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Mangesh Chaudhari
Mangesh Chaudhari
Verified email at sandia.gov
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Year
Scaling atomic partial charges of carbonate solvents for lithium ion solvation and diffusion
MI Chaudhari, JR Nair, LR Pratt, FA Soto, PB Balbuena, SB Rempe
Journal of chemical theory and computation 12 (12), 5709-5718, 2016
862016
Molecular dynamics of lithium ion transport in a model solid electrolyte interphase
A Muralidharan, MI Chaudhari, LR Pratt, SB Rempe
Scientific reports 8 (1), 10736, 2018
502018
Dielectric relaxation of ethylene carbonate and propylene carbonate from molecular dynamics simulations
X You, MI Chaudhari, SB Rempe, LR Pratt
The Journal of Physical Chemistry B 120 (8), 1849-1853, 2016
472016
Octa-Coordination and the Aqueous Ba2+ Ion
MI Chaudhari, M Soniat, SB Rempe
The Journal of Physical Chemistry B 119 (28), 8746-8753, 2015
422015
Molecular-scale hydrophobic interactions between hard-sphere reference solutes are attractive and endothermic
MI Chaudhari, SA Holleran, HS Ashbaugh, LR Pratt
Proceedings of the National Academy of Sciences 110 (51), 20557-20562, 2013
412013
Hydration mimicry by membrane ion channels
MI Chaudhari, JM Vanegas, LR Pratt, A Muralidharan, SB Rempe
Annual review of physical chemistry 71, 461-484, 2020
352020
Statistical analyses of hydrophobic interactions: A mini-review
LR Pratt, MI Chaudhari, SB Rempe
The Journal of Physical Chemistry B 120 (27), 6455-6460, 2016
322016
The impact of protonation on early translocation of anthrax lethal factor: Kinetics from molecular dynamics simulations and milestoning theory
P Ma, AE Cardenas, MI Chaudhari, R Elber, SB Rempe
Journal of the American Chemical Society 139 (42), 14837-14840, 2017
282017
Molecular theory and the effects of solute attractive forces on hydrophobic interactions
MI Chaudhari, SB Rempe, D Asthagiri, L Tan, LR Pratt
The Journal of Physical Chemistry B 120 (8), 1864-1870, 2016
282016
Strontium and barium in aqueous solution and a potassium channel binding site
MI Chaudhari, SB Rempe
The Journal of Chemical Physics 148 (22), 2018
272018
Quasi-chemical theory for anion hydration and specific ion effects: Cl-(aq) vs. F-(aq)
A Muralidharan, LR Pratt, MI Chaudhari, SB Rempe
Chemical Physics Letters 737, 100037, 2019
252019
Interfaces of propylene carbonate
X You, MI Chaudhari, LR Pratt, N Pesika, KM Aritakula, SW Rick
The Journal of chemical physics 138 (11), 2013
252013
Hydration of Kr (aq) in dilute and concentrated solutions
MI Chaudhari, D Sabo, LR Pratt, SB Rempe
Journal of Physical Chemistry B, 2014
242014
Assessment of simple models for molecular simulation of ethylene carbonate and propylene carbonate as solvents for electrolyte solutions
MI Chaudhari, A Muralidharan, LR Pratt, SB Rempe
Modeling Electrochemical Energy Storage at the Atomic Scale, 53-77, 2018
222018
Utility of chemical computations in predicting solution free energies of metal ions
MI Chaudhari, LR Pratt, SB Rempe
Molecular Simulations, 1-7, 2017
202017
Quasi-chemical theory of F−(aq): The “no split occupancies rule” revisited
MI Chaudhari, SB Rempe, LR Pratt
The Journal of Chemical Physics 147 (16), 2017
162017
Quasi-Chemical Theory with Cluster Sampling from Ab Initio Molecular Dynamics: Fluoride (F) Anion Hydration
A Muralidharan, LR Pratt, MI Chaudhari, SB Rempe
The Journal of Physical Chemistry A 122 (51), 9806-9812, 2018
152018
Concentration dependence of the Flory-Huggins interaction parameter in aqueous solutions of capped PEO chains
MI Chaudhari, LR Pratt, ME Paulaitis
The Journal of Chemical Physics 141 (24), 2014
142014
Role of solute attractive forces in the atomic-scale theory of hydrophobic effects
A Gao, L Tan, MI Chaudhari, D Asthagiri, LR Pratt, SB Rempe, JD Weeks
The Journal of Physical Chemistry B 122 (23), 6272-6276, 2018
132018
Dielectric properties of ethylene carbonate and propylene carbonate using molecular dynamics simulations
X You, M Chaudhari, S Rempe, LR Pratt
ECS Transactions 69 (1), 107, 2015
112015
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Articles 1–20