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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

461

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Catalysis

Working Paper

How to Dope the Basal Plane of 2H-MoS2 to Boost the Hydrogen Evolution Reaction?

Nawras Abidi, Audrey Bonduelle-Skrzypczak, Stephan N. Steinmann

Version 2 posted 06 July 2022

449

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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

241

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Theoretical and Computational Chemistry

Working Paper

Potential and Support-Dependent Hydrogen Evolution Reaction Activation Energies on Sulfur Vacancies of MoS2 from GC-DFT

Nawras Abidi, Audrey Bonduelle-Skrzypczak, Stephan N. Steinmann

Version 1 posted 16 November 2022

768

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Earth, Space, and Environmental Chemistry

Working Paper

Prediction and Rationalization of Site Preference of Rare Earth Elements in Fluorapatite from Density Functional Theory

Smahane Dahbi, Angelika D. Rosa, Alain Manceau, Stephan N. Steinmann

Version 1 posted 17 February 2025

51

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Catalysis

Working Paper

Surface state of NiOOH under oxidative conditions: Can dopants induce surface oxidation?

Laureline Treps, Tony Ermacora, Andrea Giacomelli, Carine Michel, Stephan N. Steinmann

Version 1 posted 23 December 2024

120

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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

274

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Theoretical and Computational Chemistry

Working Paper

Development of a Transferable Density FunctionalTight Binding Model for Organic Molecules at the Water/Platinum Interface

Qing Wang, Mingjun Gu, Carine Michel, Nir Goldman, Thomas Niehaus, Stephan N. Steinmann

Version 1 posted 10 March 2025

45

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8 results in Stephan N. Steinmann in Authors: Stephan N. Steinmann

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

How to Dope the Basal Plane of 2H-MoS2 to Boost the Hydrogen Evolution Reaction?

Gaussian Attractive Potential for Carboxylate/Cobalt Surface Interactions

Potential and Support-Dependent Hydrogen Evolution Reaction Activation Energies on Sulfur Vacancies of MoS2 from GC-DFT

Prediction and Rationalization of Site Preference of Rare Earth Elements in Fluorapatite from Density Functional Theory

Surface state of NiOOH under oxidative conditions: Can dopants induce surface oxidation?

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

Development of a Transferable Density FunctionalTight Binding Model for Organic Molecules at the Water/Platinum Interface

8 results in Authors: Stephan N. Steinmann