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Fundamental and Computational Sciences Directorate

Staff information

Niri Govind

Interfacial Sciences & Simulation
Pacific Northwest National Laboratory
PO Box 999
MSIN: K8-91
Richland, WA 99352

PNNL Publications


  • Nayyar IH, SE Chamberlin, TC Kaspar, N Govind, SA Chambers, and P 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(2):1097-1107.  doi:10.1039/C6CP06087K
  • Agrachev M, S Antonello, T Dainese, M Ruzzi, A Zoleo, E Apra, N Govind, A Fortunelli, L Sementa, and F Maran. 2017. "Magnetic Ordering in Gold Nanoclusters." ACS Omega 2(6):2607-2617.  doi:10.1021/acsomega.7b00472
  • Bowman DN, JC Asher, SA 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(40):27452-27462.  doi:10.1039/C7CP04567K
  • Fischer SA, E Apra, N Govind, WP Hess, and PZ El-Khoury. 2017. "Non-Equilibrium Chemical Effects in Single Molecule SERS Revealed by ab initio Molecular Dynamics Simulations." Journal of Physical Chemistry A 121(6):1344-1350.  doi:10.1021/acs.jpca.6b12156
  • Galib M, MD Baer, LB Skinner, CJ Mundy, T Huthwelker, GK Schenter, CJ Benmore, N Govind, and JL Fulton. 2017. "Revisiting the hydration structure of aqueous Na+." Journal of Chemical Physics 146(8):084504.  doi:10.1063/1.4975608
  • Ghosh S, A Andersen, L Gagliardi, CJ 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(9):4410-4420.  doi:10.1021/acs.jctc.7b00618
  • Mortensen DR, GT Seidler, JJ 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(12):Article No. 125136.  doi:10.1103/PhysRevB.96.125136
  • Peng B, N Govind, E Apra, M Klemm, JR 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(6):1328-1335.  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 221:42-52.  doi:10.1016/j.cpc.2017.07.017
  • 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(9):5969-5978.  doi:10.1039/c7sc01347g
  • Zheng X, RS Renslow, MM Makola, IK Webb, L Deng, DG Thomas, N Govind, YM Ibrahim, MM Kabanda, IA Dubery, HM Heyman, RD Smith, NE Madala, and EM Baker. 2017. "Structural Elucidation of cis/trans Dicaffeoylquinic Acid Photoisomerization Using Ion Mobility Spectrometry-Mass Spectrometry." The Journal of Physical Chemistry Letters 8(7):1381-1388.  doi:10.1021/acs.jpclett.6b03015


  • Fischer SA, TW Ueltschi, PZ El-Khoury, AL Mifflin, WP Hess, H Wang, CJ Cramer, and N Govind. 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(8):1429-1436.  doi:10.1021/acs.jpcb.5b03323
  • Graham T, RS Renslow, N Govind, and SR Saunders. 2016. "Precursor Ion-Ion Aggregation in the Brust-Schiffrin Synthesis of Alkanethiol Nanoparticles." Journal of Physical Chemistry C 120(35):19837-19847.  doi:10.1021/acs.jpcc.6b06155
  • Hu H, YF Zhao, JR Hammond, EJ Bylaska, E Apra, HJJ van Dam, J Li, N Govind, and K Kowalski. 2016. "Theoretical studies of the global minima and polarizabilities of small lithium clusters." Chemical Physics Letters 644:235-242.  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(15):Article No. 155001.  doi:10.1088/0953-8984/28/15/155001
  • Ueltschi TW, SA Fischer, E Apra, AN Tarnovsky, N Govind, PZ El-Khoury, and WP Hess. 2016. "Time-Domain Simulations of Transient Species in Experimentally Relevant Environments." Journal of Physical Chemistry A 120(4):556-561.  doi:10.1021/acs.jpca.5b11710


