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.
Our team
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*