| First-principles design of a single-atom–alloy propane dehydrogenation catalyst RT Hannagan, G Giannakakis, R Réocreux, J Schumann, J Finzel, ... Science 372 (6549), 1444-1447, 2021 | 255 | 2021 |
| Elucidating the stability and reactivity of surface intermediates on single-atom alloy catalysts MT Darby, R Réocreux, ECH Sykes, A Michaelides, M Stamatakis ACS Catalysis 8 (6), 5038-5050, 2018 | 192 | 2018 |
| Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water R Réocreux, É Girel, P Clabaut, A Tuel, M Besson, A Chaumonnot, ... Nature communications 10 (1), 3139, 2019 | 62 | 2019 |
| On the Importance of Decarbonylation as a Side‐Reaction in the Ruthenium‐Catalysed Dehydrogenation of Alcohols: A Combined Experimental and Density Functional Study N Sieffert, R Réocreux, P Lorusso, DJ Cole‐Hamilton, M Bühl Chemistry–A European Journal 20 (14), 4141-4155, 2014 | 50 | 2014 |
| Structuration and dynamics of interfacial liquid water at hydrated γ-alumina determined by ab initio molecular simulations: implications for nanoparticle stability R Réocreux, T Jiang, M Iannuzzi, C Michel, P Sautet ACS Applied Nano Materials 1 (1), 191-199, 2017 | 47 | 2017 |
| Quo vadis multiscale modeling in reaction engineering?–A perspective GD Wehinger, M Ambrosetti, R Cheula, ZB Ding, M Isoz, B Kreitz, ... Chemical Engineering Research and Design 184, 39-58, 2022 | 46 | 2022 |
| Decomposition mechanism of anisole on Pt (111): Combining single-crystal experiments and first-principles calculations R Réocreux, CA Ould Hamou, C Michel, JB Giorgi, P Sautet ACS Catalysis 6 (12), 8166-8178, 2016 | 44 | 2016 |
| Controlling hydrocarbon (De) hydrogenation pathways with bifunctional PtCu single-atom alloys R Réocreux, PL Kress, RT Hannagan, V Çınar, M Stamatakis, ECH Sykes The Journal of Physical Chemistry Letters 11 (20), 8751-8757, 2020 | 28 | 2020 |
| One Decade of Computational Studies on Single-Atom Alloys: Is In Silico Design within Reach? R Réocreux, M Stamatakis Accounts of Chemical Research 55 (1), 87-97, 2021 | 27 | 2021 |
| Controlling the adsorption of aromatic compounds on Pt (111) with oxygenate substituents: From DFT to simple molecular descriptors R Réocreux, M Huynh, C Michel, P Sautet The Journal of Physical Chemistry Letters 7 (11), 2074-2079, 2016 | 27 | 2016 |
| Efficient and selective carbon–carbon coupling on coke-resistant PdAu single-atom alloys R Réocreux, M Uhlman, T Thuening, P Kress, R Hannagan, M Stamatakis, ... Chemical Communications 55 (100), 15085-15088, 2019 | 25 | 2019 |
| Stick or spill? Scaling relationships for the binding energies of adsorbates on single-atom alloy catalysts R Réocreux, ECH Sykes, A Michaelides, M Stamatakis The Journal of Physical Chemistry Letters 13 (31), 7314-7319, 2022 | 24 | 2022 |
| Evaluating thermal corrections for adsorption processes at the metal/gas interface R Réocreux, C Michel, P Fleurat-Lessard, P Sautet, SN Steinmann The Journal of Physical Chemistry C 123 (47), 28828-28835, 2019 | 23 | 2019 |
| Rational design of heterogeneous catalysts for biomass conversion–Inputs from computational chemistry R Réocreux, C Michel Current Opinion in Green and Sustainable Chemistry 10, 51-59, 2018 | 20 | 2018 |
| Adsorption and decomposition of formic acid on cobalt (0001) JJ Sims, CA Ould Hamou, R Reocreux, C Michel, JB Giorgi The Journal of Physical Chemistry C 122 (35), 20279-20288, 2018 | 19 | 2018 |
| Ten-electron count rule for the binding of adsorbates on single-atom alloy catalysts J Schumann, M Stamatakis, A Michaelides, R Réocreux Nature Chemistry, 1-6, 2024 | 16 | 2024 |
| Adsorption and decomposition of a lignin β-O-4 linkage model, 2-phenoxyethanol, on Pt (111): Combination of experiments and first-principles calculations CA Ould Hamou, R Reocreux, P Sautet, C Michel, JB Giorgi The Journal of Physical Chemistry C 121 (18), 9889-9900, 2017 | 16 | 2017 |
| 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 | 13 | 2022 |
| Mechanistic insights into carbon–carbon coupling on NiAu and PdAu single-atom alloys P Kress, R Réocreux, R Hannagan, T Thuening, JA Boscoboinik, ... The Journal of Chemical Physics 154 (20), 2021 | 13 | 2021 |
| Coupling the time-warp algorithm with the graph-theoretical kinetic Monte Carlo framework for distributed simulations of heterogeneous catalysts S Ravipati, GD Savva, IA Christidi, R Guichard, J Nielsen, R Réocreux, ... Computer Physics Communications 270, 108148, 2022 | 11 | 2022 |
Michail StamatakisProfessor of Computational Inorganic Chemistry, University of OxfordVerified email at chem.ox.ac.uk
