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Theoretical and Computational Chemistry

Working Paper

autodE: Automated Calculation of Reaction Energy Profiles – Application to Organic and Organometallic Reactions

Tom Young, Joseph Silcock, Alistair Sterling, Fernanda Duarte

Version 1 posted 12 August 2020

1,237

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Catalysis

Working Paper

Revisiting Catalytic Cycles: A Broader View Through the Energy Span Model

Diego Garay-Ruiz, Carles Bo

Version 1 posted 28 May 2020

1,013

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Organic Chemistry

Working Paper

Benchmark of Density Functional Theory Methods for the Study of Organic Polysulfides

Jyoti Sharma, Pier Alexandre Champagne

Version 1 posted 26 April 2022

782

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Catalysis

Working Paper

Hydrophobic molecular assembly at the gas-liquid-solid interface drives highly selective CO2 electromethanation

Morgan McKee, Maximilian Kutter, Dieter Lentz, Moritz Kuehnel, Nikolay Kornienko

Version 1 posted 07 February 2023

642

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1

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Organic Chemistry

Working Paper

Experimental and Theoretical Studies on the Reactions of Aliphatic Imines with Isocyanates

Etienne Cotter, Felix Pultar, Sereina Riniker, Karl-Heinz Altmann

Version 2 posted 09 October 2023

339

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Organic Chemistry

Working Paper

Hypersensitive Inhibition of Organocatalysts by Halide Salts

Teppo Leino, Dimitris Noutsias, Kaisa Helttunen, Jani Moilanen, Eeki Tarkkonen, Elina Kalenius, Anniina Kiesilä, Petri Pihko

Version 2 posted 15 September 2023

308

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Catalysis

Working Paper

Sustainable Electrosynthesis of Cyclohexanone Oxime through Nitrate Reduction on a Zn-Cu Alloy Catalyst

Jonathan Sharp, Anna Ciotti, Hayley Andrews, Shaktiswaran Udayasurian, Max García-Melchor, Tengfei Li

Version 1 posted 20 December 2023

268

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1

Citations

Catalysis

Working Paper

Origin of the volcano-like ethanol oxidative dehydrogenation activity trend for VOx/CeO2 catalysts uncovered by operando time-resolved XAS

Olga V. Safonova, Anna Zabilska, Maxim Zabilskiy, Rob Jeremiah G. Nuguid, Adam H. Clark, Maarten Nachtegaal, Oliver Kröcher

Version 1 posted 03 October 2022

165

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Catalysis

Working Paper

Analysis of Preferred Mechanisms of CO Oxidation with Atomically Dispersed Pt1/TiO2 Using the Energetic Span Model

Selin Bac, Shaama Mallikarjun Sharada

Version 1 posted 21 December 2021

340

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Organometallic Chemistry

Working Paper

Dissecting Transmetalation Reactions at the Molecular Level: Aryl Transfer in Copper-Tetraarylborate Complexes

Finn Kraft, Marcel Sommer, Alexandr Y. Pereverzev, Jana Roithová, Thomas Auth, Konrad Koszinowski

Version 1 posted 27 June 2024

219

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57 results in reaction mechanisms in Keywords: reaction mechanisms

autodE: Automated Calculation of Reaction Energy Profiles – Application to Organic and Organometallic Reactions

Revisiting Catalytic Cycles: A Broader View Through the Energy Span Model

Benchmark of Density Functional Theory Methods for the Study of Organic Polysulfides

Hydrophobic molecular assembly at the gas-liquid-solid interface drives highly selective CO2 electromethanation

Experimental and Theoretical Studies on the Reactions of Aliphatic Imines with Isocyanates

Hypersensitive Inhibition of Organocatalysts by Halide Salts

Sustainable Electrosynthesis of Cyclohexanone Oxime through Nitrate Reduction on a Zn-Cu Alloy Catalyst

Origin of the volcano-like ethanol oxidative dehydrogenation activity trend for VOx/CeO2 catalysts uncovered by operando time-resolved XAS

Analysis of Preferred Mechanisms of CO Oxidation with Atomically Dispersed Pt1/TiO2 Using the Energetic Span Model

Dissecting Transmetalation Reactions at the Molecular Level: Aryl Transfer in Copper-Tetraarylborate Complexes

57 results in Keywords: reaction mechanisms