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15 results in Authors: Stephan Steinmann

Theoretical and Computational Chemistry

Working Paper

How Stable Are 2H-MoS2 Edges Under Hydrogen Evolution Reaction Conditions?

Nawras Abidi, Audrey Bonduelle-Skrzypczak, Stephan Steinmann

Version 2 posted 12 July 2021

515

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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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Theoretical and Computational Chemistry

Working Paper

Water Adlayers on Noble Metal Surfaces: Insights from Energy Decomposition Analysis

Paul Clabaut, Ruben Staub, Joachim Galiana, Elise Antonetti, Stephan Steinmann

Version 1 posted 08 May 2020

457

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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

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Theoretical and Computational Chemistry

Working Paper

Replacing Chemical Intuition by Machine Learning: a Mixed Design of Experiments - Reinforcement Learning Approach to the Construction of Training Sets for Model Hamiltonians

Ruben Staub, Stephan Steinmann

Version 1 posted 18 November 2021

342

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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

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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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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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15 results in Stephan Steinmann in Authors: Stephan Steinmann

How Stable Are 2H-MoS2 Edges Under Hydrogen Evolution Reaction Conditions?

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

Water Adlayers on Noble Metal Surfaces: Insights from Energy Decomposition Analysis

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

Replacing Chemical Intuition by Machine Learning: a Mixed Design of Experiments - Reinforcement Learning Approach to the Construction of Training Sets for Model Hamiltonians

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

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

15 results in Authors: Stephan Steinmann