Stephan N. Steinmann

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Publications

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Unraveling the Effects of Fe Incorporation on High-Performance Water-Splitting Photoanodes

Kanokwan Klahan , Gilles Patriarche , Stephan N. Steinmann , Laureline Treps , Gilles Pécastaings et al.

Journal of the American Chemical Society, 2026, 148 (5), pp.5508-5519. ⟨10.1021/jacs.5c19704⟩

Article dans une revue hal-05508002v1
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Assessing Nonperiodic and Periodic TD-DFT: The Case of Photochromism in Aluminosilicates

Raphael Rullan , Stephan N. Steinmann , Tangui Le Bahers

Journal of Physical Chemistry C, 2025, 129 (28), pp.13051-13063. ⟨10.1021/acs.jpcc.5c02605⟩

Article dans une revue hal-05349720v1
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Probing the Electric Double-Layer Capacitance to Understand the Reaction Environment in Conditions of Electrochemical Amination of Acetone

Yani Guan , Justus Kümper , Simran Kumari , Nick Heiming , Sonja Mürtz et al.

ACS Applied Materials & Interfaces, 2025, 17 (2), pp.4087-4097. ⟨10.1021/acsami.4c14134⟩

Article dans une revue hal-05208100v1
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Cerium occurs as cerium-phosphate clusters around bioapatite nanocrystals in deep-sea sediments

Alain Manceau , Anne-Claire Gaillot , Jianlin Liao , Yan Li , Olivier Mathon et al.

Communications Earth & Environment, 2025, 6 (1), pp.466. ⟨10.1038/s43247-025-02439-2⟩

Article dans une revue hal-05170120v1
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Structural Form of Yttrium in Nanocrystalline Fluorapatite from Marine Sediments at 0.11 Å Resolution

Alain Manceau , Yan Li , Andrea Giacomelli , Anne-Claire Gaillot , Jianlin Liao et al.

Chemistry of Materials, 2025, 37 (19), pp.7939-7951. ⟨10.1021/acs.chemmater.5c01722⟩

Article dans une revue hal-05340431v1
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Oxygen evolution reaction on IrO<sub>2</sub>(110) is governed by Walden-type mechanisms

Muhammad Usama , Samad Razzaq , Christof Hättig , Stephan N. Steinmann , Kai Exner

Nature Communications, 2025, 16 (1), pp.6137. ⟨10.1038/s41467-025-61367-z⟩

Article dans une revue hal-05208117v1
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Aromatic amines boost electrolysis

Sumit Bawari , Stephan N. Steinmann

Nature Energy, 2025, 10 (6), pp.673-674. ⟨10.1038/s41560-025-01765-1⟩

Article dans une revue hal-05208114v1
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Surface state of NiOOH under oxidative conditions: Can dopants induce surface oxidation?

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

Electrochimica Acta, 2025, 524, pp.145960. ⟨10.1016/j.electacta.2025.145960⟩

Article dans une revue hal-05208109v1
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Prediction and Rationalization of Site Preference of Rare Earth Elements in Fluorapatite from Density Functional Theory

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

ACS Earth and Space Chemistry, 2025, 9 (6), pp.1633-1641. ⟨10.1021/acsearthspacechem.5c00048⟩

Article dans une revue hal-05208107v1
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Development of a Transferable Density-Functional Tight-Binding Model for Organic Molecules at the Water/Platinum Interface

Qing Wang , Mingjun Gu , Carine Michel , Nir Goldman , Thomas Niehaus et al.

Journal of Chemical Theory and Computation, 2025, 21 (10), pp.5267-5278. ⟨10.1021/acs.jctc.5c00379⟩

Article dans une revue hal-05208103v1
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Challenges and opportunities in using Kinetic Monte Carlo for battery research and innovation

Mohammed Bin Jassar , Theodorus de Bruin , Carlos Nieto-Draghi , Stephan N. Steinmann

EES Batteries, 2025, 1 (4), pp.788-802. ⟨10.1039/D5EB00070J⟩

Article dans une revue hal-05208120v2

Stereoselective synthesis of heterocyclic tetraphenylethylene analogues with configuration-dependent solid-state luminescence

Mathilde Seinfeld , Jean Rouillon , Raphael Rullan , Erwann Jeanneau , Stephan N. Steinmann et al.

