Artículos con órdenes de acceso público - Niri GovindMás información
No disponibles en ningún lugar: 16
Tracking the chemical transformations at the Brønsted acid site upon water-induced deprotonation in a zeolite pore
A Vjunov, M Wang, N Govind, T Huthwelker, H Shi, D Mei, JL Fulton, ...
Chemistry of Materials 29 (21), 9030-9042, 2017
Órdenes: US Department of Energy
Optical Absorption and Band Gap Reduction in (Fe1–xCrx)2O3 Solid Solutions: A First-Principles Study
Y Wang, K Lopata, SA Chambers, N Govind, PV Sushko
The Journal of Physical Chemistry C 117 (48), 25504-25512, 2013
Órdenes: UK Engineering and Physical Sciences Research Council
Precursor ion–ion aggregation in the Brust–Schiffrin synthesis of alkanethiol nanoparticles
TR Graham, R Renslow, N Govind, SR Saunders
The Journal of Physical Chemistry C 120 (35), 19837-19847, 2016
Órdenes: US Department of Energy
Electronic and Chemical State of Aluminum from the Single-(K) and Double-Electron Excitation (KLII&III, KLI) X-ray Absorption Near-Edge Spectra of α-Alumina, Sodium Aluminate …
JL Fulton, N Govind, T Huthwelker, EJ Bylaska, A Vjunov, S Pin, ...
The Journal of Physical Chemistry B 119 (26), 8380-8388, 2015
Órdenes: US Department of Energy
Nonequilibrium chemical effects in single-molecule SERS revealed by ab initio molecular dynamics simulations
SA Fischer, E Aprà, N Govind, WP Hess, PZ El-Khoury
The Journal of Physical Chemistry A 121 (6), 1344-1350, 2017
Órdenes: US Department of Energy
Advances in scalable computational chemistry: NWChem
TP Straatsma, EJ Bylaska, HJJ van Dam, N Govind, WA de Jong, ...
Annual Reports in Computational Chemistry 7, 151-177, 2011
Órdenes: US National Institutes of Health
Time domain simulations of single molecule Raman scattering
E Aprà, A Bhattarai, KT Crampton, EJ Bylaska, N Govind, WP Hess, ...
The Journal of Physical Chemistry A 122 (37), 7437-7442, 2018
Órdenes: US Department of Energy
Coupled cluster studies of ionization potentials and electron affinities of single-walled carbon nanotubes
B Peng, N Govind, E Aprà, M Klemm, JR Hammond, K Kowalski
The Journal of Physical Chemistry A 121 (6), 1328-1335, 2017
Órdenes: US Department of Energy
Toward enabling large-scale open-shell equation-of-motion coupled cluster calculations: triplet states of β-carotene
HS Hu, K Bhaskaran-Nair, E Aprà, N Govind, K Kowalski
The Journal of Physical Chemistry A 118 (39), 9087-9093, 2014
Órdenes: US Department of Energy
Proton affinity values of fentanyl and fentanyl analogues pertinent to ambient ionization and detection
EH Denis, JL Bade, RS Renslow, KA Morrison, MK Nims, N Govind, ...
Journal of the American Society for Mass Spectrometry 33 (3), 482-490, 2022
Órdenes: US Department of Energy
Electron ionization mass spectrum of tellurium hexafluoride
RA Clark, BK McNamara, CJ Barinaga, JM Peterson, N Govind, ...
Inorganic chemistry 54 (10), 4821-4826, 2015
Órdenes: US Department of Energy
Computational tools for predictive modeling of properties in complex actinide systems
J Autschbach, N Govind, R Atta‐Fynn, EJ Bylaska, JW Weare, ...
Computational methods in lanthanide and actinide chemistry, 299-342, 2015
Órdenes: US Department of Energy
Deviation from the trans-Effect in Ligand-Exchange Reactions of Zeise’s Ions PtCl3(C2H4)− with Heavier Halides (Br–, I–)
GL Hou, N Govind, SS Xantheas, XB Wang
The Journal of Physical Chemistry A 122 (5), 1209-1214, 2018
Órdenes: US Department of Energy
Evidence of skewness and sub-Gaussian character in temperature-dependent distributions of one million electronic excitation energies in PbS quantum dots
JA Scher, N Govind, A Chakraborty
The Journal of Physical Chemistry Letters 11 (3), 986-992, 2020
Órdenes: US National Science Foundation, US Department of Energy
Embedding Methods in Materials Discovery
PV Sushko, C Huang, N Govind, K Kowalski
Órdenes: US Department of Energy
Time-Domain Simulations of Transient Species in Experimentally Relevant Environments
TW Ueltschi, SA Fischer, E Aprà, AN Tarnovsky, N Govind, PZ El-Khoury, ...
The Journal of Physical Chemistry A 120 (4), 556-561, 2016
Órdenes: US National Science Foundation, US Department of Energy
Disponibles en algún lugar: 111
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
Órdenes: US Department of Energy, US Department of Defense
Real-time time-dependent electronic structure theory
X Li, N Govind, C Isborn, AE DePrince III, K Lopata
Chemical Reviews 120 (18), 9951-9993, 2020
Órdenes: US National Science Foundation, US Department of Energy
VQE method: a short survey and recent developments
DA Fedorov, B Peng, N Govind, Y Alexeev
Materials Theory 6 (1), 2, 2022
Órdenes: US Department of Energy
Supersaturated calcium carbonate solutions are classical
K Henzler, EO Fetisov, M Galib, MD Baer, BA Legg, C Borca, JM Xto, ...
Science advances 4 (1), eaao6283, 2018
Órdenes: US National Science Foundation, US Department of Energy, Swiss National …
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