Publications
15 documents
Journal articles
- Jérôme Rey, Paul Clabaut, Romain Réocreux, Stephan Steinmann, Carine Michel. Mechanistic Investigation and Free Energies of the Reactive Adsorption of Ethanol at the Alumina/Water Interface. Journal of Physical Chemistry C, 2022, 126 (17), pp.7446-7455. ⟨10.1021/acs.jpcc.2c00998⟩. ⟨hal-03758029⟩
- Jérôme Rey, Sarah Blanck, Paul Clabaut, Sophie Loehlé, Stephan N. Steinmann, et al.. Transferable Gaussian Attractive Potentials for Organic/Oxide Interfaces. Journal of Physical Chemistry B, 2021, 125 (38), pp.10843-10853. ⟨10.1021/acs.jpcb.1c05156⟩. ⟨hal-03424499⟩
- Kamila Kaźmierczak, Paul Clabaut, Ruben Staub, N. Perret, Stephan N. Steinmann, et al.. Designing Active Sites for Structure-Sensitive Reactions via the Generalized Coordination Number: Application to Alcohol Dehydrogenation. Journal of Physical Chemistry C, 2021, 125 (19), pp.10370-10377. ⟨10.1021/acs.jpcc.1c01746⟩. ⟨hal-03271982⟩
- Paul Clabaut, Benjamin Schweitzer, Andreas W. Götz, Carine Michel, Stephan N. Steinmann. Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations. Journal of Chemical Theory and Computation, 2020, 16 (10), pp.6539-6549. ⟨10.1021/acs.jctc.0c00632⟩. ⟨hal-02998070⟩
- Paul Clabaut, Ruben Staub, Joachim Galiana, Elise Antonetti, Stephan N. Steinmann, et al.. Water Adlayers on Noble Metal Surfaces: Insights from Energy Decomposition Analysis. The Journal of Chemical Physics, 2020, 153 (5), pp.054703. ⟨10.1063/5.0013040⟩. ⟨hal-02989572⟩
- Paul Clabaut, Paul Fleurat-Lessard, Carine Michel, Stephan N. Steinmann. Ten Facets, One Force Field: The GAL19 Force Field for Water–Noble Metal Interfaces. Journal of Chemical Theory and Computation, 2020, 16 (7), pp.4565-4578. ⟨10.1021/acs.jctc.0c00091⟩. ⟨hal-03424265⟩
Conference papers
- Paul Clabaut, Jérôme Rey, Stephan N. Steinmann, Carine Michel. How to gain atomistic insights on adsorption at the water/solid interface?. 12th Triennal Congress of the World Association of Theoretical and Computationnal Chemists, Jul 2022, Vancouvers, Canada. ⟨hal-03857062⟩
- Jérôme Rey, Paul Clabaut, Romain Réocreux, Etienne Girel, Carine Michel. Mechanistic investigations at the alumina/water interfαace. 27th North American Catalysis Society Meeting, May 2022, New-York, United States. ⟨hal-03857029⟩
- Paul Clabaut, Carine Michel, Stephan N. Steinmann. Investigating solvation at metal/water interfaces: the SolvHybrid tool fueled by the GAL forcefield. GdR solvate meeting 2020, Nov 2020, Lille, France. ⟨hal-03700535⟩
- Paul Clabaut, Carine Michel, Stephan N. Steinmann. Investigating solvation at metal/water interfaces: the SolvHybrid tool fueled by the GAL forcefield. Journées Théorie, Modélisation et Simulations, Nov 2020, Paris, France. ⟨hal-03700562⟩
- Paul Clabaut, Carine Michel, Stephan N. Steinmann. Solvation of noble metals surfaces in water by a local-suface/water forcefield. GdR solvate, Feb 2019, Lyon, France. ⟨hal-02077889⟩
Poster communications
- Paul Clabaut, Carine Michel, Stephan N. Steinmann. Developing an efficient approach for the computation of solvation free energy at the metal/liquid interface. Congress of the International Society for Theoretical Chemical Physics, Jul 2019, Tromsø, Norway. ⟨hal-03700600⟩
- Paul Clabaut, Benjamin Schweitzer, Carine Michel, Stephan N. Steinmann. Developping an efficient approach for the computation of solvation free energy at the metal/liquid interface. 16ième Rencontre des Chimistes Théoriciens Francophones, Oct 2018, Toulouse, France. ⟨hal-02077896⟩
- Paul Clabaut, Benjamin Schweitzer, Carine Michel, Stephan N. Steinmann. Developping an efficient approach for the computation of solvation free energy at the metal/liquid interface. Rencontre scientifique of IFP Energies nouvelles – Slimaia, Mar 2018, Reuil-Malmaison, France. ⟨hal-02077895⟩
Theses
- Paul Clabaut. Solvation and adsorptions at the solid / water interface : developments and applications. Theoretical and/or physical chemistry. Université de Lyon, 2021. English. ⟨NNT : 2021LYSEN015⟩. ⟨tel-03284332⟩
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