Chemical Science, 2025, 16 (23), pp.10523-10531. ⟨10.1039/D4SC08333D⟩

Article dans une revue hal-05208127v1
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π-Expansion as gateway to viologen-based pimers

Geoffrey Groslambert , Vivien Andrieux , Malo Duquesnoy , Raphaël Rullan , Lhoussain Khrouz et al.

Chemical Science, 2025, 16 (21), pp.9320-9325. ⟨10.1039/D5SC01361E⟩

Article dans une revue hal-05208123v1
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DFT2FEFFIT: a density-functional-theory-based structural toolkit to analyze EXAFS spectra

Alain Manceau , Romain Brossier , Olivier Mathon , Kirill A Lomachenko , Marius Retegan et al.

Journal of Applied Crystallography, 2024, 57 (4), pp.1229 - 1234. ⟨10.1107/s1600576724005454⟩

Article dans une revue hal-04704288v1
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Electron‐Triggered Imine Coupling: Synthesis and Characterization of Three Redox States (0,–1,–2) of a Ni(N 2 S 2 ) Complex

Loïc Mangin , Yahya Albkuri , Jeffrey Ovens , Shaymaa Al Shehimy , Lhoussain Khrouz et al.

Chemistry - A European Journal, 2024, 30 (3), pp.e202302714. ⟨10.1002/chem.202302714⟩

Article dans une revue hal-04309138v2
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Revealing the Incorporation of Cerium in Fluorapatite

Alain Manceau , Olivier Mathon , Kirill A Lomachenko , Mauro Rovezzi , Kristina O Kvashnina et al.

ACS Earth and Space Chemistry, 2024, 8 (1), pp.119-128. ⟨10.1021/acsearthspacechem.3c00274⟩

Article dans une revue hal-04494166v1
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Modeling the polychromism of oxide minerals: The case of alexandrite and cordierite

Raphaël Rullan , Pauline Colinet , Quentin Desdion , Stephan N Steinmann , Tangui Le Bahers

Journal of Computational Chemistry, 2024, 45 (12), pp.834-842. ⟨10.1002/jcc.27288⟩

Article dans une revue hal-04500816v1
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Unraveling the oxidation kinetics through electronic structure regulation of MnCo$_2$O$_{4.5}$@Ni$_3$S$_2$ p-n junction for urea-assisted electrocatalytic activity

Sangeeta Adhikari , Stephan N. Steinmann , Maheswari Arunachalam , Soon Hyung Kang , Do‐heyoung Kim Article dans une revue hal-04704309v1
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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 , Theodorus de Bruin , Sylvain Tant et al.

Advanced Functional Materials, 2024, 34 (30), pp.2313188. ⟨10.1002/adfm.202313188⟩

Article dans une revue hal-04693636v1
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Electrocatalytic Reduction Mechanisms of CO$_2$ on MoS$_2$ Edges Using Grand-Canonical DFT : From CO$_2$ Adsorption to HCOOH or CO

Muhammad Akif Ramzan , Rémi Favre , Stephan N. Steinmann , Tangui Le Bahers , Pascal Raybaud

Journal of Physical Chemistry C, 2024, 128 (24), pp.10025-10034. ⟨10.1021/acs.jpcc.4c03266⟩

Article dans une revue hal-04704301v1
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Molecular modeling of the diffusion of ammonia through corrosion inhibitor films on copper

Agustin Salcedo , Stefano Caputo , Sophie Loehlé , Stephan N Steinmann , Carine Michel

Corrosion Science, 2024, 240, pp.112491. ⟨10.1016/j.corsci.2024.112491⟩

Article dans une revue hal-04728614v1
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Lessons Learned from Semi-Empirical Methods for the Li-Ion Battery Solid Electrolyte Interphase

Mohammed Bin Jassar , Carine Michel , Sara Abada , Theodorus de Bruin , Sylvain Tant et al.