  • Autschbach J, N Govind, R Atta Fynn, EJ Bylaska, JH Weare, and WA de Jong. 2015. "Computational Tools for Predictive Modeling of Properties in Complex Actinide Systems." Chapter 12 in Computational Methods in Lanthanide and Actinide Chemistry, ed. M Dolg, pp. 299-342.  John Wiley & Sons, Inc., Hoboken, NJ. 
  • 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(11):5197-5208.  doi:10.1021/acs.jctc.5b00887
  • Chatterjee S, AE Norton, MK Edwards, JM Peterson, SD Taylor, SA Bryan, A Andersen, N Govind, TE Albrecht-Schmitt, W Connick, and TG Levitskaia. 2015. "Highly Selective Colorimetric and Luminescence Response of a Square-Planar Platinum(II) Terpyridyl Complex to Aqueous TcO4?." Inorganic Chemistry 54(20):9914-9923.  doi:10.1021/acs.inorgchem.5b01664
  • Clark RA, BK McNamara, CJ Barinaga, JM Peterson, N Govind, A Andersen, DG Abrecht, JM Schwantes, and NE Ballou. 2015. "Electron Ionization Mass Spectrum of Tellurium Hexafluoride." Inorganic Chemistry 54(10):4821-4826.  doi:10.1021/acs.inorgchem.5b00342
  • 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 11(9):4294-4303.  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) 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(26):8380-8388.  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(7):3305-3320.  doi:10.1021/acs.jctc.5b00335
  • Qi J, N Govind, and MP Anantram. 2015. "The Role of Cytosine Methylation on Charge Transport through a DNA Strand." Journal of Chemical Physics 143(9):Article No. 094306.  doi:10.1063/1.4929909
  • Tussupbayev S, N Govind, KA Lopata, and CJ 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(3):1102-1109.  doi:10.1021/ct500763y
  • Vijayakumar M, N Govind, B Li, X Wei, Z Nie, S Thevuthasan, VL Sprenkle, and W Wang. 2015. "Aqua-vanadyl ion interaction with NafionŽ membranes." Frontiers in Energy Research 3:Article No. 10.  doi:10.3389/fenrg.2015.00010
  • Vjunov A, JL Fulton, T Huthwelker, S Pin, D Mei, GK Schenter, N Govind, DM Camaioni, JZ Hu, and JA Lercher. 2015. "Correction to “Quantitatively probing the Al distribution in zeolites”." Journal of the American Chemical Society 137(6):2409.  doi:10.1021/ja513077w
  • 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 11(12):5804-5809.  doi:10.1021/acs.jctc.5b00763


  • Govind N, and WA 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(4):1-7.  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(39):9087-9093.  doi:10.1021/jp5021214
  • Vijayakumar M, N Govind, ED Walter, SD Burton, AK Shukla, A Devaraj, J Xiao, J Liu, CM Wang, AM Karim, and S Thevuthasan. 2014. "Molecular Structure and Stability of Dissolved Lithium Polysulfide Species." Physical Chemistry Chemical Physics. PCCP 16(22):10923-10932.  doi:10.1039/c4cp00889H
  • Vjunov A, JL Fulton, T Huthwelker, S Pin, D Mei, GK Schenter, N Govind, DM Camaioni, JZ Hu, and JA Lercher. 2014. "Quantitatively Probing the Al Distribution in Zeolites." Journal of the American Chemical Society 136(23):8296-8306.  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(21):3656-3661.  doi:10.1021/jz501966h


  • Biggs JD, 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, vol. 41, pp. 05040-1 to 05040-3.  EDP Sciences, Les Ulis, France.  doi:10.1051/epjconf/20134105040
  • Chamberlin SE, Y Wang, KA Lopata, TC Kaspar, A Cohn, DR Gamelin, N Govind, PV Sushko, and SA Chambers. 2013. "Optical Absorption and Spectral Photoconductivity in a-(Fe1-xCrx)2O3 Solid-Solution Thin Films." Journal of Physics: Condensed Matter 25(39):392002.  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, vol. 1133, American Chemical Society, Washington DC. 
  • Lopata KA, 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(11):4939-4946.  doi:10.1021/ct400569s
  • Odoh SO, N Govind, G Schreckenbach, and WA De Jong. 2013. "Cation-Cation Interactions in [(UO2)2(OH)n](4-n) Complexes." Inorganic Chemistry 52(19):11269-11279.  doi:10.1021/ic4015338
  • Prange MP, RM 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(11):Article No. 115101.  doi:10.1103/PhysRevB.87.115101
  • Rainbolt JE, AB Padmaperuma, N Govind, and DJ Gaspar. 2013. "Substituent effects on the geometric and electronic properties of tetracyano-p-quinodimethane (TCNQ): A theoretical study." Molecular Simulation 39(5):350-356. 
  • Silverstein DW, N Govind, HJJ 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(12):5490-5503.  doi:10.1021/ct4007772
  • Tecmer P, N Govind, K Kowalski, WA De Jong, and L Visscher. 2013. "Reliable Modeling of the Electronic Spectra of Realistic Uranium Complexes." Journal of Chemical Physics 139(3):Article No. 034301.  doi:10.1063/1.4812360
  • Van Kuiken BE, M Valiev, SL Daifuku, C Bannan, ML Strader, H Cho, N Huse, RW Schoenlein, N Govind, and M Khalil. 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(21):4444-4454. 
  • Wang Y, KA Lopata, SA Chambers, N Govind, and PV Sushko. 2013. "Optical absorption and band gap reduction in (Fe1-xCrx)2O3 solid solutions: A first-principles study." Journal of Physical Chemistry C 117(48):25504-25512.  doi:10.1021/jp407496w
  • Yang L, D Tunega, L Xu, N Govind, R Sun, R Taylor, H Lischka, WA De Jong, and WL Hase. 2013. "Comparison of Cluster, Slab, and Analytic Potential Models for the Dimethyl Methylphosphonate (DMMP)/TiO2 (110) Intermolecular Interaction." Journal of Physical Chemistry C 117(34):17613-17622.  doi:10.1021/jp404898v


