Romain Réocreux
Romain Réocreux
Thomas Young Centre and Department of Chemical Engineering, University College London
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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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
The role of oxygenated species in the catalytic self-coupling of MeOH on O pre-covered Au (111)
R Réocreux, I Fampiou, M Stamatakis
Faraday Discussions 229, 251-266, 2021
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