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Atomistic Simulation of Nafion Membrane: I. Effect of Hydration on Membrane Nanostructure

The journal of physical chemistry. B, 2007-07, Vol.111 (28), p.8069-8079

2007

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Atomistic Simulation of Nafion Membrane. 2. Dynamics of Water Molecules and Hydronium Ions

The journal of physical chemistry. B, 2007-11, Vol.111 (45), p.13006-13013

2007

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Local correlation in the virtual space in multireference singles and doubles configuration interaction

The Journal of chemical physics, 2003-05, Vol.118 (18), p.8127-8139

2003

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Size extensive modification of local multireference configuration interaction

The Journal of chemical physics, 2004-01, Vol.120 (4), p.1693-1704

2004

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Characterization of shape and Auger resonances using the dilated one electron propagator method

Molecular physics, 1998-05, Vol.94 (1), p.127-138

1998

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Superposition State Molecular Dynamics

Journal of chemical theory and computation, 2005-01, Vol.1 (1), p.36-40

2005

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Treatment of shape and Auger resonances using the dilated electron propagator

International journal of quantum chemistry, 2002, Vol.90 (4-5), p.1334-1347

2002

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An investigation of basis set effects in the characterization of electron - atom scattering resonances using the dilated electron propagator method

Theoretical chemistry accounts, 2000-09, Vol.104 (6), p.445-454

2000

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S-matrix expansions in view of complex dilation theories

International journal of quantum chemistry, 2002, Vol.90 (4-5), p.1361-1367

2002

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Site-Specific Interactions in CO2 Capture by Lysinate Anion and Role of Water Using Density Functional Theory

Journal of physical chemistry. C, 2018-06, Vol.122 (24), p.12647-12656

2018

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Invoking chemical principles to predict the anions of dihydrooxazole family as prospective carbon capture moieties

Computational and theoretical chemistry, 2021-12, Vol.1206, p.113472, Article 113472

2021

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Theoretical Assessment of Carbon Dioxide Reactivity in Methylpiperidines: A Conformational Investigation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-04, Vol.127 (14), p.3123-3132

2023

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Site-Specific Interactions in CO 2 Capture by Lysinate Anion and Role of Water Using Density Functional Theory

Journal of physical chemistry. C, 2018-06, Vol.122 (24), p.12647-12656

2018

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Quantum Chemistry Study of Proton Transport in Imidazole Chains

The journal of physical chemistry. B, 2015-02, Vol.119 (7), p.3213-3222

2015

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Mechanism of Proton Transport in Ionic-Liquid-Doped Perfluorosulfonic Acid Membranes

The journal of physical chemistry. B, 2013-11, Vol.117 (46), p.14449-14456

2013

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Atomistic Simulations of Hydrated Nafion and Temperature Effects on Hydronium Ion Mobility

The journal of physical chemistry. B, 2007-06, Vol.111 (25), p.7234-7244

2007

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Molecular dynamics simulations of side chain pendants of perfluorosulfonic acid polymer electrolyte membranes

Journal of materials chemistry. A, Materials for energy and sustainability, 2013-01, Vol.1 (3), p.557-569

2013

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Molecular Simulations of Anion and Temperature Dependence on Structure and Dynamics of 1‑Hexyl-3-methylimidazolium Ionic Liquids

The journal of physical chemistry. B, 2015-11, Vol.119 (46), p.14800-14806

2015

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Experimental and Theoretical Investigation of the Ion Conduction Mechanism of Tris(adiponitrile)perchloratosodium, a Self-Binding, Melt-Castable Crystalline Sodium Electrolyte

Chemistry of materials, 2019-11, Vol.31 (21), p.8850-8863

2019

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Effect of Concentration and Temperature on the Structure and Ion Transport in Diglyme-Based Sodium-Ion Electrolyte

The journal of physical chemistry. B, 2022-03, Vol.126 (10), p.2119-2129

2022

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Quantum Mechanical Investigation of Proton Transport in Imidazolium Methanesulfonate Ionic liquid

Journal of physical chemistry. C, 2017-04, Vol.121 (13), p.7069-7080

2017

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Molecular mechanism of CO 2 absorption in phosphonium amino acid ionic liquid

RSC advances, 2016, Vol.6 (60), p.55438-55443

2016

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Atomistic simulations of structure and dynamics of hydrated Aciplex polymer electrolyte membrane

Soft matter, 2012-01, Vol.8 (42), p.10827-10836

2012

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Molecular dynamics simulations of triflic acid and triflate ion/water mixtures: A proton conducting electrolytic component in fuel cells

Journal of computational chemistry, 2011-11, Vol.32 (15), p.3319-3328

2011

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A soft co-crystalline solid electrolyte for lithium-ion batteries

Nature materials, 2023-05, Vol.22 (5), p.627-635

2023

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Atomistic Simulation of Nafion Membrane: I. Effect of Hydration on Membrane Nanostructure

Atomistic Simulation of Nafion Membrane. 2. Dynamics of Water Molecules and Hydronium Ions

Local correlation in the virtual space in multireference singles and doubles configuration interaction

Size extensive modification of local multireference configuration interaction

Characterization of shape and Auger resonances using the dilated one electron propagator method

Superposition State Molecular Dynamics

Treatment of shape and Auger resonances using the dilated electron propagator

An investigation of basis set effects in the characterization of electron - atom scattering resonances using the dilated electron propagator method

S-matrix expansions in view of complex dilation theories

Site-Specific Interactions in CO2 Capture by Lysinate Anion and Role of Water Using Density Functional Theory

Invoking chemical principles to predict the anions of dihydrooxazole family as prospective carbon capture moieties

Theoretical Assessment of Carbon Dioxide Reactivity in Methylpiperidines: A Conformational Investigation

Site-Specific Interactions in CO 2 Capture by Lysinate Anion and Role of Water Using Density Functional Theory

Quantum Chemistry Study of Proton Transport in Imidazole Chains

Mechanism of Proton Transport in Ionic-Liquid-Doped Perfluorosulfonic Acid Membranes

Atomistic Simulations of Hydrated Nafion and Temperature Effects on Hydronium Ion Mobility

Molecular dynamics simulations of side chain pendants of perfluorosulfonic acid polymer electrolyte membranes

Molecular Simulations of Anion and Temperature Dependence on Structure and Dynamics of 1‑Hexyl-3-methylimidazolium Ionic Liquids

Experimental and Theoretical Investigation of the Ion Conduction Mechanism of Tris(adiponitrile)perchloratosodium, a Self-Binding, Melt-Castable Crystalline Sodium Electrolyte

Effect of Concentration and Temperature on the Structure and Ion Transport in Diglyme-Based Sodium-Ion Electrolyte

Quantum Mechanical Investigation of Proton Transport in Imidazolium Methanesulfonate Ionic liquid

Molecular mechanism of CO 2 absorption in phosphonium amino acid ionic liquid

Atomistic simulations of structure and dynamics of hydrated Aciplex polymer electrolyte membrane

Molecular dynamics simulations of triflic acid and triflate ion/water mixtures: A proton conducting electrolytic component in fuel cells

A soft co-crystalline solid electrolyte for lithium-ion batteries

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