  • 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(17):Article No.171101.  doi:10.1063/1.4764355
  • Healion D, Y Zhang, JD 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(17):2326-2331.  doi:10.1021/jz300981w
  • Hou G, H Wen, KA Lopata, W Zheng, K Kowalski, N Govind, XB Wang, and SS Xantheas. 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(26):6356-6360.  doi:10.1002/anie.201201959
  • Lopata KA, BE 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(9):3284-3292. 
  • Refaely-Abramson S, S Sharifzadeh, N Govind, J Autschbach, JB Neaton, R Baer, and L Kronik. 2012. "Quasiparticle spectra from a nonempirical optimally tuned range-separated hybrid density functional." Physical Review Letters 109(22):Article No. 226405.  doi:10.1103/PhysRevLett.109.226405
  • Reslan R, KA Lopata, CD 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(22):Article No. 22A502.  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(24):3740-3744.  doi:10.1021/jz3015937
  • Zhang Y, JD 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(19):Article No. 194306.  doi:10.1063/1.4766356


  • Govind N, EJ Bylaska, WA De Jong, K Kowalski, TP Straatsma, M Valiev, and HJJ van Dam. 2011. "NWChem." In Encyclopedia of Parallel Computing, ed. D Padua, pp. 1345-1353.  Springer, New York, NY. 
  • Ali N, S Krishnamoorthy, N Govind, and BJ 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, pp. 24-31.  IEEE Computer Society, Los Alamitos, CA. 
  • 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, vol. 6853, ed. E Jeannot, R Namyst and J Roman, pp. 340-352.  Springer-Verlag, Berlin, Germany.  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." Chapter 1 in Industrial Applications of Molecular Simulations, ed. Marc Meunier, pp. 1-22.  CRC Press, Boca Raton, FL. 
  • Aquino FW, 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(10):3278-3292.  doi:10.1021/ct200408j
  • Campbell CT, AK Datye, GA Henkelman, RF Lobo, WF Schneider, LD Spicer, WT Tysoe, JM Vohs, DR Baer, DW Hoyt, S Thevuthasan, KT Mueller, CM Wang, NM Washton, I Lyubinetsky, RG Teller, A Andersen, N Govind, K Kowalski, BC Kabius, H Wang, AA Campbell, WA Shelton, EJ Bylaska, CHF Peden, Y Wang, DL King, MA Henderson, RJ Rousseau, J Szanyi, Z Dohnalek, D Mei, BC Garrett, D Ray, JH Futrell, J Laskin, DL DuBois, LR Kuprat, and C Plata. 2011. EMSL and Institute for Integrated Catalysis (IIC) Catalysis WorkshopPNNL-20426, Pacific Northwest National Laboratory, Richland, WA. 
  • Govind N, KA Lopata, RJ 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(21):2696-2701.  doi:10.1021/jz201118r
  • Lopata KA, 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(5):1344-1355.  doi:10.1021/ct200137z
  • Lopata KA, R Reslan, MI 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(11):3686-3693. 
  • Mangham AN, N Govind, ME Bowden, V Shutthanandan, AG Joly, MA Henderson, and SA 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(31):15416-15424.  doi:10.1021/jp203061n
  • Mckenna KP, D Koller, A Sternig, N Siedl, N Govind, PV Sushko, and OE Diwald. 2011. "Optical Properties of Nanocrystal Interfaces in Compressed MgO Nanopowders." ACS Nano 5(4):3003-3009.  doi:10.1021/nn200062d
  • Srebro M, N Govind, WA De Jong, and J Autschbach. 2011. "Optical Rotation Calculated with Time-Dependent Density Functional Theory: The OR45 Benchmark." Journal of Physical Chemistry A 115(40):10930-10949.  doi:10.1021/jp2055409
  • van Dam HJJ, WA De Jong, EJ Bylaska, N Govind, K Kowalski, TP Straatsma, and M Valiev. 2011. "NWChem: scalable parallel computational chemistry." Wiley Interdisciplinary Reviews: Computational Molecular Science 1(6):888-894.  doi:10.1002/wcms.62
  • Wen H, G Hou, W Huang, N Govind, and XB 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(18):Article No. 184309.  doi:10.1063/1.3658858


