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Role and Dynamics of Transition Metal Carbides in Methane Coupling

Seraphine B.X.Y. Zhang, Quentin Pessemesse, Lukas Lätsch, Konstantin M. Engel, Wendelin J. Stark, Alexander P. van Bavel, Andrew D. Horton, Pierre-Adrien Payard, Christophe Copéret

Version 1 posted 13 September 2022

427

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Theoretical and Computational Chemistry

Working Paper

Assigning 1H Chemical Shifts in Paramagnetic Mono and Bimetallic Surface Sites using DFT: a Case Study on the Union Carbide Polymerization Catalyst

Anna Giorgia Nobile, David Trummer, Zachariah J. Berkson, Michael Wörle, Christophe Copéret, Pierre-Adrien Payard

Version 1 posted 09 December 2022

160

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Catalysis

Working Paper

Union Carbide Polymerization Catalysts: from Uncovering Active Site Structures to Designing Molecularly-Defined Analogs

David Trummer, Anna Nobile, Pierre-Adrien Payard, Anton Ashuiev, Yuya Kakiuchi, Daniel Klose, Gunnar Jeschke, Christophe Copéret

Version 2 posted 21 July 2022

535

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Catalysis

Working Paper

Copper Reactivity Can be Tuned to Catalyse the Stereoselective Synthesis of 2-Deoxy Glycosides from Glycals

Carlos Palo-Nieto, Abhijit Sau, Robin Jeanneret, Pierre-Adrien Payard, Maristela Braga Martins-Teixeira, Ivone Carvalho, Laurence Grimaud, M. Carmen Galan

Version 3 posted 16 October 2019

1,306

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Catalysis

Working Paper

Salt-Enhanced Oxidative Addition of Iodobenzene to Pd: an Inter-play Between Cation, Anion and Pd-Pd Cooperative Effects

Haosheng Liang, Jordan Rio, Lionel Perrin, Pierre-Adrien Payard

Version 1 posted 20 December 2021

280

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1

Citations

Catalysis

Working Paper

Harnessing Multi-Center-2-Electron Bonds for Carbene Metal–Hydride Nanocluster Catalysis

Quentin Pessemesse, Skyler D. Mendozza, Jesse L. Peltier, Elguja Gojiashvili, Anne K. Ravn, Jan Lorkowski, Milan Gembicky, Sourav S. Bera, Pierre-Adrien Payard, Keary M. Engle, Rodolphe Jazzar

Version 1 posted 22 August 2024

55

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Theoretical and Computational Chemistry

Working Paper

Computed vs Experimental Energy Barriers in Solution: Influence of the type of the density functional approximation.

Aurore E. F. Denjean, Jordan Rio, Ilaria Ciofini, Marie-Eve L. Perrin, Pierre-Adrien Payard

Version 1 posted 20 March 2024

166

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Organometallic Chemistry

Working Paper

Organozinc reagents in solution: insights from ab initio molecular dynamics and X-ray absorption spectroscopy

Quentin PESSEMESSE, Jordan RIO, Michele CASCELLA, Pierre-Adrien PAYARD, Marie-Eve L. PERRIN

Version 1 posted 02 August 2024

70

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Catalysis

Working Paper

A Robust and Efficient Propane Dehydrogenation Catalyst from Unexpectedly Segregated Pt2Mn Nanoparticles

Lukas Rochlitz, Quentin Pessemesse, Jörg W. A. Fischer, Daniel Klose, Adam H. Clark, Milivoj Plodinec, Gunnar Jeschke, Pierre-Adrien Payard, Christophe Copéret

Version 2 posted 22 June 2022

467

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Catalysis

Working Paper

Metadynamics Simulations Reveal Alloying-Dealloying Processes During CO2 Hydrogenation with Bimetallic PdGa Nanoparticle Catalysts

Julian F. Baumgärtner, Andreas Müller, Scott R. Docherty, Aleix Comas-Vives, Pierre-Adrien Payard, Christophe Copéret

Version 3 posted 29 September 2023

683

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10 results in Pierre-Adrien Payard in Authors: Pierre-Adrien Payard

Role and Dynamics of Transition Metal Carbides in Methane Coupling

Assigning 1H Chemical Shifts in Paramagnetic Mono and Bimetallic Surface Sites using DFT: a Case Study on the Union Carbide Polymerization Catalyst

Union Carbide Polymerization Catalysts: from Uncovering Active Site Structures to Designing Molecularly-Defined Analogs

Copper Reactivity Can be Tuned to Catalyse the Stereoselective Synthesis of 2-Deoxy Glycosides from Glycals

Salt-Enhanced Oxidative Addition of Iodobenzene to Pd: an Inter-play Between Cation, Anion and Pd-Pd Cooperative Effects

Harnessing Multi-Center-2-Electron Bonds for Carbene Metal–Hydride Nanocluster Catalysis

Computed vs Experimental Energy Barriers in Solution: Influence of the type of the density functional approximation.

Organozinc reagents in solution: insights from ab initio molecular dynamics and X-ray absorption spectroscopy

A Robust and Efficient Propane Dehydrogenation Catalyst from Unexpectedly Segregated Pt2Mn Nanoparticles

Metadynamics Simulations Reveal Alloying-Dealloying Processes During CO2 Hydrogenation with Bimetallic PdGa Nanoparticle Catalysts

10 results in Authors: Pierre-Adrien Payard