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Marielle Soniat
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The effects of charge transfer on the aqueous solvation of ions
M Soniat, SW Rick
The Journal of chemical physics 137 (4), 044511, 2012
862012
Dispersion-and exchange-corrected density functional theory for sodium ion hydration
M Soniat, DM Rogers, SB Rempe
Journal of chemical theory and computation 11 (7), 2958-2967, 2015
502015
Ion association in aqueous solution
M Soniat, G Pool, L Franklin, SW Rick
Fluid Phase Equilibria 407, 31-38, 2016
432016
Correction to Octa-Coordination and the Aqueous Ba2+ Ion
MI Chaudhari, M Soniat, SB Rempe
The Journal of Physical Chemistry B 119 (33), 10807-10807, 2015
41*2015
Octa-Coordination and the Aqueous Ba2+ Ion
MI Chaudhari, M Soniat, SB Rempe
The Journal of Physical Chemistry B 119 (28), 8746-8753, 2015
412015
Charge Transfer Models of Zinc and Magnesium in Water
M Soniat, L Hartman, SW Rick
Journal of chemical theory and computation 11 (4), 1658-1667, 2015
392015
Charge transfer effects of ions at the liquid water/vapor interface
M Soniat, SW Rick
The Journal of chemical physics 140 (18), 184703, 2014
372014
Hydrated proton and hydroxide charge transfer at the liquid/vapor interface of water
M Soniat, R Kumar, SW Rick
The Journal of chemical physics 143 (4), 044702, 2015
212015
Swelling and Diffusion during Methanol Sorption into Hydrated Nafion
M Soniat, FA Houle
The Journal of Physical Chemistry B 122 (34), 8255-8268, 2018
202018
Predictive simulation of non-steady-state transport of gases through rubbery polymer membranes
M Soniat, M Tesfaye, D Brooks, B Merinov, WA Goddard III, AZ Weber, ...
Polymer 134, 125-142, 2018
162018
Permeation of CO2 and N2 through glassy poly(dimethyl phenylene) oxide under steady‐ and presteady‐state conditions
M Soniat, M Tesfaye, A Mafi, DJ Brooks, ND Humphrey, LC Weng, ...
Journal of Polymer Science 58 (9), 1207-1228, 2020
112020
Toward predictive permeabilities: Experimental measurements and multiscale simulation of methanol transport in Nafion.
FAH Marielle Soniat, Sarah M. Dischinger, Lien-Chun Weng, Hajhayra Martinez ...
Journal of Polymer Science, 2021
82021
Octa-coordination and the hydrated Ba2+ (aq) ion
MI Chaudhari, M Soniat, SB Rempe
arXiv preprint arXiv:1410.3395, 2014
12014
Methanol transport in Nafion investigated with a combination of theory, simulation, and experiment
M Soniat, D Miller, F Houle
APS Meeting Abstracts, 2018
2018
PB-SAM, a novel solution to the Poisson-Boltzmann equation for applications ranging from protein simulations to polymer membrane design
L Felberg, M Soniat, D Brookes, E Yap, T Head-Gordon
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 252, 2016
2016
PB-SAM: A novel solution to the Poisson-Boltzmann equation for applications in polymer membrane design
M Soniat, L Felberg, T Head-Gordon
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 250, 2015
2015
 Quasi-chemical theory for Ba2+ and Sr2+ hydration.
MI Chaudhari, S Rempe, M Soniat
Sandia National Lab.(SNL-NM), Albuquerque, NM (United States), 2014
2014
Charge transfer and polarizability in the KcsA potassium channel via molecular mechanics
M Soniat, SB Rempe, SW Rick
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 247, 2014
2014
Incorporation of Charge Transfer into Classical Molecular Dynamics Force Fields with Applications in Physical Chemistry
M Soniat
University of New Orleans, 2014
2014
Effects of charge transfer on ion adsorption to the liquid water/vapor interface
M Soniat, SW Rick
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 245, 2013
2013
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Articles 1–20