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S. Steinmann · SciRah

Researcher profile · Semantic Scholar

S. Steinmann

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S. Steinmann — researcher profile on SciRah

h-index: 38
Works: 171
Citations: 6,786

Most-cited papers

Theory-guided materials design: two-dimensional MXenes in electro- and photocatalysis
A. Handoko, S. Steinmann, Z. Seh
2019Nanoscale Horizons166 citations Open access
Semantic Scholar
Atomistic modeling of electrocatalysis: Are we there yet?
Nawras Abidi, Kang Rui Garrick Lim, Z. Seh, S. Steinmann
2020WIREs Computational Molecular Science103 citations Open access
Semantic Scholar
How machine learning can accelerate electrocatalysis discovery and optimization.
S. Steinmann, Qing Wang, Z. Seh
2022Materials Horizons55 citations Open access
Semantic Scholar
Revisiting the atomistic structures at the interface of Au(111) electrode-sulfuric acid solution.
Yuan Fang, Song-Yuan Ding, Meng Zhang, S. Steinmann +4 more
2020Journal of the American Chemical Society49 citations
Semantic Scholar
Revisiting the active sites at the MoS2/H2O interface via grand-canonical DFT: The role of water dissociation.
Nawras Abidi, Audrey Bonduelle-Skrzypczak, S. Steinmann
2020ACS Applied Materials and Interfaces48 citations Open access
Semantic Scholar
A Perspective on the Molecular Modeling of Electrolyte Decomposition Reactions for Solid Electrolyte Interphase Growth in Lithium‐Ion Batteries
Mohammed Bin Jassar, Carine Michel, Sara Abada, T. de Bruin +3 more
2024Advanced Functional Materials45 citations Open access
Semantic Scholar
Two-sites are better than one: revisiting the OER mechanism on CoOOH by DFT with electrode polarization.
Antton Curutchet, Pauline Colinet, C. Michel, S. Steinmann +1 more
2020Physical Chemistry, Chemical Physics - PCCP43 citations Open access
Semantic Scholar
Oxygen evolution reaction on IrO2(110) is governed by Walden-type mechanisms
Muhammad Usama, S. Razzaq, C. Hättig, S. Steinmann +1 more
2025Nature Communications41 citations Open access
Semantic Scholar
How to Gain Atomistic Insights on Reactions at the Water/Solid Interface?
S. Steinmann, C. Michel
2022ACS Catalysis39 citations Open access
Semantic Scholar
Understanding electrified interfaces
S. Steinmann, Z. Seh
2021Nature Reviews Materials37 citations Open access
Semantic Scholar
How are Transition States Modelled in Heterogeneous Electrocatalysis?
Nawras Abidi, S. Steinmann
2022Current Opinion in Electrochemistry34 citations Open access
Semantic Scholar
How Stable Are 2H-MoS2 Edges Under Hydrogen Evolution Reaction Conditions?
Nawras Abidi, Audrey Bonduelle-Skrzypczak, S. Steinmann
2021Journal of Physical Chemistry C34 citations Open access
Semantic Scholar
Ten Facets, One Force Field: The GAL19 Force Field for Water - Noble Metal Interfaces.
P. Clabaut, P. Fleurat-Lessard, C. Michel, S. Steinmann
2020Journal of Chemical Theory and Computation34 citations Open access
Semantic Scholar
Autonomous high-throughput computations in catalysis
S. Steinmann, Angga Hermawan, Mohammed Bin Jassar, Z. Seh
2022Chem Catalysis32 citations Open access
Semantic Scholar
The Impact of Water on Ru-Catalyzed Olefin Metathesis: Potent Deactivating Effects Even at Low Water Concentrations
Christian O. Blanco, J. Sims, Daniel L. Nascimento, A. Goudreault +3 more
2021ACS Catalysis32 citations Open access
Semantic Scholar
DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces
C. Martí, Sarah Blanck, Ruben Staub, S. Loehlé +2 more
2021Journal of Chemical Information and Modeling31 citations Open access
Semantic Scholar
Nature of High- and Low-Affinity Metal Surface Sites on Birnessite Nanosheets
A. Manceau, S. Steinmann
2021ACS Earth and Space Chemistry24 citations Open access
Semantic Scholar
