. Govind, M. Perestjuk, and G.T. Seidler. 2022. "Iron Redox Analysis of Silicate-based Minerals and Glasses Using X-ray Absorption and X-ray Emission Spectroscopy." Journal of Non-crystalline Solids 577. PNNL-SA-164257. doi:10.1016/j.jnoncrysol.2021.121326
Liekhus-Schmaltz C., Z.W. Fox, A. Andersen, K.S. Kjaer, R. Alonso-Mori, E. Biasin, and J. Carlstad, et al. 2022. "Femtosecond X-ray Spectroscopy Directly Quantifies Transient Excited State Mixed Valency." The Journal of Physical Chemistry Letters 13, no. 1:378–386. PNNL-SA-158264. doi:10.1021/acs.jpclett.1c03613

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." The 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
Lee I., M. Lee, L. Tao, T. Ikuno, R. Khare, A. Jentys, and T. Huthwelker, et al. 2021. "Activity of Cu-Al-oxo extra-framework clusters for selective methane oxidation on Cu exchanged zeolites." JACS Au 1, no. 9:1412-1421. PNNL-SA-160856. doi:10.1021/jacsau.1c00196
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+." The Journal of Physical Chemistry Letters 12, no. 10:2502-2508. PNNL-SA-158635. doi:10.1021/acs.jpclett.0c03664
Loe C.M., C.E. Liekhus-Schmaltz, N. Govind, and M. Khalil. 2021. "Spectral Signatures of Ultrafast Excited-State Intramolecular Proton Transfer from Computational Multi-Edge Transient X-ray Absorption Spectroscopy." The Journal of Physical Chemistry Letters 12, no. 40:9840-9847. PNNL-SA-164927. doi:10.1021/acs.jpclett.1c02483
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
Segatta F., M. Russo, D.R. Nascimento, D. Presti, F. Rigodanza, A. Nenov, and A. Bonvicini, et al. 2021. "In silico ultrafast nonlinear spectroscopy meets experiments: the case of perylene bisimide dye." Journal of Chemical Theory and Computation 17, no. 11:7134-7145. PNNL-SA-163061. doi:10.1021/acs.jctc.1c00570
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
Tetef S., N. Govind, and G.T. Seidler. 2021. "Unsupervised Machine Learning for Unbiased Chemical Classification in X-ray Absorption Spectroscopy and X-ray Emission Spectroscopy." Physical Chemistry Chemical Physics 23, no. 41:23586-23601. PNNL-SA-163242. doi:10.1039/D1CP02903G
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." The 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 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." The 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 Nafion® 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 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." The 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." The 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