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Swapnil Kohale
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The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory
U Lourderaj, R Sun, SC Kohale, GL Barnes, WA De Jong, TL Windus, ...
Computer Physics Communications 185 (3), 1074-1080, 2014
1062014
Monitoring the formation of self-assembled monolayers of alkanedithiols using a micromechanical cantilever sensor
S Kohale, SM Molina, BL Weeks, R Khare, LJ Hope-Weeks
Langmuir 23 (3), 1258-1263, 2007
582007
Temperature Dependence of the OH + CH3I Reaction Kinetics. Experimental and Simulation Studies and Atomic-Level Dynamics
J Xie, SC Kohale, WL Hase, SG Ard, JJ Melko, NS Shuman, AA Viggiano
The Journal of Physical Chemistry A 117 (51), 14019-14027, 2013
452013
A unified model for simulating liquid and gas phase, intermolecular energy transfer: N2+ C6F6 collisions
AK Paul, SC Kohale, S Pratihar, R Sun, SW North, WL Hase
The Journal of Chemical Physics 140 (19), 2014
362014
Energy and temperature dependent dissociation of the Na+ (benzene) 1, 2 clusters: Importance of anharmonicity
S Kolakkandy, AK Paul, S Pratihar, SC Kohale, GL Barnes, H Wang, ...
The Journal of Chemical Physics 142 (4), 2015
332015
Determination of viscoelastic properties by analysis of probe-particle motion in molecular simulations
M Karim, SC Kohale, T Indei, JD Schieber, R Khare
Physical Review E 86 (5), 051501, 2012
312012
Bath Model for N2 + C6F6 Gas-Phase Collisions. Details of the Intermolecular Energy Transfer Dynamics
AK Paul, SC Kohale, WL Hase
The Journal of Physical Chemistry C 119 (26), 14683-14691, 2015
252015
Intermolecular Potential for Binding of Protonated Peptide Ions with Perfluorinated Hydrocarbon Surfaces
S Pratihar, SC Kohale, SA Vazquez, WL Hase
The Journal of Physical Chemistry B 118 (20), 5577-5588, 2014
212014
Molecular dynamics simulation study of friction force and torque on a rough spherical particle
SC Kohale, R Khare
The Journal of chemical physics 132 (23), 2010
192010
Direct Dynamics Simulation of Dissociation of the [CH3--I--OH] Ion–Molecule Complex
J Xie, M McClellan, R Sun, SC Kohale, N Govind, WL Hase
The Journal of Physical Chemistry A 119 (5), 817-825, 2015
182015
Cross stream chain migration in nanofluidic channels: Effects of chain length, channel height, and chain concentration
SC Kohale, R Khare
The Journal of chemical physics 130 (10), 2009
172009
Molecular simulation of cooperative hydrodynamic effects in motion of a periodic array of spheres between parallel walls
SC Kohale, R Khare
The Journal of chemical physics 129 (16), 2008
152008
Dynamics of energy transfer and soft-landing in collisions of protonated dialanine with perfluorinated self-assembled monolayer surfaces
S Pratihar, SC Kohale, DG Bhakta, J Laskin, WL Hase
Physical Chemistry Chemical Physics 16 (43), 23769-23778, 2014
142014
Chemical dynamics simulations of high energy xenon atom collisions with the {0001} surface of hexagonal ice
S Pratihar, SC Kohale, L Yang, P Manikandan, KD Gibson, DR Killelea, ...
The Journal of Physical Chemistry C 117 (5), 2183-2193, 2013
132013
Scattering of high-incident-energy Kr and Xe from ice: Evidence that a major channel involves penetration into the bulk
KD Gibson, DR Killelea, H Yuan, JS Becker, S Pratihar, P Manikandan, ...
The Journal of Physical Chemistry C 116 (27), 14264-14273, 2012
112012
Mechanistic details of energy transfer and soft landing in ala 2-H+ collisions with a F-SAM surface
S Pratihar, N Kim, SC Kohale, WL Hase
Physical Chemistry Chemical Physics 17 (38), 24576-24586, 2015
92015
Effect of nanoconfinement on kinetics of cross-linking reactions: a molecular simulation study
PH Lin, SC Kohale, R Khare
The Journal of Physical Chemistry B 115 (43), 12348-12355, 2011
92011
Chemical Dynamics Simulations of Thermal Desorption of Protonated Dialanine from a Perfluorinated Self-Assembled Monolayer Surface
SC Kohale, S Pratihar, WL Hase
The Journal of Physical Chemistry Letters 9 (7), 1554-1560, 2018
32018
Shear Induced Chain Migration in Flowing Polymeric Solutions: A Molecular Dynamics Study
SC Kohale, R Khare
AIP Conference Proceedings 1027 (1), 558-560, 2008
12008
Temperature Dependence of the OH-+ CH3I Reaction Kinetics. Experimental and Simulation Studies and Atomic-Level Dynamics (Postprint)
J Xie, SC Kohale, WL Hase, SG Ard, JJ Melko, NS Shuman, AA Viggiano, ...
2013
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Articles 1–20