Documentation
Français (FR)

Anglais (EN)

Paul Clabaut

15

Documents

Publications

	Mechanistic Investigation and Free Energies of the Reactive Adsorption of Ethanol at the Alumina/Water Interface Jérôme Rey , Paul Clabaut , Romain Réocreux , Stephan Steinmann , Carine Michel Journal of Physical Chemistry C, 2022, 126 (17), pp.7446-7455. ⟨10.1021/acs.jpcc.2c00998⟩ Article dans une revue hal-03758029v1
	Designing Active Sites for Structure-Sensitive Reactions via the Generalized Coordination Number: Application to Alcohol Dehydrogenation Kamila Kaźmierczak , Paul Clabaut , Ruben Staub , N. Perret , Stephan N. Steinmann Journal of Physical Chemistry C, 2021, 125 (19), pp.10370-10377. ⟨10.1021/acs.jpcc.1c01746⟩ Article dans une revue hal-03271982v1
	Transferable Gaussian Attractive Potentials for Organic/Oxide Interfaces Jérôme Rey , Sarah Blanck , Paul Clabaut , Sophie Loehlé , Stephan N. Steinmann Journal of Physical Chemistry B, 2021, 125 (38), pp.10843-10853. ⟨10.1021/acs.jpcb.1c05156⟩ Article dans une revue hal-03424499v1
	Water Adlayers on Noble Metal Surfaces: Insights from Energy Decomposition Analysis Paul Clabaut , Ruben Staub , Joachim Galiana , Elise Antonetti , Stephan N. Steinmann Journal of Chemical Physics, 2020, 153 (5), pp.054703. ⟨10.1063/5.0013040⟩ Article dans une revue hal-02989572v1
	Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations Paul Clabaut , Benjamin Schweitzer , Andreas W. Götz , Carine Michel , Stephan N. Steinmann Journal of Chemical Theory and Computation, 2020, 16 (10), pp.6539-6549. ⟨10.1021/acs.jctc.0c00632⟩ Article dans une revue hal-02998070v1
	Ten Facets, One Force Field: The GAL19 Force Field for Water–Noble Metal Interfaces Paul Clabaut , Paul Fleurat-Lessard , Carine Michel , Stephan N. Steinmann Journal of Chemical Theory and Computation, 2020, 16 (7), pp.4565-4578. ⟨10.1021/acs.jctc.0c00091⟩ Article dans une revue hal-03424265v1

	Mechanistic investigations at the alumina/water interfαace Jérôme Rey , Paul Clabaut , Romain Réocreux , Etienne Girel , Carine Michel 27th North American Catalysis Society Meeting, May 2022, New-York, United States Communication dans un congrès hal-03857029v1
	How to gain atomistic insights on adsorption at the water/solid interface? Paul Clabaut , Jérôme Rey , Stephan N. Steinmann , Carine Michel 12th Triennal Congress of the World Association of Theoretical and Computationnal Chemists, Jul 2022, Vancouvers, Canada Communication dans un congrès hal-03857062v1
	Investigating solvation at metal/water interfaces: the SolvHybrid tool fueled by the GAL forcefield Paul Clabaut , Carine Michel , Stephan N. Steinmann GdR solvate meeting, Nov 2020, Lille, France Communication dans un congrès hal-03700535v1
	Investigating solvation at metal/water interfaces: the SolvHybrid tool fueled by the GAL forcefield Paul Clabaut , Carine Michel , Stephan N. Steinmann Journées Théorie, Modélisation et Simulations, Nov 2020, Paris, France Communication dans un congrès hal-03700562v1
	Solvation of noble metals surfaces in water by a local-suface/water forcefield Paul Clabaut , Carine Michel , Stephan N. Steinmann GdR solvate, Feb 2019, Lyon, France Communication dans un congrès hal-02077889v1

	Developing an efficient approach for the computation of solvation free energy at the metal/liquid interface Paul Clabaut , Carine Michel , Stephan N. Steinmann Congress of the International Society for Theoretical Chemical Physics, Jul 2019, Tromsø, Norway Poster de conférence hal-03700600v1
	Developping an efficient approach for the computation of solvation free energy at the metal/liquid interface Paul Clabaut , Benjamin Schweitzer , Carine Michel , Stephan N. Steinmann Rencontre scientifique of IFP Energies nouvelles – Slimaia, Mar 2018, Reuil-Malmaison, France Poster de conférence hal-02077895v1
	Developping an efficient approach for the computation of solvation free energy at the metal/liquid interface Paul Clabaut , Benjamin Schweitzer , Carine Michel , Stephan N. Steinmann 16ième Rencontre des Chimistes Théoriciens Francophones, Oct 2018, Toulouse, France Poster de conférence hal-02077896v1

	Solvation and adsorptions at the solid / water interface : developments and applications Paul Clabaut Theoretical and/or physical chemistry. Université de Lyon, 2021. English. ⟨NNT : 2021LYSEN015⟩ Thèse tel-03284332v1