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
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
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
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
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
Orbital-free kinetic-energy functionals for the nearly free electron gas
YA Wang, N Govind, EA Carter
Physical Review B 58 (20), 13465, 1998
Nanotube-based gas sensors–Role of structural defects
J Andzelm, N Govind, A Maiti
Chemical Physics Letters 421 (1-3), 58-62, 2006
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
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
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
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
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
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
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
Long Live Vinylidene! A New View of the H2C C:→ 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
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
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