Niri Govind
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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
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
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
Orbital-free kinetic-energy density functionals with a density-dependent kernel
YA Wang, N Govind, EA Carter
Physical Review B 60 (24), 16350, 1999
NWChem: Past, present, and future
E Aprà, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
Journal of Chemical Physics 152 (18), 2020
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
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
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
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
E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
American Institute of Physics, 2020
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
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
Orbital-free kinetic-energy functionals for the nearly free electron gas
YA Wang, N Govind, EA Carter
Physical Review B 58 (20), 13465, 1998
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
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
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
Nanotube-based gas sensors–Role of structural defects
J Andzelm, N Govind, A Maiti
Chemical Physics Letters 421 (1-3), 58-62, 2006
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
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
Comparison of real-time and linear-response time-dependent density functional theories for molecular chromophores ranging from sparse to high densities of states
S Tussupbayev, N Govind, K Lopata, CJ Cramer
Journal of Chemical Theory and Computation 11 (3), 1102-1109, 2015
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