Journal of Physical Chemistry C, 2024, 128 (8), pp.3269-3280. ⟨10.1021/acs.jpcc.3c08176⟩

Article dans une revue hal-04493912v1
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An Electrostatically Embedded QM/MM Scheme for Electrified Interfaces

Nawras Abidi , Stephan N. Steinmann

ACS Applied Materials & Interfaces, 2023, 15 (20), pp.25009-25017. ⟨10.1021/acsami.3c01430⟩

Article dans une revue hal-04177924v1
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How to dope the basal plane of 2H-MoS2 to boost the hydrogen evolution reaction?

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

Electrochimica Acta, 2023, 439, pp.141653. ⟨10.1016/j.electacta.2022.141653⟩

Article dans une revue hal-04177916v1
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Density Functional Theory Modeling of the Oxidation Mechanism of Tl(I) by Birnessite

Alain Manceau , Stephan N. Steinmann

ACS Earth and Space Chemistry, 2023, 7 (7), pp.1459-1466. ⟨10.1021/acsearthspacechem.3c00103⟩

Article dans une revue hal-04177891v1
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A one-step electro-catalytic approach applied to the synthesis of -propiolactones from CO2 and olefins

Renate Schwiedernoch , Xiaofeng Niu , Haosheng Shu , Stephan N. Steinmann , Mengjia Wu et al.

Journal of Organic Chemistry, 2023, 88 (15), pp.10403-10411. ⟨10.1021/acs.joc.2c02441⟩

Article dans une revue hal-04177921v1
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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

International Journal of Hydrogen Energy, 2023, 48 (23), pp.8478-8488. ⟨10.1016/j.ijhydene.2022.11.273⟩

Article dans une revue hal-04177917v1
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Towards a Realistic Surface State of Ru in Aqueous and Gaseous Environments

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

Journal of Physical Chemistry Letters, 2023, 14 (18), pp.4241-4246. ⟨10.1021/acs.jpclett.3c00313⟩

Article dans une revue hal-04177918v1
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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 , Carine Michel , Sara Abada , Theodorus de Bruin , Sylvain Tant et al.

ACS Applied Energy Materials, 2023, 6 (13), pp.6934-6945. ⟨10.1021/acsaem.3c00372⟩

Article dans une revue hal-04172957v1
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Electrochemical Potential-Dependent Stability and Activity of MoS 3 during the Hydrogen Evolution Reaction

Nawras Abidi , Amit Sahu , Pascal Raybaud , Stephan Steinmann

ACS Catalysis, 2023, 13 (23), pp.15290-15300. ⟨10.1021/acscatal.3c03292⟩

Article dans une revue hal-04394853v1
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How machine learning can accelerate electrocatalysis discovery and optimization

Stephan N. Steinmann , Qing Wang , Zhi Wei Seh

Materials Horizons, 2023, 10 (2), pp.393-406. ⟨10.1039/D2MH01279K⟩

Article dans une revue (article de synthèse) hal-04177923v1
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Gaussian attractive potential for carboxylate/cobalt surface interactions

Xiaojing Wu , Stephan N. Steinmann , Carine Michel

The Journal of Chemical Physics, 2023, 159 (16), pp.164115. ⟨10.1063/5.0173351⟩

Article dans une revue hal-04493907v1
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Density Functional Theory Modeling of the Oxidation Mechanism of Co(II) by Birnessite

Alain Manceau , Stephan N Steinmann

ACS Earth and Space Chemistry, 2022, 6 (8), pp.2063-2075. ⟨10.1021/acsearthspacechem.2c00122⟩

Article dans une revue hal-03757749v1
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Genesis of MoS2 from Model-Mo-Oxide Precursors Supported on γ-Alumina

Amit Sahu , Stephan Steinmann , Pascal Raybaud

Journal of Catalysis, 2022, 408, pp.303-315. ⟨10.1016/j.jcat.2022.03.007⟩

Article dans une revue hal-03650986v1
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How to Gain Atomistic Insights on Reactions at the Water/Solid Interface?