Hydroxide-Induced Degradation of Olefin Metathesis Catalysts: A Challenge for Metathesis in Alkaline Media
A. Goudreault, D. M. Walden, Daniel L. Nascimento, A. Botti +3 more
2020ACS Catalysis24 citations Open access
Semantic Scholar
Water adlayers on noble metal surfaces: Insights from energy decomposition analysis.
P. Clabaut, Ruben Staub, Joachim Galiana, Élise Antonetti +1 more
2020Journal of Chemical Physics24 citations Open access
Semantic Scholar
An Electrostatically Embedded QM/MM Scheme for Electrified Interfaces.
Nawras Abidi, S. Steinmann
2023ACS Applied Materials and Interfaces23 citations Open access
Semantic Scholar
The Mode of Incorporation of As(-I) and Se(-I) in Natural Pyrite Revisited
A. Manceau, M. Merkulova, O. Mathon, P. Glatzel +5 more
2020ACS Earth and Space Chemistry23 citations Open access
Semantic Scholar
Elucidating the role of electrochemical polarization on the selectivity of the CO2 hydrogenation reaction over Ru
Christopher Panaritis, C. Michel, M. Couillard, E. Baranova +1 more
2020Electrochimica Acta23 citations Open access
Semantic Scholar
Can microsolvation effects be estimated from vacuum computations? A case-study of alcohol decomposition at the H2O/Pt(111) interface.
Benjamin Schweitzer, S. Steinmann, C. Michel
2019Physical Chemistry, Chemical Physics - PCCP21 citations Open access
Semantic Scholar
Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface
R. Réocreux, C. Michel, P. Fleurat-Lessard, P. Sautet +1 more
2019Journal of Physical Chemistry C20 citations Open access
Semantic Scholar
How to dope the basal plane of 2H-MoS2 to boost the hydrogen evolution reaction?
Nawras Abidi, Audrey Bonduelle-Skrzypczak, S. Steinmann
2022Electrochimica Acta19 citations Open access
Semantic Scholar
Electrocatalytic Reduction Mechanisms of CO2 on MoS2 Edges Using Grand-Canonical DFT: From CO2 Adsorption to HCOOH or CO
M. Ramzan, Rémi Favre, S. Steinmann, T. le Bahers +1 more
2024Journal of Physical Chemistry C18 citations Open access
Semantic Scholar
Density Functional Theory Modeling of the Oxidation Mechanism of Co(II) by Birnessite
A. Manceau, S. Steinmann
2022ACS Earth and Space Chemistry18 citations Open access
Semantic Scholar
Mechanistic investigation and free energies of the reactive adsorption of ethanol at the alumina/water interface
J. Rey, P. Clabaut, R. Réocreux, S. Steinmann +1 more
2021Journal of Physical Chemistry C18 citations Open access
Semantic Scholar
Theoretical insight into the origin of the electrochemical promotion of ethylene oxidation on ruthenium oxide
Yasmine M. Hajar, Laureline Treps, Carine Michel, E. Baranova +1 more
2019Catalysis science & technology18 citations Open access
Semantic Scholar
Unraveling the Oxidation Kinetics Through Electronic Structure Regulation of MnCo2O4.5@Ni3S2 p-n Junction for Urea-Assisted Electrocatalytic Activity.
Sangeeta Adhikari, S. Steinmann, M. Arunachalam, S. Kang +1 more
2024Small17 citations Open access
Semantic Scholar
Mononuclear Fe in N-doped carbon: computational elucidation of active sites for electrochemical oxygen reduction and oxygen evolution reactions
R. Shang, S. Steinmann, Bo-Qing Xu, P. Sautet
2020Catalysis science & technology17 citations Open access
Semantic Scholar
Adhesion of lubricant on aluminium through adsorption of additive head-groups on γ-alumina: A DFT study
Sarah Blanck, S. Loehlé, S. Steinmann, C. Michel
2020Tribology International17 citations Open access
Semantic Scholar
Potential and support-dependent hydrogen evolution reaction activation energies on sulfur vacancies of MoS2 from GC-DFT
Nawras Abidi, Audrey Bonduelle-Skrzypczak, S. Steinmann
2022International journal of hydrogen energy16 citations Open access
Semantic Scholar
(Dis)Similarities of adsorption of diverse functional groups over alumina and hematite depending on the surface state.
