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Physical Chemistry

Working Paper

Ten Facets, One Force Field: The GAL19 Force Field for Water - Noble Metal Interfaces

Paul Clabaut, Paul Fleurat-Lessard, Carine Michel, Stephan Steinmann

Version 2 posted 23 April 2020

824

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Catalysis

Working Paper

Towards a Realistic Surface State of Ru in Aqueous and Gaseous Environments

Muhammad Akif Ramzan, Raphaël Wischert, Stephan N. Steinmann, Carine Michel

Version 1 posted 13 April 2023

76

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Theoretical and Computational Chemistry

Working Paper

DockOnSurf: A Python code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces

Carles Marti, Sarah Blanck, Ruben Staub, Sophie Loehlé, Carine Michel, Stephan Steinmann

Version 2 posted 09 June 2021

574

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Physical Chemistry

Working Paper

Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid QM-MM Simulations

Paul Clabaut, Benjamin Schweitzer, Andreas Goetz, Carine Michel, Stephan Steinmann

Version 2 posted 03 September 2020

883

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Theoretical and Computational Chemistry

Working Paper

Transferable Gaussian Attractive Potentials for Organic/oxide Interfaces

Jérôme Rey, Sarah Blanck, Paul Clabaut, Sophie Loehlé, Stephan Steinmann, Carine Michel

Version 1 posted 05 February 2021

389

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Physical Chemistry

Working Paper

Lessons Learned from Semi-Empirical Methods for the Li-Ion Battery Solid Electrolyte Interphase

Mohammed Bin Jassar, Carine Michel, Sara Abada, Theo De Bruin, Sylvain Tant, Carlos Nieto, Stephan N. Steinmann

Version 1 posted 17 January 2024

95

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Theoretical and Computational Chemistry

Working Paper

Gaussian Attractive Potential for Carboxylate/Cobalt Surface Interactions

Xiaojing WU, Stephan N. Steinmann, Carine Michel

Version 2 posted 04 October 2023

146

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Materials Chemistry

Working Paper

Facile soft-chemistry synthesis of Co-Ru nanoalloys: influence of the composition on the catalytic activity for the acceptorless dehydrogenation of alcohols.

Brandon Azeredo, Tayssir Ben Ghzaiel, Ning Huang, Kamila Kazmierczak, Wenjie Shen, Guillaume Wang, Delphine Schaming, Patricia Beaunier, Philippe Decorse, Noémie Perret, Jennifer Peron, Marion Giraud, Carine Michel, Lorette Sicard, Jean-Yves Piquemal

Version 1 posted 08 February 2022

242

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Physical Chemistry

Working Paper

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

Version 2 posted 11 February 2022

496

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Theoretical and Computational Chemistry

Working Paper

Beyond single-crystal surfaces: The GAL21 water/metal force field

Paul Clabaut, Matthieu Beisert, Carine Michel, Stephan Steinmann

Version 2 posted 12 October 2022

246

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Refine Search

11 results in Carine Michel in Authors: Carine Michel

Ten Facets, One Force Field: The GAL19 Force Field for Water - Noble Metal Interfaces

Towards a Realistic Surface State of Ru in Aqueous and Gaseous Environments

DockOnSurf: A Python code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces

Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid QM-MM Simulations

Transferable Gaussian Attractive Potentials for Organic/oxide Interfaces

Lessons Learned from Semi-Empirical Methods for the Li-Ion Battery Solid Electrolyte Interphase

Gaussian Attractive Potential for Carboxylate/Cobalt Surface Interactions

Facile soft-chemistry synthesis of Co-Ru nanoalloys: influence of the composition on the catalytic activity for the acceptorless dehydrogenation of alcohols.

Mechanistic investigation and free energies of the reactive adsorption of ethanol at the alumina/water interface

Beyond single-crystal surfaces: The GAL21 water/metal force field

11 results in Authors: Carine Michel