Stephan N. Steinmann , Carine Michel

ACS Catalysis, 2022, 12 (11), pp.6294-6301. ⟨10.1021/acscatal.2c00594⟩

Article dans une revue hal-03758025v1
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In-depth theoretical understanding of the chemical interaction of aromatic compounds with a gold nanoparticle

Rika Tandiana , Cécile Sicard-Roselli , Nguyen-Thi Van-Oanh , Stephan Steinmann , Carine Clavaguéra

Physical Chemistry Chemical Physics, 2022, 24, pp.25327. ⟨10.1039/d2cp02654f⟩

Article dans une revue hal-04055161v1
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Modeling Electrochemical Processes with Grand Canonical Treatment of Many-Body Perturbation Theory

Ziyang Wei , Florian Göltl , Stephan N. Steinmann , Philippe Sautet

Journal of Physical Chemistry Letters, 2022, 13 (26), pp.6079-6084. ⟨10.1021/acs.jpclett.2c01376⟩

Article dans une revue hal-03826377v1
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Autonomous High-Throughput Computations in Catalysis

Stephan N. Steinmann , Angga Hermawan , Mohammed Bin Jassar , Zhi Wei Seh

Chem Catalysis, 2022, 2 (5), pp.940-956. ⟨10.1016/j.checat.2022.02.009⟩

Article dans une revue hal-03826329v1
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How are transition states modeled in heterogeneous electrocatalysis?

Nawras Abidi , Stephan N. Steinmann

Current Opinion in Electrochemistry, 2022, 33, pp.100940. ⟨10.1016/j.coelec.2022.100940⟩

Article dans une revue hal-03826321v1
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Beyond single-crystal surfaces: The GAL21 water/metal force field

Paul Clabaut , Matthieu Beisert , Carine Michel , Stephan N. Steinmann

The Journal of Chemical Physics, 2022, 157 (19), pp.194705. ⟨10.1063/5.0130368⟩

Article dans une revue hal-04177926v1
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Mechanistic Investigation and Free Energies of the Reactive Adsorption of Ethanol at the Alumina/Water Interface

Jérôme Rey , Paul Clabaut , Romain Réocreux , Stephan N. Steinmann , Carine Michel

Journal of Physical Chemistry C, 2022, 126 (17), pp.7446-7455. ⟨10.1021/acs.jpcc.2c00998⟩

Article dans une revue hal-03758029v1
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Nature of High- and Low-Affinity Metal Surface Sites on Birnessite Nanosheets

Alain Manceau , Stephan N. Steinmann

ACS Earth and Space Chemistry, 2021, 5 (1), pp.66-76. ⟨10.1021/acsearthspacechem.0c00278⟩

Article dans une revue hal-03144115v1
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Efficient recursive least squares solver for rank-deficient matrices

Ruben Staub , Stephan N. Steinmann

Applied Mathematics and Computation, 2021, 399, pp.125996. ⟨10.1016/j.amc.2021.125996⟩

Article dans une revue hal-03254881v1
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Same ligand, three first-row metals: comparing M-amido bifunctional reactivity (Mn, Fe, Co)

Matthew R Elsby , Scott y H Kim , Stephan N. Steinmann , R Tom Baker

Dalton Transactions, 2021, 50 (41), pp.14542-14546. ⟨10.1039/D1DT02637B⟩

Article dans une revue hal-03826428v1
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Designing Active Sites for Structure-Sensitive Reactions via the Generalized Coordination Number: Application to Alcohol Dehydrogenation

Kamila Kaźmierczak , Paul Clabaut , Ruben Staub , N. Perret , Stephan N. Steinmann et al.

Journal of Physical Chemistry C, 2021, 125 (19), pp.10370-10377. ⟨10.1021/acs.jpcc.1c01746⟩

Article dans une revue hal-03271982v1
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The Impact of Water on Ru-Catalyzed Olefin Metathesis: Potent Deactivating Effects Even at Low Water Concentrations

Christian O Blanco , Joshua Sims , Daniel L Nascimento , Alexandre y Goudreault , Stephan N. Steinmann et al.

