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Ion Correlation and Collective Dynamics in BMIM/BF4‑Based Organic Electrolytes: From Dilute Solutions to the Ionic Liquid Limit

The journal of physical chemistry. B, 2018-07, Vol.122 (28), p.7154-7169

2018

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Interference of electrical double layers: Confinement effects on structure, dynamics, and screening of ionic liquids

The Journal of chemical physics, 2020-02, Vol.152 (7), p.074709-074709

2020

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Influence of Electronic Polarization on the Structure of Ionic Liquids

The journal of physical chemistry letters, 2018-08, Vol.9 (16), p.4765-4770

2018

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Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-03, Vol.117 (10), p.2053-2066

2013

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Evaluation of Force Field Performance for High-Throughput Screening of Gas Uptake in Metal–Organic Frameworks

Journal of physical chemistry. C, 2015-02, Vol.119 (6), p.3143-3152

2015

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Proton Transport in [BMIM+][BF4 –]/Water Mixtures Near the Percolation Threshold

The journal of physical chemistry. B, 2020-07, Vol.124 (28), p.5957-5970

2020

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Grotthuss Transport of Iodide in EMIM/I3 Ionic Crystal

The journal of physical chemistry. B, 2018-01, Vol.122 (1), p.250-257

2018

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Ab Initio, Physically Motivated Force Fields for CO2 Adsorption in Zeolitic Imidazolate Frameworks

Journal of physical chemistry. C, 2012-01, Vol.116 (2), p.1892-1903

2012

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Capacitance of Carbon Nanotube/Graphene Composite Electrodes with [BMIM+][BF4 –]/Acetonitrile: Fixed Voltage Molecular Dynamics Simulations

Journal of physical chemistry. C, 2022-04, Vol.126 (13), p.5822-5837

McDaniel, Jesse G

2022

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Tuning Water Networks via Ionic Liquid/Water Mixtures

International journal of molecular sciences, 2020-01, Vol.21 (2), p.403

2020

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Polarization Effects in Binary [BMIM+][BF4 –]/1,2-Dichloroethane, Acetone, Acetonitrile, and Water Electrolytes

The journal of physical chemistry. B, 2018-04, Vol.122 (15), p.4345-4355

McDaniel, Jesse G

2018

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Understanding the Properties of Ionic Liquids: Electrostatics, Structure Factors, and Their Sum Rules

The journal of physical chemistry. B, 2019-04, Vol.123 (16), p.3499-3512

2019

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Electrostatic Interactions Govern “Odd/Even” Effects in Water-Induced Gemini Surfactant Self-Assembly

The journal of physical chemistry. B, 2017-01, Vol.121 (3), p.565-576

2017

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Generalized Helmholtz model describes capacitance profiles of ionic liquids and concentrated aqueous electrolytes

The Journal of chemical physics, 2024-04, Vol.160 (16)

2024

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On the Miscibility and Immiscibility of Ionic Liquids and Water

The journal of physical chemistry. B, 2019-06, Vol.123 (25), p.5343-5356

2019

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DFT-based QM/MM with particle-mesh Ewald for direct, long-range electrostatic embedding

The Journal of chemical physics, 2022-05, Vol.156 (17), p.174105-174105

2022

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Free energy barriers for TMEA+, TMA+, and BF4- ion diffusion through nanoporous carbon electrodes

Carbon (New York), 2020-05, Vol.161 (C), p.550-561

2020

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PyDFT-QMMM: A modular, extensible software framework for DFT-based QM/MM molecular dynamics

The Journal of chemical physics, 2024-07, Vol.161 (3)

2024

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Structure–Capacitance Relationships of Graphene/Ionic Liquid Electrolyte Double Layers

Journal of physical chemistry. C, 2021-09, Vol.125 (37), p.20204-20218

2021

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Inner Layer Capacitance of Organic Electrolytes from Constant Voltage Molecular Dynamics

