Paul Clabaut

Publications

Logiciel (1)

SolvHybrid Paul Clabaut,Carles Martí,Carine Michel,Stephan N. Steinmann 2024, ⟨swh:1:dir:12015e9a91aaa101edb79af6ec5edf1163c1eed3;origin=https://gitlab.com/lch_interfaces/solvhybrid.git;visit=swh:1:snp:541050a38da713589c8f83037c237a557aedcec6;anchor=swh:1:rev:6ae389bbcc8551d5cd6ad38e7969f36ea93d8b43⟩ Logiciel hal-04860144v1

Communication dans un congrès (5)

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
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
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
Investigating solvation at metal/water interfaces: the SolvHybrid tool fueled by the GAL forcefield Paul Clabaut,Carine Michel,Stephan N. Steinmann GdR solvate meeting 2020, Nov 2020, Lille, France Communication dans un congrès hal-03700535v1
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

Article dans une revue (6)

Mechanistic Investigation and Free Energies of the Reactive Adsorption of Ethanol at the Alumina/Water Interface Jérôme Rey,Paul Clabaut,Romain Réocreux,Stephan N. 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. Steinmannet al. 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. Steinmannet al. 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 The Journal of Chemical Physics, 2020, 153 (5), pp.054703. ⟨10.1063/5.0013040⟩ Article dans une revue hal-02989572v1
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
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

Thèse (1)

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

Poster de conférence (3)

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 16ième Rencontre des Chimistes Théoriciens Francophones, Oct 2018, Toulouse, France Poster de conférence hal-02077896v1
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