ITEMM

Interface Theory-Experiment:

Mechanisms & Modeling

Our research group (Interface Theory Experiment: Mechanism & Modeling) use synergistical interplay between theory and experiment to decipher chemical mechanisms. Our research is dedicated to the understanding and modeling of complex catalytic systems through a multidisciplinary approach: at the interphase between advanced physicochemical characterization and multi-scale computer modeling. We are particularly interested in polymetallic mechanisms (clusters of metals in solutions, supported nanoparticles, etc.), mechanisms of transmetalation reactions, descriptor development for the optimization assisted by artificial intelligence of reactions and the calculation of spectroscopic properties for the characterization of non-isolable species.

forme_membres_ICBMS Mingyu CHEN

Mingyu CHEN

PhD student

forme_membres_ICBMS Haosheng LIANG

Haosheng LIANG

PhD Student

forme_membres_ICBMS Pierre-Adrien PAYARD

Pierre-Adrien PAYARD

Associate Professor

forme_membres_ICBMS Marie-Eve L.  PERRIN

Marie-Eve L. PERRIN

CNRS Research Professor

forme_membres_ICBMS Quentin PESSEMESSE

Quentin PESSEMESSE

PhD student

forme_membres_ICBMS Jordan RIO

Jordan RIO

PhD student

forme_membres_ICBMS Steven ROLDAN

Steven ROLDAN

Postdoctoral researcher

forme_membres_ICBMS Ludmilla VERRIEUX

Ludmilla VERRIEUX

PhD student

Joint theory / experiment studies for the understanding and the optimization of complex catalytic systems
forme_membres_ICBMS Mingyu CHEN

Mingyu CHEN

PhD student

forme_membres_ICBMS Haosheng LIANG

Haosheng LIANG

PhD Student

forme_membres_ICBMS Pierre-Adrien PAYARD

Pierre-Adrien PAYARD

Associate Professor

forme_membres_ICBMS Marie-Eve L.  PERRIN

Marie-Eve L. PERRIN

CNRS Research Professor

forme_membres_ICBMS Quentin PESSEMESSE

Quentin PESSEMESSE

PhD student

forme_membres_ICBMS Jordan RIO

Jordan RIO

PhD student

forme_membres_ICBMS Steven ROLDAN

Steven ROLDAN

Postdoctoral researcher

forme_membres_ICBMS Ludmilla VERRIEUX

Ludmilla VERRIEUX

PhD student

Methods optimization for the calculation of reaction pathways (static / dynamic) and the subsequent construction of microkinetic models
forme_membres_ICBMS Haosheng LIANG

Haosheng LIANG

PhD Student

forme_membres_ICBMS Pierre-Adrien PAYARD

Pierre-Adrien PAYARD

Associate Professor

forme_membres_ICBMS Marie-Eve L.  PERRIN

Marie-Eve L. PERRIN

CNRS Research Professor

forme_membres_ICBMS Quentin PESSEMESSE

Quentin PESSEMESSE

PhD student

forme_membres_ICBMS Jordan RIO

Jordan RIO

PhD student

forme_membres_ICBMS Steven ROLDAN

Steven ROLDAN

Postdoctoral researcher

forme_membres_ICBMS Ludmilla VERRIEUX

Ludmilla VERRIEUX

PhD student

Kinetic monitoring and identification of non-isolatable intermediates using computed data (NMR, EPR, IR, electrochemistry, XAS, Mossbauer)
forme_membres_ICBMS Mingyu CHEN

Mingyu CHEN

PhD student

forme_membres_ICBMS Pierre-Adrien PAYARD

Pierre-Adrien PAYARD

Associate Professor

forme_membres_ICBMS Quentin PESSEMESSE

Quentin PESSEMESSE

PhD student

forme_membres_ICBMS Steven ROLDAN

Steven ROLDAN

Postdoctoral researcher

Understanding environmental effects (salts, solvents, additives) on elementary steps (oxidative addition, transmetallation) mediated by complex polymetallic systems
forme_membres_ICBMS Haosheng LIANG

Haosheng LIANG

PhD Student

forme_membres_ICBMS Pierre-Adrien PAYARD

Pierre-Adrien PAYARD

Associate Professor

forme_membres_ICBMS Marie-Eve L.  PERRIN

Marie-Eve L. PERRIN

CNRS Research Professor

forme_membres_ICBMS Quentin PESSEMESSE

Quentin PESSEMESSE

PhD student

forme_membres_ICBMS Jordan RIO

Jordan RIO

PhD student

forme_membres_ICBMS Ludmilla VERRIEUX

Ludmilla VERRIEUX

PhD student

Publications Find the most recent scientific contributions

Union Carbide Ethylene Polymerization Catalyst: 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

Chem. Sci., 2022, 13, 11091-11098

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Grafting of Group-10 Organometallic Complexes on Silicas: Differences and Similarities, Surprises and Rationale

Domenico Gioffrè, Lukas Rochlitz, Pierre-Adrien Payard, Alexander Yakimov, Christophe Copéret

Helv. Chim. Acta 2022, e202200073

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

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

J. Am. Chem. Soc. 2022, 144 (29), 13384–13393

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Cationic Phenoxyimine Complexes of Yttrium: Synthesis, Characterization, and Living Polymerization of Isoprene

Alexis D. Oswald, Ludmilla Verrieux, Pierre-Alain R. Breuil, Hélène Olivier-Bourbigou, Julien Thuilliez, Florent Vaultier, Mostafa Taoufik*, Lionel Perrin*, and Christophe Boisson*

Organometallics 2022, 41, 15, 2106–2118

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Salt-Enhanced Oxidative Addition of Iodobenzene to Pd: An Interplay Between Cation, Anion, and Pd−Pd Cooperative Effects

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

Inorg. Chem. 2022, 61, 20, 7935–7944

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