Journal of physical chemistry. C, 2020-02, Vol.124 (5), p.2907-2922

2020

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Deep Eutectic Solvents: Molecular Simulations with a First-Principles Polarizable Force Field

The journal of physical chemistry. B, 2021-07, Vol.125 (26), p.7177-7186

2021

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N‑Heterocyclic Carbene Formation in the Ionic Liquid [EMIM+][OAc–]: Elucidating Solvation Effects with Reactive Molecular Dynamics Simulations

The journal of physical chemistry. B, 2023-06, Vol.127 (23), p.5317-5333

2023

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Ab Initio Force Fields for Organic Anions: Properties of [BMIM][TFSI], [BMIM][FSI], and [BMIM][OTf] Ionic Liquids

The journal of physical chemistry. B, 2018-04, Vol.122 (14), p.4101-4114

2018

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Proper Thermal Equilibration of Simulations with Drude Polarizable Models: Temperature-Grouped Dual-Nosé–Hoover Thermostat

The journal of physical chemistry letters, 2019-12, Vol.10 (23), p.7523-7530

2019

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Physics-based, neural network force fields for reactive molecular dynamics: Investigation of carbene formation from [EMIM+][OAc−]

The Journal of chemical physics, 2021-09, Vol.155 (10), p.104112-104112

2021

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Ion Correlation and Collective Dynamics in BMIM/BF4‑Based Organic Electrolytes: From Dilute Solutions to the Ionic Liquid Limit

Interference of electrical double layers: Confinement effects on structure, dynamics, and screening of ionic liquids

Influence of Electronic Polarization on the Structure of Ionic Liquids

Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory

Evaluation of Force Field Performance for High-Throughput Screening of Gas Uptake in Metal–Organic Frameworks

Proton Transport in [BMIM+][BF4 –]/Water Mixtures Near the Percolation Threshold

Grotthuss Transport of Iodide in EMIM/I3 Ionic Crystal

Ab Initio, Physically Motivated Force Fields for CO2 Adsorption in Zeolitic Imidazolate Frameworks

Capacitance of Carbon Nanotube/Graphene Composite Electrodes with [BMIM+][BF4 –]/Acetonitrile: Fixed Voltage Molecular Dynamics Simulations

Tuning Water Networks via Ionic Liquid/Water Mixtures

Polarization Effects in Binary [BMIM+][BF4 –]/1,2-Dichloroethane, Acetone, Acetonitrile, and Water Electrolytes

Understanding the Properties of Ionic Liquids: Electrostatics, Structure Factors, and Their Sum Rules

Electrostatic Interactions Govern “Odd/Even” Effects in Water-Induced Gemini Surfactant Self-Assembly

Generalized Helmholtz model describes capacitance profiles of ionic liquids and concentrated aqueous electrolytes

On the Miscibility and Immiscibility of Ionic Liquids and Water

DFT-based QM/MM with particle-mesh Ewald for direct, long-range electrostatic embedding

Free energy barriers for TMEA+, TMA+, and BF4- ion diffusion through nanoporous carbon electrodes

PyDFT-QMMM: A modular, extensible software framework for DFT-based QM/MM molecular dynamics

Structure–Capacitance Relationships of Graphene/Ionic Liquid Electrolyte Double Layers

Inner Layer Capacitance of Organic Electrolytes from Constant Voltage Molecular Dynamics

Deep Eutectic Solvents: Molecular Simulations with a First-Principles Polarizable Force Field

N‑Heterocyclic Carbene Formation in the Ionic Liquid [EMIM+][OAc–]: Elucidating Solvation Effects with Reactive Molecular Dynamics Simulations

Ab Initio Force Fields for Organic Anions: Properties of [BMIM][TFSI], [BMIM][FSI], and [BMIM][OTf] Ionic Liquids

Proper Thermal Equilibration of Simulations with Drude Polarizable Models: Temperature-Grouped Dual-Nosé–Hoover Thermostat

Physics-based, neural network force fields for reactive molecular dynamics: Investigation of carbene formation from [EMIM+][OAc−]

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