ITEMM
Interplay 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
Ir–Na cooperativity controls the diastereoselectivity of borrowing hydrogen C–C alkylation on isosorbide: synthesis methodology and mechanistic investigation
Jordan François, Jordan Rio, Erwann Jeanneau, Marie-Ève L. Perrin, Maïwenn Jacolot, Pierre-Adrien Payard and Florence Popowycz
DOI 10.1039/D3QO00700F
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Shedding Light on the Hidden Roles of Lithium in the Nickel-Catalyzed Cross-Coupling of Aryl Ethers
H. Liang, A. M. Borys, E. Hevia, M.-E. L. Perrin, P.-A. Payard
J. Am. Chem. Soc. 2023, doi: jacs.3c06647
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We Already Know Everything about Oxidative Addition to Pd(0): Do We?
J. Rio, H. Liang, M.-E. L. Perrin, L. A. Perego, L. Grimaud, P.-A. Payard
ACS Catal. 2023, 13, 11399–11421
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Assigning 1H Chemical Shifts in Paramagnetic Mono and Bimetallic Surface Sites using DFT: a Case Study on the Union Carbide Polymerization Catalyst
A. Nobile, D. Trummer, Z. Berkson, M. Wörle, C. Coperet, P.-A. Payard
Chem. Sci., 2023, 14, 2361-2368
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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