ACS Catalysis, 2021, 11 (2), pp.893-899. ⟨10.1021/acscatal.0c04279⟩

Article dans une revue hal-03254845v1
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Transferable Gaussian Attractive Potentials for Organic/Oxide Interfaces

Jérôme Rey , Sarah Blanck , Paul Clabaut , Sophie Loehlé , Stephan N. Steinmann et al.

Journal of Physical Chemistry B, 2021, 125 (38), pp.10843-10853. ⟨10.1021/acs.jpcb.1c05156⟩

Article dans une revue hal-03424499v1
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How Stable Are 2H-MoS 2 Edges under Hydrogen Evolution Reaction Conditions?

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

Journal of Physical Chemistry C, 2021, 125 (31), pp.17058-17067. ⟨10.1021/acs.jpcc.1c04492⟩

Article dans une revue hal-03424489v1
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Understanding electrified interfaces

Stephan N. Steinmann , Zhi Wei Seh

Nature Reviews Materials, 2021, 6 (4), pp.289-291. ⟨10.1038/s41578-021-00303-1⟩

Article dans une revue hal-03424274v1
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(Dis)Similarities of adsorption of diverse functional groups over alumina and hematite depending on the surface state

Sarah Blanck , Carles Martì , Sophie Loehlé , Stephan N. Steinmann , Carine Michel

The Journal of Chemical Physics, 2021, 154 (8), pp.084701. ⟨10.1063/5.0038412⟩

Article dans une revue hal-03254858v1
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DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces

Carles Martí , Sarah Blanck , Ruben Staub , Sophie Loehlé , Carine Michel et al.

Journal of Chemical Information and Modeling, 2021, 61 (7), pp.3386-3396. ⟨10.1021/acs.jcim.1c00256⟩

Article dans une revue hal-03377107v1
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What does graphitic carbon nitride really look like?

Sigismund Melissen , Tangui Le Bahers , Philippe Sautet , Stephan N. Steinmann

Physical Chemistry Chemical Physics, 2021, 23 (4), pp.2853-2859. ⟨10.1039/D0CP06063A⟩

Article dans une revue hal-03175977v1
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Parameter-free coordination numbers for solutions and interfaces

Ruben Staub , Stephan N. Steinmann

The Journal of Chemical Physics, 2020, 152 (2), pp.024124. ⟨10.1063/1.5135696⟩

Article dans une revue hal-02917716v1
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The mode of incorporation of As(-I) and Se(-I) in natural pyrite revisited

Alain Manceau , Margarita Merkulova , Olivier Mathon , Pieter Glatzel , Magdalena Murdzek et al.

ACS Earth and Space Chemistry, 2020, 4 (3), pp.379-390. ⟨10.1021/acsearthspacechem.9b00301⟩

Article dans une revue hal-02465448v1
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Adhesion of lubricant on aluminium through adsorption of additive head-groups on γ-alumina: A DFT study

Sarah Blanck , Sophie Loehle , Stephan N. Steinmann , Carine Michel

Tribology International, 2020, 145, pp.106140. ⟨10.1016/j.triboint.2019.106140⟩

Article dans une revue hal-02917727v1
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Towards Understanding Lignin Electrolysis: Electro-Oxidation of a β -O-4 Linkage Model on PtRu Electrodes

K. Beliaeva , M. Elsheref , D. Walden , F. Dappozze , A. Nieto-Marquez et al.

Journal of The Electrochemical Society, 2020, 167 (13), pp.134511. ⟨10.1149/1945-7111/abb8b5⟩

Article dans une revue hal-02989635v1
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Water Adlayers on Noble Metal Surfaces: Insights from Energy Decomposition Analysis

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

The Journal of Chemical Physics, 2020, 153 (5), pp.054703. ⟨10.1063/5.0013040⟩

Article dans une revue hal-02989572v1
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Strong Affinity of Triazolium-Appended Dipyrromethenes (TADs) for BF4−

Charles Guérin , Zhan Zhang , Ludivine Jean-Gérard , Stephan N. Steinmann , Carine Michel et al.

