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Direct Correlation between Ionic Liquid Transport Properties and Ion Pair Lifetimes: A Molecular Dynamics Study

The journal of physical chemistry letters, 2015-02, Vol.6 (4), p.700-705

2015

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Reliable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method

Journal of chemical theory and computation, 2015-08, Vol.11 (8), p.3537-3546

2015

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A Simple AIMD Approach to Derive Atomic Charges for Condensed Phase Simulation of Ionic Liquids

The journal of physical chemistry. B, 2012-08, Vol.116 (33), p.10036-10048

2012

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Atomistic Simulation of the Thermodynamic and Transport Properties of Ionic Liquids

Accounts of chemical research, 2007-11, Vol.40 (11), p.1200-1207

Maginn, Edward J

2007

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Deep Eutectic Solvents: A Review of Fundamentals and Applications

Chemical reviews, 2021-02, Vol.121 (3), p.1232-1285

2021

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Role of Molecular Modeling in the Development of CO2–Reactive Ionic Liquids

Chemical reviews, 2018-05, Vol.118 (10), p.5242-5260

2018

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System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers

The Journal of chemical physics, 2016-08, Vol.145 (7), p.074109-074109

2016

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Molecular dynamics study of the effect of alkyl chain length on melting points of [CnMIM][PF6] ionic liquids

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (26), p.13489-13499

2014

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Atomistic Simulation of the Absorption of Carbon Dioxide and Water in the Ionic Liquid 1-n-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide ([hmim][Tf2N]

The journal of physical chemistry. B, 2008-02, Vol.112 (7), p.2045-2055

2008

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The effect of C2 substitution on melting point and liquid phase dynamics of imidazolium based-ionic liquids: insights from molecular dynamics simulations

Physical chemistry chemical physics : PCCP, 2012-01, Vol.14 (35), p.12157-12164

2012

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Functionalized Phosphonium Cations Enable Zinc Metal Reversibility in Aqueous Electrolytes

Angewandte Chemie International Edition, 2021-05, Vol.60 (22), p.12438-12445

International ed. in English, 2021

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Evolution of microscopic heterogeneity and dynamics in choline chloride-based deep eutectic solvents

Nature communications, 2022-01, Vol.13 (1), p.219-219, Article 219

2022

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Solvation Structure and Dynamics of Li+ in Ternary Ionic Liquid–Lithium Salt Electrolytes

The journal of physical chemistry. B, 2019-01, Vol.123 (2), p.516-527

2019

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Continuous Fractional Component Monte Carlo: An Adaptive Biasing Method for Open System Atomistic Simulations

Journal of chemical theory and computation, 2007-07, Vol.3 (4), p.1451-1463

2007

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Effect of Temperature and Water Content on the Shear Viscosity of the Ionic Liquid 1-Ethyl-3-methylimidazolium Bis(trifluoromethanesulfonyl)imide As Studied by Atomistic Simulations

The journal of physical chemistry. B, 2007-05, Vol.111 (18), p.4867-4876

2007

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Effect of alkyl-group flexibility on the melting point of imidazolium-based ionic liquids

The Journal of chemical physics, 2020-07, Vol.153 (4), p.044504-044504

2020

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A Force Field for 3,3,3-Fluoro-1-propenes, Including HFO-1234yf

The journal of physical chemistry. B, 2010-08, Vol.114 (31), p.10133-10142

2010

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Molecular Topology and Local Dynamics Govern the Viscosity of Imidazolium-Based Ionic Liquids

The journal of physical chemistry. B, 2015-11, Vol.119 (47), p.14934-14944

2015

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Improvement in molecule exchange efficiency in Gibbs ensemble Monte Carlo: Development and implementation of the continuous fractional component move

Journal of computational chemistry, 2008-11, Vol.29 (15), p.2520-2530

2008

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Molecular Dynamics Study of the Ionic Liquid 1-n-Butyl-3-methylimidazolium Hexafluorophosphate

The journal of physical chemistry. B, 2002-12, Vol.106 (49), p.12807-12813

2002

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Evaluation and Refinement of the General AMBER Force Field for Nineteen Pure Organic Electrolyte Solvents

Journal of chemical and engineering data, 2018-09, Vol.63 (9), p.3488-3502

2018

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Molecular mechanisms of ionic liquid cytotoxicity probed by an integrated experimental and computational approach

Scientific reports, 2016-02, Vol.6 (1), p.19889, Article 19889

2016

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Anion Effects on Gas Solubility in Ionic Liquids

The journal of physical chemistry. B, 2005-04, Vol.109 (13), p.6366-6374

2005

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Making Sense of Enthalpy of Vaporization Trends for Ionic Liquids: New Experimental and Simulation Data Show a Simple Linear Relationship and Help Reconcile Previous Data

The journal of physical chemistry. B, 2013-05, Vol.117 (21), p.6473-6486

2013

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Molecular Simulation Study of Some Thermophysical and Transport Properties of Triazolium-Based Ionic Liquids

The journal of physical chemistry. B, 2006-09, Vol.110 (36), p.18026-18039

2006

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Direct Correlation between Ionic Liquid Transport Properties and Ion Pair Lifetimes: A Molecular Dynamics Study

Reliable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method

A Simple AIMD Approach to Derive Atomic Charges for Condensed Phase Simulation of Ionic Liquids

Atomistic Simulation of the Thermodynamic and Transport Properties of Ionic Liquids

Deep Eutectic Solvents: A Review of Fundamentals and Applications

Role of Molecular Modeling in the Development of CO2–Reactive Ionic Liquids

System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers

Molecular dynamics study of the effect of alkyl chain length on melting points of [CnMIM][PF6] ionic liquids

Atomistic Simulation of the Absorption of Carbon Dioxide and Water in the Ionic Liquid 1-n-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide ([hmim][Tf2N]

The effect of C2 substitution on melting point and liquid phase dynamics of imidazolium based-ionic liquids: insights from molecular dynamics simulations

Functionalized Phosphonium Cations Enable Zinc Metal Reversibility in Aqueous Electrolytes

Evolution of microscopic heterogeneity and dynamics in choline chloride-based deep eutectic solvents

Solvation Structure and Dynamics of Li+ in Ternary Ionic Liquid–Lithium Salt Electrolytes

Continuous Fractional Component Monte Carlo: An Adaptive Biasing Method for Open System Atomistic Simulations

Effect of Temperature and Water Content on the Shear Viscosity of the Ionic Liquid 1-Ethyl-3-methylimidazolium Bis(trifluoromethanesulfonyl)imide As Studied by Atomistic Simulations

Effect of alkyl-group flexibility on the melting point of imidazolium-based ionic liquids

A Force Field for 3,3,3-Fluoro-1-propenes, Including HFO-1234yf

Molecular Topology and Local Dynamics Govern the Viscosity of Imidazolium-Based Ionic Liquids

Improvement in molecule exchange efficiency in Gibbs ensemble Monte Carlo: Development and implementation of the continuous fractional component move

Molecular Dynamics Study of the Ionic Liquid 1-n-Butyl-3-methylimidazolium Hexafluorophosphate

Evaluation and Refinement of the General AMBER Force Field for Nineteen Pure Organic Electrolyte Solvents

Molecular mechanisms of ionic liquid cytotoxicity probed by an integrated experimental and computational approach

Anion Effects on Gas Solubility in Ionic Liquids

Making Sense of Enthalpy of Vaporization Trends for Ionic Liquids: New Experimental and Simulation Data Show a Simple Linear Relationship and Help Reconcile Previous Data

Molecular Simulation Study of Some Thermophysical and Transport Properties of Triazolium-Based Ionic Liquids

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