| NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations M Valiev, EJ Bylaska, N Govind, K Kowalski, TP Straatsma, HJJ Van Dam, ... Computer Physics Communications 181 (9), 1477-1489, 2010 | 3647 | 2010 |
| A generalized synchronous transit method for transition state location N Govind, M Petersen, G Fitzgerald, D King-Smith, J Andzelm Computational materials science 28 (2), 250-258, 2003 | 825 | 2003 |
| NWChem, a computational chemistry package for parallel computers, Version 5.1 EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, M Valiev, ... Pacific Northwest National Laboratory, Richland, Washington 99352, 0999, 2007 | 532 | 2007 |
| Orbital-free kinetic-energy density functionals with a density-dependent kernel YA Wang, N Govind, EA Carter Physical Review B 60 (24), 16350, 1999 | 268 | 1999 |
| Electronic-structure calculations by first-principles density-based embedding of explicitly correlated systems N Govind, YA Wang, EA Carter The Journal of chemical physics 110 (16), 7677-7688, 1999 | 248 | 1999 |
| Quasiparticle spectra from a nonempirical optimally tuned range-separated hybrid density functional S Refaely-Abramson, S Sharifzadeh, N Govind, J Autschbach, JB Neaton, ... Physical review letters 109 (22), 226405, 2012 | 230 | 2012 |
| Accurate ab initio energetics of extended systems via explicit correlation embedded in a density functional environment N Govind, YA Wang, AJR Da Silva, EA Carter Chemical physics letters 295 (1-2), 129-134, 1998 | 199 | 1998 |
| Modeling fast electron dynamics with real-time time-dependent density functional theory: Application to small molecules and chromophores K Lopata, N Govind Journal of chemical theory and computation 7 (5), 1344-1355, 2011 | 193 | 2011 |
| Orbital-free kinetic-energy functionals for the nearly free electron gas YA Wang, N Govind, EA Carter Physical Review B 58 (20), 13465, 1998 | 172 | 1998 |
| Molecular structure and stability of dissolved lithium polysulfide species M Vijayakumar, N Govind, E Walter, SD Burton, A Shukla, A Devaraj, ... Physical Chemistry Chemical Physics 16 (22), 10923-10932, 2014 | 166 | 2014 |
| Linear-response and real-time time-dependent density functional theory studies of core-level near-edge x-ray absorption K Lopata, BE Van Kuiken, M Khalil, N Govind Journal of chemical theory and computation 8 (9), 3284-3292, 2012 | 155 | 2012 |
| Nanotube-based gas sensors–Role of structural defects J Andzelm, N Govind, A Maiti Chemical Physics Letters 421 (1-3), 58-62, 2006 | 154 | 2006 |
| Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states T Klüner, N Govind, YA Wang, EA Carter The Journal of chemical physics 116 (1), 42-54, 2002 | 154 | 2002 |
| Curvature and frontier orbital energies in density functional theory T Stein, J Autschbach, N Govind, L Kronik, R Baer The journal of physical chemistry letters 3 (24), 3740-3744, 2012 | 149 | 2012 |
| Quantitatively probing the Al distribution in zeolites A Vjunov, JL Fulton, T Huthwelker, S Pin, D Mei, GK Schenter, N Govind, ... Journal of the American Chemical Society 136 (23), 8296-8306, 2014 | 142 | 2014 |
| Prediction of electronic excited states of adsorbates on metal surfaces from first principles T Klüner, N Govind, YA Wang, EA Carter Physical review letters 86 (26), 5954, 2001 | 138 | 2001 |
| Optical rotation calculated with time-dependent density functional theory: the OR45 benchmark M Srebro, N Govind, WA De Jong, J Autschbach The Journal of Physical Chemistry A 115 (40), 10930-10949, 2011 | 99 | 2011 |
| Toward Understanding the Nature of Internal Rotation Barriers with a New Energy Partition Scheme: Ethane and n-Butane S Liu, N Govind The Journal of Physical Chemistry A 112 (29), 6690-6699, 2008 | 92 | 2008 |
| Accurate dipole polarizabilities for water clusters at the coupled-cluster level of theory and benchmarking of various density functionals JR Hammond, N Govind, K Kowalski, J Autschbach, SS Xantheas The Journal of chemical physics 131 (21), 214103, 2009 | 86 | 2009 |
| Long Live Vinylidene! A New View of the H2CC: → HC⋮CH Rearrangement from ab Initio Molecular Dynamics RL Hayes, E Fattal, N Govind, EA Carter Journal of the American Chemical Society 123 (4), 641-657, 2001 | 85 | 2001 |
Karol KowalskiPacific Northwest National LaboratoryVerified email at pnnl.gov
