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Solvation at metal/water interfaces: An ab initio molecular dynamics benchmark of common computational approaches

The Journal of chemical physics, 2020-04, Vol.152 (14), p.144703-144703

2020

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Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics

Journal of chemical theory and computation, 2019-12, Vol.15 (12), p.6895-6906

2019

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Solvation Effects for Oxygen Evolution Reaction Catalysis on IrO2(110)

Journal of physical chemistry. C, 2017-06, Vol.121 (21), p.11455-11463

2017

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Solvent–Adsorbate Interactions and Adsorbate-Specific Solvent Structure in Carbon Dioxide Reduction on a Stepped Cu Surface

Journal of physical chemistry. C, 2019-03, Vol.123 (10), p.5999-6009

2019

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Facile Electron Transfer to CO2 during Adsorption at the Metal|Solution Interface

Journal of physical chemistry. C, 2019-12, Vol.123 (48), p.29278-29283

2019

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Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer

Nature communications, 2018-08, Vol.9 (1), p.3202-8, Article 3202

2018

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The Role of Roughening to Enhance Selectivity to C2+ Products during CO2 Electroreduction on Copper

ACS energy letters, 2021-09, Vol.6 (9), p.3252-3260

2021

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The mechanism for acetate formation in electrochemical CO reduction on Cu: selectivity with potential, pH, and nanostructuring

Energy & environmental science, 2022-09, Vol.15 (9), p.3978-399

2022

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Practical Considerations for Continuum Models Applied to Surface Electrochemistry

Chemphyschem, 2019-11, Vol.20 (22), p.3074-3080

2019

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Dipole-Field Interactions Determine the CO2 Reduction Activity of 2D Fe–N–C Single-Atom Catalysts

ACS catalysis, 2020-07, Vol.10 (14), p.7826-7835

2020

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Solar-driven electrochemical synthesis of ammonia using nitrate with 11% solar-to-fuel efficiency at ambient conditions

Energy & environmental science, 2021-12, Vol.14 (12), p.6349-6359

2021

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Achievements, Challenges, and Perspectives on Nitrogen Electrochemistry for Carbon‐Neutral Energy Technologies

Angewandte Chemie International Edition, 2023-03, Vol.62 (10), p.e202215938-n/a

International ed. in English, 2023

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Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models

ACS catalysis, 2019-02, Vol.9 (2), p.920-931

2019

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Predicting Chemical Reaction Barriers with a Machine Learning Model

Catalysis letters, 2019-09, Vol.149 (9), p.2347-2354

2019

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Modeling Heterogeneous Catalysis and Electrocatalysis

Chemphyschem, 2024-08, Vol.25 (15), p.e202400507-n/a

2024

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The Importance of Reaction Energy in Predicting Chemical Reaction Barriers with Machine Learning Models

Chemphyschem, 2024-07, Vol.25 (13), p.e202300933

2024

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Force-Based Method to Determine the Potential Dependence in Electrochemical Barriers

The journal of physical chemistry letters, 2022-06, Vol.13 (25), p.5719-5725

2022

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Implications of the fractional charge of hydroxide at the electrochemical interface

Physical chemistry chemical physics : PCCP, 2020-04, Vol.22 (13), p.6964-6969

2020

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Pathway toward Scalable Energy-Efficient Li-Mediated Ammonia Synthesis

ACS applied materials & interfaces, 2024-04, Vol.16 (13), p.16203-16212

2024

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Electrochemical Reduction of Nitrates on CoO Nanoclusters‐Functionalized Graphene with Highest Mass Activity and Nearly 100% Selectivity to Ammonia

Advanced energy materials, 2023-05, Vol.13 (17), p.n/a

2023

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Atomistic Insight into Cation Effects on Binding Energies in Cu-Catalyzed Carbon Dioxide Reduction

Journal of physical chemistry. C, 2020-11, Vol.124 (45), p.24765-24775

2020

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Understanding ion-transfer reactions in silver electrodissolution and electrodeposition from first-principles calculations and experiments

Chemical science (Cambridge), 2024-03, Vol.15 (13), p.4996-58

2024

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Transition Metal Arsenide Catalysts for the Hydrogen Evolution Reaction

Journal of physical chemistry. C, 2019-10, Vol.123 (39), p.24007-24012

2019

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Micro-kinetic model of electrochemical carbon dioxide reduction over platinum in non-aqueous solvents

Physical chemistry chemical physics : PCCP, 2020-04, Vol.22 (16), p.94-945

2020

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Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals

Physical chemistry chemical physics : PCCP, 2021-04, Vol.23 (15), p.9394-946

2021

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Solvation at metal/water interfaces: An ab initio molecular dynamics benchmark of common computational approaches

Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics

Solvation Effects for Oxygen Evolution Reaction Catalysis on IrO2(110)

Solvent–Adsorbate Interactions and Adsorbate-Specific Solvent Structure in Carbon Dioxide Reduction on a Stepped Cu Surface

Facile Electron Transfer to CO2 during Adsorption at the Metal|Solution Interface

Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer

The Role of Roughening to Enhance Selectivity to C2+ Products during CO2 Electroreduction on Copper

The mechanism for acetate formation in electrochemical CO reduction on Cu: selectivity with potential, pH, and nanostructuring

Practical Considerations for Continuum Models Applied to Surface Electrochemistry

Dipole-Field Interactions Determine the CO2 Reduction Activity of 2D Fe–N–C Single-Atom Catalysts

Solar-driven electrochemical synthesis of ammonia using nitrate with 11% solar-to-fuel efficiency at ambient conditions

Achievements, Challenges, and Perspectives on Nitrogen Electrochemistry for Carbon‐Neutral Energy Technologies

Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models

Predicting Chemical Reaction Barriers with a Machine Learning Model

Modeling Heterogeneous Catalysis and Electrocatalysis

The Importance of Reaction Energy in Predicting Chemical Reaction Barriers with Machine Learning Models

Force-Based Method to Determine the Potential Dependence in Electrochemical Barriers

Implications of the fractional charge of hydroxide at the electrochemical interface

Pathway toward Scalable Energy-Efficient Li-Mediated Ammonia Synthesis

Electrochemical Reduction of Nitrates on CoO Nanoclusters‐Functionalized Graphene with Highest Mass Activity and Nearly 100% Selectivity to Ammonia

Atomistic Insight into Cation Effects on Binding Energies in Cu-Catalyzed Carbon Dioxide Reduction

Understanding ion-transfer reactions in silver electrodissolution and electrodeposition from first-principles calculations and experiments

Transition Metal Arsenide Catalysts for the Hydrogen Evolution Reaction

Micro-kinetic model of electrochemical carbon dioxide reduction over platinum in non-aqueous solvents

Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals

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