| 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 | 57 | 2019 |
| Solvation free energies and adsorption energies at the metal/water interface from hybrid quantum-mechanical/molecular mechanics simulations P Clabaut, B Schweitzer, AW Gotz, C Michel, SN Steinmann Journal of Chemical Theory and Computation 16 (10), 6539-6549, 2020 | 42 | 2020 |
| Ten facets, one force field: The GAL19 force field for water–noble metal interfaces P Clabaut, P Fleurat-Lessard, C Michel, SN Steinmann Journal of Chemical Theory and Computation 16 (7), 4565-4578, 2020 | 33 | 2020 |
| Water adlayers on noble metal surfaces: Insights from energy decomposition analysis P Clabaut, R Staub, J Galiana, E Antonetti, SN Steinmann The Journal of Chemical Physics 153 (5), 2020 | 15 | 2020 |
| 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 | 10 | 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 | 10 | 2021 |
| Designing active sites for structure-sensitive reactions via the generalized coordination number: Application to alcohol dehydrogenation K Kazmierczak, P Clabaut, R Staub, N Perret, SN Steinmann, C Michel The Journal of Physical Chemistry C 125 (19), 10370-10377, 2021 | 9 | 2021 |
| Beyond single-crystal surfaces: The GAL21 water/metal force field P Clabaut, M Beisert, C Michel, SN Steinmann The Journal of Chemical Physics 157 (19), 2022 | 4 | 2022 |
| 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 |
| Mechanistic investigation and free energies of the reactive adsorption of ethanol at the alumina/water interface P Clabaut, J Rey, R Réocreux, S Steinmann, C Michel | | 2021 |
| Solvation and adsorptions at the solid/water interface: developments and applications P Clabaut Université de Lyon, 2021 | | 2021 |
| Solvation and Adsorptions at the Solid: Developments and Applications P Clabaut | | 2021 |
| Investigating solvation at metal/water interfaces: the SolvHybrid tool fueled by the GAL forcefield P Clabaut, C Michel, SN Steinmann Journées Théorie, Modélisation et Simulations, 2020 | | 2020 |
| Solvation of noble metals surfaces in water by a local-suface/water forcefield P Clabaut, C Michel, SN Steinmann GdR solvate, 2019 | | 2019 |
| Developping an efficient approach for the computation of solvation free energy at the metal/liquid interface P Clabaut, B Schweitzer, C Michel, SN Steinmann Rencontre scientifique of IFP Energies nouvelles–Slimaia, 2018 | | 2018 |
| Supporting Information: Ten Facets, One Force Field: The GAL19 Force Field for Water–Noble Metal Interfaces P Clabaut, P Fleurat-Lessard, C Michel, SN Steinmann | | |
