Search Results - "Rey, Jerome"

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  1. 1

    On the origin of the difference between type A and type B skeletal isomerization of alkenes catalyzed by zeolites: The crucial input of ab initio molecular dynamics by Rey, Jérôme, Gomez, Axel, Raybaud, Pascal, Chizallet, Céline, Bučko, Tomáš

    Published in Chinese journal of catalysis (01-05-2019)
    “…[Display omitted] •The mechanism of alkene isomerizations in chabazite is investigated by DFT.•The origin of the higher rate of type A versus type B…”
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    Journal Article
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    Dynamic Features of Transition States for β‐Scission Reactions of Alkenes over Acid Zeolites Revealed by AIMD Simulations by Rey, Jérôme, Bignaud, Charles, Raybaud, Pascal, Bučko, Tomáš, Chizallet, Céline

    Published in Angewandte Chemie International Edition (19-10-2020)
    “…Zeolite‐catalyzed alkene cracking is key to optimize the size of hydrocarbons. The nature and stability of intermediates and transition states (TS) are,…”
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    Ab Initio Simulation of the Acid Sites at the External Surface of Zeolite Beta by Rey, Jérôme, Raybaud, Pascal, Chizallet, Céline

    Published in ChemCatChem (22-06-2017)
    “…The acidity at the external surface of protonic zeolites, because of the finite size of crystallites, has been questioned strongly for decades. We used density…”
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    Reference‐Quality Free Energy Barriers in Catalysis from Machine Learning Thermodynamic Perturbation Theory by Rey, Jérôme, Chizallet, Céline, Rocca, Dario, Bučko, Tomáš, Badawi, Michael

    Published in Angewandte Chemie International Edition (05-02-2024)
    “…For the first time, we report calculations of the free energies of activation of cracking and isomerization reactions of alkenes that combine several different…”
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    Monothiolactide, a New Monomer for the Synthesis of Recyclable, Alternating Ester-Thioester Polymers by Narmon, An Sofie, Jenisch, Lilliana M, Rey, Jérôme, Khalil, Ibrahim, Badawi, Michael, Dusselier, Michiel

    Published in ChemSusChem (13-08-2024)
    “…Aliphatic polyesters and polythioesters are very interesting alternatives for current fossil-based and degradation-resistant plastics, due to their high…”
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    Ethylcyclohexane Hydroconversion in EU‐1 Zeolite: DFT‐based Microkinetic Modeling Reveals the Nature of the Kinetically Relevant Intermediates by Gutierrez‐Acebo, Ester, Rey, Jérôme, Bouchy, Christophe, Schuurman, Yves, Chizallet, Céline

    Published in ChemCatChem (06-08-2021)
    “…The transformation of cycloalkanes is a key‐reaction in refining and petrochemistry. Herein, we unravel the mechanism and the kinetics of the transformation of…”
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    Competition of Secondary versus Tertiary Carbenium Routes for the Type B Isomerization of Alkenes over Acid Zeolites Quantified by Ab Initio Molecular Dynamics Simulations by Rey, Jérôme, Raybaud, Pascal, Chizallet, Céline, Bučko, Tomáš

    Published in ACS catalysis (01-11-2019)
    “…The skeletal isomerization of alkenes catalyzed by zeolites involves secondary and tertiary carbenium ions for which respective reactivity cannot be easily…”
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    Long livestock farming history and human landscape shaping revealed by lake sediment DNA by Giguet-Covex, Charline, Pansu, Johan, Arnaud, Fabien, Rey, Pierre-Jérôme, Griggo, Christophe, Gielly, Ludovic, Domaizon, Isabelle, Coissac, Eric, David, Fernand, Choler, Philippe, Poulenard, Jérôme, Taberlet, Pierre

    Published in Nature communications (03-02-2014)
    “…The reconstruction of human-driven, Earth-shaping dynamics is important for understanding past human/environment interactions and for helping human societies…”
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    Ab Initio Screening of Divalent Cations for CH4, CO2, H2, and N2 Separations in Chabazite Zeolite by Daouli, Ayoub, Rey, Jérôme, Lahrar, El Hassane, Valtchev, Valentin, Badawi, Michael, Guillet-Nicolas, Rémy

    Published in Langmuir (14-11-2023)
    “…The efficient separation and adsorption of critical gases are, more than ever, a major focus point in important energy processes, such as CH4 enrichment of…”
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    Transferable Gaussian Attractive Potentials for Organic/Oxide Interfaces by Rey, Jérôme, Blanck, Sarah, Clabaut, Paul, Loehlé, Sophie, Steinmann, Stephan N, Michel, Carine

    Published in The journal of physical chemistry. B (30-09-2021)
    “…Organic/oxide interfaces play an important role in many areas of chemistry and in particular for lubrication and corrosion. Molecular dynamics simulations are…”
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    Location of the Active Sites for Ethylcyclohexane Hydroisomerization by Ring Contraction and Expansion in the EUO Zeolitic Framework by Gutierrez-Acebo, Ester, Rey, Jérôme, Bouchy, Christophe, Schuurman, Yves, Chizallet, Céline

    Published in ACS catalysis (01-03-2019)
    “…Identifying the location of the active sites in a zeolite is a current challenge, impeding the design of optimal catalysts. In this work, we identify the…”
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