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Catalysis

Working Paper

The importance of reaction energy in predicting chemical reaction barriers with machine learning models

Nithin Lalith, Aayush Singh, Joseph Gauthier

Version 2 posted 01 March 2024

323

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Catalysis

Working Paper

Calcium as a Mediator for the Electrochemical Synthesis of NH3

Ishita Goyal, Nishithan Kani, Rajan Bhawnani, Aayush Singh, Joseph Gauthier, Meenesh Singh

Version 1 posted 11 October 2023

307

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Theoretical and Computational Chemistry

Working Paper

Understanding Ion-transfer Reactions in Silver Corrosion and Electrodeposition from First-principles Calculations and Experiments

Richard Kang, Yang Zhao, Diptarka Hait, Joseph Gauthier, Paul Kempler, Kira Thurman, Shannon Boettcher, Martin Head-Gordon

Version 1 posted 06 October 2023

510

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Catalysis

Working Paper

A simple evaluation of adiabatic proton tunneling across the electrified double layer

Mahsa Askari, Reagan Huckabee, Joseph Gauthier

Version 1 posted 29 February 2024

117

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Catalysis

Working Paper

Implications of the Fractional Charge of Hydroxide at the Electrochemical Interface

Joseph Gauthier, Leanne D. Chen, Michal Bajdich, Karen Chan

Version 1 posted 22 August 2019

624

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Catalysis

Working Paper

Discovery of Ag as an Active and Selective Catalyst for the Electrochemical Synthesis of Urea from NO3- and CO2 with ~100 % Selectivity at -100 mA/cm2 Urea Current Density

Nishithan Kani, Ishita Goyal, Samuel Olusegun, Rajan Bhawnani, Joseph Gauthier, Meenesh Singh

Version 1 posted 23 March 2023

918

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Catalysis

Working Paper

Mechanism for acetate formation in electrochemical CO(2) reduction on Cu: Selectivity with potential, pH, and nanostructuring

Hendrik H. Heenen, Haeun Shin, Georg Kastlunger, Sean Overa, Joseph A. Gauthier, Feng Jiao, Karen Chan

Version 4 posted 03 August 2022

2,521

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Catalysis

Working Paper

Practical Considerations for Continuum Models Applied to Surface Electrochemistry

Joseph Gauthier, Colin Dickens, Stefan Ringe, Karen Chan

Version 1 posted 28 May 2019

756

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Catalysis

Working Paper

Dipole Field Interactions Determine the CO2 Reduction Activity of 2D FeNC Single Atom Catalysts

Sudarshan Vijay, Joseph Gauthier, Hendrik Heenen, Vanessa Jane Bukas, Henrik Høgh Kristoffersen, Karen Chan

Version 2 posted 27 March 2020

775

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Catalysis

Working Paper

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

Joseph Gauthier, Colin Dickens, Hendrik H. Heenen, Stefan Ringe, Karen Chan

Version 1 posted 01 July 2019

835

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Refine Search

14 results in Joseph A Gauthier in Authors: Joseph A Gauthier

The importance of reaction energy in predicting chemical reaction barriers with machine learning models

Calcium as a Mediator for the Electrochemical Synthesis of NH3

Understanding Ion-transfer Reactions in Silver Corrosion and Electrodeposition from First-principles Calculations and Experiments

A simple evaluation of adiabatic proton tunneling across the electrified double layer

Implications of the Fractional Charge of Hydroxide at the Electrochemical Interface

Discovery of Ag as an Active and Selective Catalyst for the Electrochemical Synthesis of Urea from NO3- and CO2 with ~100 % Selectivity at -100 mA/cm2 Urea Current Density

Mechanism for acetate formation in electrochemical CO(2) 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 FeNC Single Atom Catalysts

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

14 results in Authors: Joseph A Gauthier