Sarah Blanck, C. Martí, S. Loehlé, S. Steinmann +1 more
2021Journal of Chemical Physics16 citations Open access
Semantic Scholar
Size-Dependent Structural, Energetic, and Spectroscopic Properties of MoS3 Polymorphs
Amit Sahu, S. Steinmann, P. Raybaud
2020Crystal Growth & Design16 citations Open access
Semantic Scholar
Electrochemical Potential-Dependent Stability and Activity of MoS3 during the Hydrogen Evolution Reaction
Nawras Abidi, A. Sahu, Pascal Raybaud, S. Steinmann
2023ACS Catalysis15 citations Open access
Semantic Scholar
Parameter-free coordination numbers for solutions and interfaces.
Ruben Staub, S. Steinmann
2020Journal of Chemical Physics15 citations Open access
Semantic Scholar
Demystifying the Atomistic Origin of the Electric Field Effect on Methane Oxidation.
Christopher Panaritis, Yasmine M. Hajar, Laureline Treps, C. Michel +2 more
2020Journal of Physical Chemistry Letters14 citations Open access
Semantic Scholar
Probing the Electric Double-Layer Capacitance to Understand the Reaction Environment in Conditions of Electrochemical Amination of Acetone
Ya-Ni Guan, Justus Kümper, S. Kumari, Nick Heiming +5 more
2025ACS Applied Materials and Interfaces13 citations Open access
Semantic Scholar
Modeling Electrochemical Processes with Grand Canonical Treatment of Many-Body Perturbation Theory.
Ziyang Wei, Florian Göltl, S. Steinmann, P. Sautet
2022Journal of Physical Chemistry Letters13 citations Open access
Semantic Scholar
Beyond single-crystal surfaces: The GAL21 water/metal force field.
P. Clabaut, Matthieu Beisert, C. Michel, S. Steinmann
2022Journal of Chemical Physics13 citations Open access
Semantic Scholar
Towards Understanding Lignin Electrolysis: Electro-Oxidation of a β-O-4 Linkage Model on PtRu Electrodes
K. Beliaeva, M. Elsheref, Daniel M. Walden, F. Dappozze +6 more
202013 citations Open access
Semantic Scholar
Cerium occurs as cerium-phosphate clusters around bioapatite nanocrystals in deep-sea sediments
Alain Manceau, A. Gaillot, J. Liao, Yan Li +8 more
2025Communications Earth & Environment12 citations Open access
Semantic Scholar
A Joint DFT-kMC Study To Model Ethylene Carbonate Decomposition Reactions: SEI Formation, Growth, and Capacity Loss during Calendar Aging of Li-Metal Batteries
Mohammed Bin Jassar, C. Michel, Sara Abada, T. de Bruin +3 more
2023ACS Applied Energy Materials12 citations Open access
Semantic Scholar
What does graphitic carbon nitride really look like?
Sigismund T. A. G. Melissen, T. le Bahers, P. Sautet, S. Steinmann
2021Physical Chemistry, Chemical Physics - PCCP11 citations Open access
Semantic Scholar
Surface state of NiOOH under oxidative conditions: Can dopants induce surface oxidation?
Laureline Treps, Tony Ermacora, A. Giacomelli, Carine Michel +1 more
2025Electrochimica Acta10 citations Open access
Semantic Scholar
Transferable Gaussian Attractive Potentials for Organic/Oxide Interfaces.
J. Rey, Sarah Blanck, P. Clabaut, S. Loehlé +2 more
2021Journal of Physical Chemistry B10 citations Open access
Semantic Scholar
Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid QM-MM Simulations.
P. Clabaut, Benjamin Schweitzer, A. Götz, C. Michel +1 more
2020Journal of Chemical Theory and Computation10 citations Open access
Semantic Scholar
Achieving High-Performance NO2 Sensors via Vertically-Aligned Ti3C2T Nanoarchitectures
Angga Hermawan, N. Septiani, Muqoyyanah, S. Steinmann +2 more
2025Sensors and actuators. B, Chemical9 citations
Semantic Scholar
Molecular modeling of the diffusion of ammonia through corrosion inhibitor films on copper
Agustín Salcedo, Stefano Caputo, S. Loehlé, S. Steinmann +1 more
2024Corrosion Science9 citations Open access
Semantic Scholar

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