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Nitin Kumar
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ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials
MM Islam, A Ostadhossein, O Borodin, AT Yeates, WW Tipton, RG Hennig, ...
Physical Chemistry Chemical Physics 17 (5), 3383-3393, 2015
1822015
Development of a ReaxFF reactive force field for titanium dioxide/water systems
SY Kim, N Kumar, P Persson, J Sofo, ACT Van Duin, JD Kubicki
Langmuir 29 (25), 7838-7846, 2013
1242013
Surface protonation at the rutile (110) interface: Explicit incorporation of solvation structure within the Refined MUSIC Model framework
ML Machesky, M Predota, DJ Wesolowski, L Vlcek, PT Cummings, ...
Langmuir 24 (21), 12331-12339, 2008
1042008
Hydrogen bonds and vibrations of water on (110) rutile
N Kumar, S Neogi, PRC Kent, AV Bandura, JD Kubicki, DJ Wesolowski, ...
The Journal of Physical Chemistry C 113 (31), 13732-13740, 2009
892009
Crystal Surface and State of Charge Dependencies of Electrolyte Decomposition on LiMn2O4 Cathode
N Kumar, K Leung, DJ Siegel
Journal of The Electrochemical Society 161 (8), E3059-E3065, 2014
802014
DMSO–Li2O2 Interface in the Rechargeable Li–O2 Battery Cathode: Theoretical and Experimental Perspectives on Stability
MA Schroeder, N Kumar, AJ Pearse, C Liu, SB Lee, GW Rubloff, K Leung, ...
ACS applied materials & interfaces 7 (21), 11402-11411, 2015
752015
Water adsorption and insertion in MOF-5
Y Ming, N Kumar, DJ Siegel
ACS omega 2 (8), 4921-4928, 2017
702017
Comment on “Structure and dynamics of liquid water on rutile TiO(110)”
DJ Wesolowski, JO Sofo, AV Bandura, Z Zhang, E Mamontov, M Předota, ...
Physical Review B 85 (16), 167401, 2012
592012
Vibrational density of states of strongly H-bonded interfacial water: insights from inelastic neutron scattering and theory
HW Wang, MJ DelloStritto, N Kumar, AI Kolesnikov, PRC Kent, JD Kubicki, ...
The Journal of Physical Chemistry C 118 (20), 10805-10813, 2014
542014
Interface-induced renormalization of electrolyte energy levels in magnesium batteries
N Kumar, DJ Siegel
The journal of physical chemistry letters 7 (5), 874-881, 2016
532016
Surface-mediated solvent decomposition in Li–air batteries: impact of peroxide and superoxide surface terminations
N Kumar, MD Radin, BC Wood, T Ogitsu, DJ Siegel
The Journal of Physical Chemistry C 119 (17), 9050-9060, 2015
432015
Faster proton transfer dynamics of water on SnO2 compared to TiO2
N Kumar, PRC Kent, AV Bandura, JD Kubicki, DJ Wesolowski, DR Cole, ...
The Journal of Chemical Physics 134 (4), 2011
432011
Modeling water adsorption on rutile (110) using van der Waals density functional and DFT+ U methods
N Kumar, PRC Kent, DJ Wesolowski, JD Kubicki
The Journal of Physical Chemistry C 117 (45), 23638-23644, 2013
402013
Adiabatic and Nonadiabatic Charge Transport in Li-S Batteries
H Park, N Kumar, M Melander, T Vegge, JM Garcia Lastra, DJ Siegel
Chemistry of Materials, 2017
362017
Comparison of vibrations of water on rutile and cassiterite surface
N Kumar, PRC Kent, A Bandura, JD Kubicki, JO Sofo
Geochimica Et Cosmochimica Acta 74 (12), A546-A546, 2010
12010
Imitating beyond-DFT calculations via external on-site potentials
N Kumar, S Lany
Bulletin of the American Physical Society 65, 2020
2020
Ethylene Carbonate Decomposition On LiMn2O4 (111) Surface
N Kumar, K Leung, D Siegel
ECS Meeting Abstracts, 936, 2013
2013
First-principles simulations of performance-limiting mechanisms in Li-air batteries
DJ Siegel, M Radin, F Tian, N Kumar
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 246, 2013
2013
Structure and dynamics of the first few layers of water on rutile-structured TiO2 and SnO2 (110) surfaces of bulk crystals and nanoparticles: Progress and controversy
DJ Wesolowski, HW Wang, W Wang, E Mamontov, L Vlcek, PR Kent, ...
Abstracts of Papers of the American Chemical Society, 2013
2013
Hydrogen bond density and strength analysis on hydrated Rutile (110) and Cassiterite (110) surfaces
N Kumar, P Kent, A Bandura, D Wesolowski, J Kubicki, J Sofo
APS March Meeting Abstracts 2012, H36. 008, 2012
2012
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Articles 1–20