Molecules, 2020, 25 (19), pp.4555. ⟨10.3390/molecules25194555⟩

Article dans une revue hal-03372936v1
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Revisiting the Atomistic Structures at the Interface of Au(111) Electrode–Sulfuric Acid Solution

Yuan Fang , Song-Yuan Ding , Meng Zhang , Stephan N. Steinmann , Ren Hu et al.

Journal of the American Chemical Society, 2020, 142 (20), pp.9439-9446. ⟨10.1021/jacs.0c02639⟩

Article dans une revue hal-02917730v1
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Mononuclear Fe in N-doped carbon: computational elucidation of active sites for electrochemical oxygen reduction and oxygen evolution reactions

Rui Shang , Stephan N. Steinmann , Bo-Qing Xu , Philippe Sautet

Catalysis Science & Technology, 2020, 10 (4), pp.1006-1014. ⟨10.1039/c9cy01935a⟩

Article dans une revue hal-02917724v1
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Hydroxide-Induced Degradation of Olefin Metathesis Catalysts: A Challenge for Metathesis in Alkaline Media

Alexandre y Goudreault , Daniel M Walden , Daniel L Nascimento , Adrian G Botti , Stephan N. Steinmann et al.

ACS Catalysis, 2020, 10 (6), pp.3838-3843. ⟨10.1021/acscatal.9b05163⟩

Article dans une revue hal-02917707v1
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Demystifying the Atomistic Origin of the Electric Field Effect on Methane Oxidation

Christopher Panaritis , Yasmine M Hajar , Laureline Treps , Carine Michel , Elena A Baranova et al.

Journal of Physical Chemistry Letters, 2020, 11 (17), pp.6976-6981. ⟨10.1021/acs.jpclett.0c01485⟩

Article dans une revue hal-02989601v1
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Elucidating the role of electrochemical polarization on the selectivity of the CO2 hydrogenation reaction over Ru

Christopher Panaritis , Carine Michel , Martin Couillard , Elena Baranova , Stephan N. Steinmann

Electrochimica Acta, 2020, 350, pp.136405. ⟨10.1016/j.electacta.2020.136405⟩

Article dans une revue hal-02917734v1
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Ten Facets, One Force Field: The GAL19 Force Field for Water–Noble Metal Interfaces

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

Journal of Chemical Theory and Computation, 2020, 16 (7), pp.4565-4578. ⟨10.1021/acs.jctc.0c00091⟩

Article dans une revue hal-03424265v1
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Revisiting the Active Sites at the MoS 2 /H 2 O Interface via Grand-Canonical DFT: The Role of Water Dissociation

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

ACS Applied Materials & Interfaces, 2020, 12 (28), pp.31401-31410. ⟨10.1021/acsami.0c06489⟩

Article dans une revue hal-02917736v1
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Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations

Paul Clabaut , Benjamin Schweitzer , Andreas W. Götz , Carine Michel , Stephan N. Steinmann

Journal of Chemical Theory and Computation, 2020, 16 (10), pp.6539-6549. ⟨10.1021/acs.jctc.0c00632⟩

Article dans une revue hal-02998070v1
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Size-Dependent Structural, Energetic, and Spectroscopic Properties of MoS 3 Polymorphs

Amit Sahu , Stephan Steinmann , Pascal Raybaud

Crystal Growth & Design, 2020, 20 (12), pp.7750-7760. ⟨10.1021/acs.cgd.0c00981⟩

Article dans une revue hal-03120168v1
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Atomistic modeling of electrocatalysis: Are we there yet?

Nawras Abidi , Kang Rui Garrick Lim , Zhi Wei Seh , Stephan N. Steinmann

Wiley Interdisciplinary Reviews: Computational Molecular Science, 2020, 11 (3), pp.e1499. ⟨10.1002/wcms.1499⟩

Article dans une revue hal-02989542v1
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Two-sites are better than one: revisiting the OER mechanism on CoOOH by DFT with electrode polarization

Antton Curutchet , Pauline Colinet , Carine Michel , Stephan N. Steinmann , Tangui Le Bahers

Physical Chemistry Chemical Physics, 2020, 22 (13), pp.7031-7038. ⟨10.1039/D0CP00281J⟩

Article dans une revue hal-02519600v1
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The Pressure Gap for Thiols: Methanethiol Self-Assembly on Au(111) from Vacuum to 1 bar

Rik V Mom , Sigismund Melissen , Philippe Sautet , Joost J.W.M. Frenken , Stephan N. Steinmann et al.

