Paul Clabaut

16
Documents

Publications

Publications

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
Deposit thumbnail

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
Deposit thumbnail

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 et al.

Journal of Physical Chemistry C, 2021, 125 (19), pp.10370-10377. ⟨10.1021/acs.jpcc.1c01746⟩

Article dans une revue hal-03271982v1
Deposit thumbnail

Transferable Gaussian Attractive Potentials for Organic/Oxide Interfaces

Jérôme Rey , Sarah Blanck , Paul Clabaut , Sophie Loehlé , Stephan N. Steinmann et al.

Journal of Physical Chemistry B, 2021, 125 (38), pp.10843-10853. ⟨10.1021/acs.jpcb.1c05156⟩

Article dans une revue hal-03424499v1
Deposit thumbnail

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
Deposit thumbnail

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
Deposit thumbnail

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