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Physical Chemistry

Working Paper

Interplay of catalyst corrosion and homogeneous reactive oxygen species in electrochemical ozone production

Rayan Alaufey, Lingyan Zhao, Andrew Lindsay, Tana Siboonruang, Qin Wu, John Keith, Ezra Wood, Maureen Tang

Version 1 posted 20 November 2023

250

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Physical Chemistry

Working Paper

A Paramedic Treatment for Modeling Explicitly Solvated Chemical Reaction Mechanisms

Yasemin Basdogan, John Keith

Version 1 posted 28 March 2018

562

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Theoretical and Computational Chemistry

Working Paper

Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms

alex maldonado, Satoshi Hagiwara, Tae Hoon Choi, Frank Eckert, Kathleen Schwarz, Ravishankar Sundararaman, Minoru Otani, John Keith

Version 1 posted 05 October 2020

705

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Catalysis

Working Paper

Machine Learning Models Correct Systematic Errors in Alchemical Perturbation Density Functional Theory Applications to Catalysis

Charles D. Griego, Lingyan Zhao, Karthikeyan Saravanan, John Keith

Version 1 posted 07 May 2020

467

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Analytical Chemistry

Working Paper

Benchmarking Computational Alchemy for Carbide, Nitride, and Oxide Catalysts

Charles D. Griego, Karthikeyan Saravanan, John Keith

Version 1 posted 24 September 2018

890

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Catalysis

Working Paper

Free Standing Nanoporous Pd Alloys as CO Poisoning Tolerant Electrocatalysts for the Electrochemical Reduction of CO2 to Formate

Swarnendu Chatterjee, Charles D. Griego, James Hart, Yawei Li, Mitra Taheri, John Keith, Joshua Snyder

Version 1 posted 21 January 2019

1,120

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Organic Chemistry

Working Paper

Short-Chained Anthracene Strapped Porphyrins and Their Endoperoxides

Susan Callaghan, Keith Flanagan, John E. O'Brien, Mathias O.. Senge

Version 1 posted 05 March 2020

361

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Chemical Engineering and Industrial Chemistry

Working Paper

A Bond-Energy/Bond-Order and Populations Relationship

Barbaro Zulueta, Sonia Tulyani, Philip Westmoreland, Michael Frisch, E. James Petersson, George Petersson, John Keith

Version 1 posted 07 April 2022

869

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Theoretical and Computational Chemistry

Working Paper

Modeling molecular ensembles with gradient-domain machine learning force fields

Alex M. Maldonado, Igor Poltavsky, Valentin Vassilev-Galindo, Alexandre Tkatchenko, John A. Keith

Version 2 posted 03 May 2023

562

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Organometallic Chemistry

Working Paper

The Key Role of the Latent N-H Group in Milstein's Catalyst for Ester Hydrogenation

John Pham, Cole Jarczyk, Eamon Reynolds, Sophie Kelly, Thao Kim, Tianyi He, Jason Keith, Anthony Chianese

Version 2 posted 17 May 2021

815

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Refine Search

19 results in John Keith in Authors: John Keith

Interplay of catalyst corrosion and homogeneous reactive oxygen species in electrochemical ozone production

A Paramedic Treatment for Modeling Explicitly Solvated Chemical Reaction Mechanisms

Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms

Machine Learning Models Correct Systematic Errors in Alchemical Perturbation Density Functional Theory Applications to Catalysis

Benchmarking Computational Alchemy for Carbide, Nitride, and Oxide Catalysts

Free Standing Nanoporous Pd Alloys as CO Poisoning Tolerant Electrocatalysts for the Electrochemical Reduction of CO2 to Formate

Short-Chained Anthracene Strapped Porphyrins and Their Endoperoxides

A Bond-Energy/Bond-Order and Populations Relationship

Modeling molecular ensembles with gradient-domain machine learning force fields

The Key Role of the Latent N-H Group in Milstein's Catalyst for Ester Hydrogenation

19 results in Authors: John Keith