  • Aquino FW, 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(9):2669-2686.  doi:10.1021/ct1002847
  • De Jong WA, EJ Bylaska, N Govind, CL Janssen, K Kowalski, T Muller, I Nielsen, HJJ van Dam, VV Veryazov, and R Lindh. 2010. "Utilizing High Performance Computing for Chemistry: Parallel Computational Chemistry." Physical Chemistry Chemical Physics. PCCP 12(26):6896-6920. 
  • Glaesemann KR, 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(33):8764-8771.  doi:10.1021/jp101761d
  • Govind N, RJ 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, vol. 1263, pp. Paper No. 1263-Y04-06.  Materials Research Society, Warrendale, PA.  doi:10.1557/PROC-1263-Y04-06
  • Kowalski K, S Krishnamoorthy, O Villa, JR 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(15):Article Number: 154103. 
  • Valiev M, EJ Bylaska, N Govind, K Kowalski, TP Straatsma, HJJ van Dam, D Wang, J Nieplocha, E Apra, TL Windus, and WA De Jong. 2010. "NWChem: a Comprehensive and Scalable Open-Source Solution for Large Scale Molecular Simulations." Computer Physics Communications 181(9):1477-1489.  doi:10.1016/j.cpc.2010.04.018


  • 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(21):6041-6043.  doi:10.1021/jp902118k
  • Govind N, PV Sushko, WP Hess, M Valiev, and K Kowalski. 2009. "Excitons in Potassium Bromide: A Study using Embedded Time-dependent Density Functional Theory and Equation-of-Motion Coupled Cluster Methods." Chemical Physics Letters 470(4-6):353-357.  doi:10.1016/j.cplett.2009.01.073
  • Andzelm J, BC Rinderspacher, AM Rawlett, 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(10):2835-2846.  doi:10.1021/ct900231r
  • Hammond JR, N Govind, K Kowalski, J Autschbach, and SS 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(21):Article Number:214103. 
  • 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(36):9761-9765. 
  • 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(41):11095.  doi:10.1021/jp908490z
  • Nichols PJ, N Govind, EJ Bylaska, and WA De Jong. 2009. "Gaussian Basis Set and Planewave Relativistic Spin-Orbit Methods in NWChem." Journal of Chemical Theory and Computation 5(3):491-499.  doi:10.1021/ct8002892
  • Windus TL, EJ Bylaska, KL Tsemekhman, J Andzelm, and N Govind. 2009. "Computational Nanoscience with NWChem." Journal of Computational and Theoretical Nanoscience 6(6 SP ISS):1297-1304. 


  • Govind N, J Andzelm, and A Maiti. 2008. "Dissociation Chemistry of Gas Molecules on Carbon Nanotubes - Applications to Chemical Sensing." IEEE Sensors Journal 8(6):837-841.  doi:10.1109/JSEN.2008.923947
  • 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(10-15):1025-1039.  doi:10.1080/08927020802191958
  • Andzelm J, AM Rawlett, 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, pp. 235-240.  IEEE Computer Society, Los Alamitos, CA.  doi:10.1109/DoD.HPCMP.UGC.2008.80
  • 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(9):094104-1 - 094104-10.  doi:10.1063/1.2976767
  • 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(29):6690-6699.  doi:10.1021/jp800376a

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