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Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH

Journal of the American Chemical Society, 2018-06, Vol.140 (25), p.7787-7790

2018

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Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals

Proceedings of the National Academy of Sciences - PNAS, 2016-04, Vol.113 (14), p.3735-3739

2016

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Atomistic Description of Ionic Diffusion in PEO–LiTFSI: Effect of Temperature, Molecular Weight, and Ionic Concentration

Macromolecules, 2018-11, Vol.51 (21), p.8987-8995

2018

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Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction

Science (American Association for the Advancement of Science), 2016-12, Vol.354 (6318), p.1414-1419

2016

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Role of solvent-anion charge transfer in oxidative degradation of battery electrolytes

Nature communications, 2019-07, Vol.10 (1), p.3360-10, Article 3360

2019

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Theoretical Study of Solvent Effects on the Platinum-Catalyzed Oxygen Reduction Reaction

The journal of physical chemistry letters, 2010-03, Vol.1 (5), p.856-861

2010

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Quantum Mechanics Reactive Dynamics Study of Solid Li-Electrode/Li6PS5Cl-Electrolyte Interface

ACS energy letters, 2017-06, Vol.2 (6), p.1454-1459

2017

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DFT Prediction of Oxygen Reduction Reaction on Palladium–Copper Alloy Surfaces

ACS catalysis, 2014-04, Vol.4 (4), p.1189-1197

2014

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The Oxygen Reduction Reaction on Graphene from Quantum Mechanics: Comparing Armchair and Zigzag Carbon Edges

Journal of physical chemistry. C, 2017-11, Vol.121 (44), p.24408-24417

2017

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Mechanism for Degradation of Nafion in PEM Fuel Cells from Quantum Mechanics Calculations

Journal of the American Chemical Society, 2011-12, Vol.133 (49), p.19857-19863

2011

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Oxygen Hydration Mechanism for the Oxygen Reduction Reaction at Pt and Pd Fuel Cell Catalysts

The journal of physical chemistry letters, 2011-03, Vol.2 (6), p.572-576

2011

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DFT Study of Oxygen Reduction Reaction on Os/Pt Core–Shell Catalysts Validated by Electrochemical Experiment

ACS catalysis, 2015-03, Vol.5 (3), p.1568-1580

2015

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ReaxFF Reactive Force-Field Modeling of the Triple-Phase Boundary in a Solid Oxide Fuel Cell

The journal of physical chemistry letters, 2014-11, Vol.5 (22), p.4039-4043

2014

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Prediction of the Dependence of the Fuel Cell Oxygen Reduction Reactions on Operating Voltage from DFT Calculations

Journal of physical chemistry. C, 2012-03, Vol.116 (10), p.6166-6173

2012

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Effects of Zr dopants on properties of PtNi nanoparticles for ORR catalysis: A DFT modeling

The Journal of chemical physics, 2024-03, Vol.160 (12)

2024

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The effect of different environments on Nafion degradation: Quantum mechanics study

Journal of membrane science, 2013-06, Vol.437, p.276-285

2013

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Dynamics of Lithium Dendrite Growth and Inhibition: Pulse Charging Experiments and Monte Carlo Calculations

The journal of physical chemistry letters, 2014-05, Vol.5 (10), p.1721-1726

2014

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Structural, dynamic, and diffusion properties of a Li6(PS4)SCl superionic conductor from molecular dynamics simulations; prediction of a dramatically improved conductor

Journal of materials chemistry. A, Materials for energy and sustainability, 2022-07, Vol.10 (30), p.16319-16327

2022

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Factors affecting cyclic durability of all-solid-state lithium batteries using poly(ethylene oxide)-based polymer electrolytes and recommendations to achieve improved performance

Physical chemistry chemical physics : PCCP, 2018-11, Vol.20 (41), p.26098-26104

2018

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Computational modeling of structure and OH-anion diffusion in quaternary ammonium polysulfone hydroxide – Polymer electrolyte for application in electrochemical devices

Journal of membrane science, 2013-03, Vol.431, p.79-85

2013

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Finding Correlations of the Oxygen Reduction Reaction Activity of Transition Metal Catalysts with Parameters Obtained from Quantum Mechanics

Journal of physical chemistry. C, 2013-12, Vol.117 (50), p.26598-26607

2013

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Interface Structure in Li-Metal/[Pyr14][TFSI]-Ionic Liquid System from ab Initio Molecular Dynamics Simulations

The journal of physical chemistry letters, 2019-08, Vol.10 (16), p.4577-4586

2019

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Room-Temperature Lithium Phases from Density Functional Theory

Journal of physical chemistry. C, 2016-12, Vol.120 (48), p.27104-27108

2016

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Comparing the oxygen reduction reaction on selectively edge halogen doped graphene from quantum mechanics

Journal of catalysis, 2020-01, Vol.381, p.295-307

2020

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Characterization of the Solid Electrolyte Interphase at the Li Metal–Ionic Liquid Interface

Advanced energy materials, 2023-01, Vol.13 (3), p.n/a

2023

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Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH

Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals

Atomistic Description of Ionic Diffusion in PEO–LiTFSI: Effect of Temperature, Molecular Weight, and Ionic Concentration

Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction

Role of solvent-anion charge transfer in oxidative degradation of battery electrolytes

Theoretical Study of Solvent Effects on the Platinum-Catalyzed Oxygen Reduction Reaction

Quantum Mechanics Reactive Dynamics Study of Solid Li-Electrode/Li6PS5Cl-Electrolyte Interface

DFT Prediction of Oxygen Reduction Reaction on Palladium–Copper Alloy Surfaces

The Oxygen Reduction Reaction on Graphene from Quantum Mechanics: Comparing Armchair and Zigzag Carbon Edges

Mechanism for Degradation of Nafion in PEM Fuel Cells from Quantum Mechanics Calculations

Oxygen Hydration Mechanism for the Oxygen Reduction Reaction at Pt and Pd Fuel Cell Catalysts

DFT Study of Oxygen Reduction Reaction on Os/Pt Core–Shell Catalysts Validated by Electrochemical Experiment

ReaxFF Reactive Force-Field Modeling of the Triple-Phase Boundary in a Solid Oxide Fuel Cell

Prediction of the Dependence of the Fuel Cell Oxygen Reduction Reactions on Operating Voltage from DFT Calculations

Effects of Zr dopants on properties of PtNi nanoparticles for ORR catalysis: A DFT modeling

The effect of different environments on Nafion degradation: Quantum mechanics study

Dynamics of Lithium Dendrite Growth and Inhibition: Pulse Charging Experiments and Monte Carlo Calculations

Structural, dynamic, and diffusion properties of a Li6(PS4)SCl superionic conductor from molecular dynamics simulations; prediction of a dramatically improved conductor

Factors affecting cyclic durability of all-solid-state lithium batteries using poly(ethylene oxide)-based polymer electrolytes and recommendations to achieve improved performance

Computational modeling of structure and OH-anion diffusion in quaternary ammonium polysulfone hydroxide – Polymer electrolyte for application in electrochemical devices

Finding Correlations of the Oxygen Reduction Reaction Activity of Transition Metal Catalysts with Parameters Obtained from Quantum Mechanics

Interface Structure in Li-Metal/[Pyr14][TFSI]-Ionic Liquid System from ab Initio Molecular Dynamics Simulations

Room-Temperature Lithium Phases from Density Functional Theory

Comparing the oxygen reduction reaction on selectively edge halogen doped graphene from quantum mechanics

Characterization of the Solid Electrolyte Interphase at the Li Metal–Ionic Liquid Interface

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