| Virtual space level shifting and correlation energies J Rey, A Savin International journal of quantum chemistry 69 (4), 581-590, 1998 | 97 | 1998 |
| 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 J Rey, A Gomez, P Raybaud, C Chizallet, T Bučko Journal of catalysis 373, 361-373, 2019 | 50 | 2019 |
| Ab initio simulation of the acid sites at the external surface of zeolite beta J Rey, P Raybaud, C Chizallet ChemCatChem 9 (12), 2176-2185, 2017 | 43 | 2017 |
| Dynamic Features of Transition States for β‐Scission Reactions of Alkenes over Acid Zeolites Revealed by AIMD Simulations J Rey, C Bignaud, P Raybaud, T Bučko, C Chizallet Angewandte Chemie 132 (43), 19100-19104, 2020 | 40 | 2020 |
| Competition of Secondary versus Tertiary Carbenium Routes for the Type B Isomerization of Alkenes over Acid Zeolites Quantified by Ab Initio Molecular Dynamics Simulations J Rey, P Raybaud, C Chizallet, T Bučko ACS Catalysis 9 (11), 9813-9828, 2019 | 40 | 2019 |
| Multiscale Modeling as a Tool for the Prediction of Catalytic Performances: The Case of n-Heptane Hydroconversion in a Large-Pore Zeolite JM Schweitzer, J Rey, C Bignaud, T Bučko, P Raybaud, ... ACS Catalysis 12 (2), 1068-1081, 2022 | 28 | 2022 |
| Location of the active sites for ethylcyclohexane hydroisomerization by ring contraction and expansion in the EUO zeolitic framework E Gutierrez-Acebo, J Rey, C Bouchy, Y Schuurman, C Chizallet ACS Catalysis 9 (3), 1692-1704, 2019 | 17 | 2019 |
| Mechanistic investigation and free energies of the reactive adsorption of ethanol at the alumina/water interface J Rey, P Clabaut, R Réocreux, SN Steinmann, C Michel The Journal of Physical Chemistry C 126 (17), 7446-7455, 2022 | 14 | 2022 |
| Transferable Gaussian Attractive Potentials for Organic/Oxide Interfaces J Rey, S Blanck, P Clabaut, S Loehlé, SN Steinmann, C Michel The Journal of Physical Chemistry B 125 (38), 10843-10853, 2021 | 11 | 2021 |
| Access to sodalite cages in ion-exchanged nanosized FAU zeolites probed by hyperpolarized 129Xe NMR and DFT calculations E Dib, J Rey, A Vicente, S Kunjir, H Awala, S Komaty, A Daouli, T Bučko, ... Microporous and Mesoporous Materials 338, 111965, 2022 | 10 | 2022 |
| Interplay between alkali-metal cations and silanol sites in nanosized CHA zeolite and implications for CO2 adsorption S Ghojavand, E Dib, J Rey, A Daouli, EB Clatworthy, P Bazin, V Ruaux, ... Communications Chemistry 6 (1), 134, 2023 | 7 | 2023 |
| Reference‐Quality Free Energy Barriers in Catalysis from Machine Learning Thermodynamic Perturbation Theory J Rey, C Chizallet, D Rocca, T Bučko, M Badawi Angewandte Chemie International Edition 63 (6), e202312392, 2024 | 6 | 2024 |
| Mg-Exchanged Gismondine for Superior CO2/N2 and CO2/CH4 Separations J Al Atrach, IE Golub, EB Clatworthy, J Rey, Y Xiong, A Daouli, ... Chemistry of Materials 36 (3), 1559-1570, 2024 | 4 | 2024 |
| Ethylcyclohexane Hydroconversion in EU‐1 Zeolite: DFT‐based Microkinetic Modeling Reveals the Nature of the Kinetically Relevant Intermediates E Gutierrez‐Acebo, J Rey, C Bouchy, Y Schuurman, C Chizallet ChemCatChem 13 (15), 3434-3442, 2021 | 3 | 2021 |
| Ab Initio Screening of Divalent Cations for CH4, CO2, H2, and N2 Separations in Chabazite Zeolite A Daouli, J Rey, EH Lahrar, V Valtchev, M Badawi, R Guillet-Nicolas Langmuir 39 (45), 15962-15973, 2023 | 2 | 2023 |
| Machine learning thermodynamic perturbation theory offers accurate activation free energies at the RPA level for alkene isomerization in zeolites J Rey, M Badawi, D Rocca, C Chizallet, T Bučko Catalysis Science & Technology 14 (18), 5314-5323, 2024 | 1 | 2024 |
| Monothiolactide, a New Monomer for the Synthesis of Recyclable, Alternating Ester‐Thioester Polymers AS Narmon, LM Jenisch, J Rey, I Khalil, M Badawi, M Dusselier ChemSusChem, e202400134, 2024 | | 2024 |
| How to gain atomistic insights on adsorption at the water/solid interface? P Clabaut, J Rey, SN Steinmann, C Michel 12th Triennal Congress of the World Association of Theoretical and …, 2022 | | 2022 |
| Mechanistic investigations at the alumina/water interfαace J Rey, P Clabaut, R Réocreux, E Girel, C Michel 27th North American Catalysis Society Meeting, 2022 | | 2022 |
| Mechanisms and kinetics of alkenes isomerization and cracking in chabazite zeolite quantified by constrained ab initio molecular dynamics J Rey Université de Lyon, 2019 | | 2019 |
Celine ChizalletIFP Energies nouvellesAdresse e-mail validée de ifpen.fr
