Stephan N. Steinmann

All papers authored by Stephan N. Steinmann

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2023 Alain Manceau

, Olivier Mathon, Kirill A. Lomachenko, Mauro Rovezzi

, Kristina O. Kvashnina

, Marie-Christine Boiron, Romain Brossier

, Stephan N. Steinmann

Revealing the Incorporation of Cerium in Fluorapatite

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Nawras Abidi, Amit Sahu, Pascal Raybaud

, Stephan N. Steinmann

Electrochemical Potential-Dependent Stability and Activity of MoS₃ during the Hydrogen Evolution Reaction

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Xiaojing Wu

, Stephan N. Steinmann

, Carine Michel

Gaussian attractive potential for carboxylate/cobalt surface interactions

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Renate Schwiedernoch, Xiaofeng Niu, Haosheng Shu, Stephan N. Steinmann

, Mengjia Wu, Negar Naghavi

One-Step Electrocatalytic Approach Applied to the Synthesis of β-Propiolactones from CO₂ and Dienes

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Mohammed Bin Jassar

, Carine Michel

, Sara Abada, Theodorus De Bruin

, Sylvain Tant, Carlos Nieto-Draghi

, Stephan N. Steinmann

A Joint DFT-kMC Study To Model Ethylene Carbonate Decomposition Reactions: SEI Formation, Growth, and Capacity Loss during Calendar Aging of Li-Metal Batteries

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Alain Manceau

, Stephan N. Steinmann

Density Functional Theory Modeling of the Oxidation Mechanism of Tl(I) by Birnessite

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Nawras Abidi, Stephan N. Steinmann

An Electrostatically Embedded QM/MM Scheme for Electrified Interfaces

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Muhammad Akif Ramzan

, Raphaël Wischert, Stephan N. Steinmann

, Carine Michel

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

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

Potential and support-dependent hydrogen evolution reaction activation energies on sulfur vacancies of MoS2 from GC-DFT

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Stephan N. Steinmann

, Qing Wang

, Zhi Wei Seh

How machine learning can accelerate electrocatalysis discovery and optimization

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

How to dope the basal plane of 2H-MoS2 to boost the hydrogen evolution reaction?

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2022 Paul Clabaut, Matthieu Beisert, Carine Michel

, Stephan N. Steinmann

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

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Alain Manceau

, Stephan N. Steinmann

Density Functional Theory Modeling of the Oxidation Mechanism of Co(II) by Birnessite

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Ziyang Wei, Florian Göltl

, Stephan N. Steinmann

, Philippe Sautet

Modeling Electrochemical Processes with Grand Canonical Treatment of Many-Body Perturbation Theory

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Nawras Abidi, Stephan N. Steinmann

How are transition states modeled in heterogeneous electrocatalysis?

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Stephan N. Steinmann

, Carine Michel

How to Gain Atomistic Insights on Reactions at the Water/Solid Interface?

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Jérôme Rey, Paul Clabaut, Romain Réocreux

, Stephan N. Steinmann

, Carine Michel

Mechanistic Investigation and Free Energies of the Reactive Adsorption of Ethanol at the Alumina/Water Interface

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Amit Sahu, Stephan N. Steinmann

, Pascal Raybaud

Genesis of MoS2 from model-Mo-oxide precursors supported on γ-alumina

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Rika Tandiana, Cécile Sicard-Roselli, Nguyen-Thi Van-Oanh

, Stephan Steinmann

, Carine Clavaguéra

In-depth theoretical understanding of the chemical interaction of aromatic compounds with a gold nanoparticle

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2021 Jérôme Rey, Sarah Blanck

, Paul Clabaut

, Sophie Loehlé, Stephan N. Steinmann

, Carine Michel

Transferable Gaussian Attractive Potentials for Organic/Oxide Interfaces

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All papers authored by Stephan N. Steinmann