Journal of Physical Chemistry C, 2019, 123 (19), pp.12382-12389. ⟨10.1021/acs.jpcc.9b03045⟩

Article dans une revue hal-02125523v1
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Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface

Romain Réocreux , Carine Michel , Paul Fleurat-Lessard , Philippe Sautet , Stephan N. Steinmann

Journal of Physical Chemistry C, 2019, 123 (47), pp.28828-28835. ⟨10.1021/acs.jpcc.9b09863⟩

Article dans une revue hal-02359361v1

Correction: Theory-guided materials design: two-dimensional MXenes in electro- and photocatalysis

Albertus Handoko , Stephan N. Steinmann , Fengxia Wei , Zhi Wei Seh

Nanoscale Horizons, 2019, 4 (4), pp.1014-1014. ⟨10.1039/c9nh90019e⟩

Article dans une revue hal-02989608v1
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Theory and experiments join forces to characterize the electrocatalytic interface

Stephan N. Steinmann , Zi-Yang Wei , Philippe Sautet

Proceedings of the National Academy of Sciences of the United States of America, 2019, 116 (16), pp.7611-7613. ⟨10.1073/pnas.1903412116⟩

Article dans une revue hal-02125531v1
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C6 Diacids from homocitric acid lactone using relay heterogeneous catalysis in water

Indira Thapa , Spyridon Ntais , Roxanne Clément , Elena Baranova , Qingyi Gu et al.

Catalysis Today, 2019, 319, pp.191-196. ⟨10.1016/j.cattod.2018.08.002⟩

Article dans une revue hal-01889479v1
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Can microsolvation effects be estimated from vacuum computations? A case-study of alcohol decomposition at the H 2 O/Pt(111) interface

Benjamin Schweitzer , Stephan N. Steinmann , Carine Michel

Physical Chemistry Chemical Physics, 2019, 21 (10), pp.5368-5377. ⟨10.1039/C8CP06331A⟩

Article dans une revue hal-02077898v1
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Theoretical insight into the origin of the electrochemical promotion of ethylene oxidation on ruthenium oxide

Yasmine M Hajar , Laureline Treps , Carine Michel , Elena Baranova , Stephan N. Steinmann

Catalysis Science & Technology, 2019, 9 (21), pp.5915-5926. ⟨10.1039/C9CY01421G⟩

Article dans une revue hal-02359246v1
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Theory-guided materials design: two-dimensional MXenes in electro- and photocatalysis

Albertus D Handoko , Stephan N. Steinmann , Zhi Wei Seh

Nanoscale Horizons, 2019, 4 (4), pp.809-827. ⟨10.1039/C9NH00100J⟩

Article dans une revue hal-02125540v1
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Implicit self-consistent electrolyte model in plane-wave density-functional theory

Kiran Mathew , V. S. Chaitanya Kolluru , Srinidhi Mula , Stephan N. Steinmann , Richard G Hennig

The Journal of Chemical Physics, 2019, 151 (23), pp.234101. ⟨10.1063/1.5132354⟩

Article dans une revue hal-02917714v1

Acetylene Adsorption on Pd–Ag Alloys: Evidence for Limited Island Formation and Strong Reverse Segregation from Monte Carlo Simulations

Emanuele Vignola , Stephan N. Steinmann , Katell Le Mapihan , Bart Vandegehuchte , Daniel Curulla et al.

Journal of Physical Chemistry C, 2018, 122 (27), pp.15456 - 15463. ⟨10.1021/acs.jpcc.8b04108⟩

Article dans une revue hal-01889525v1

Shining Light on Carbon Nitrides: Leveraging Temperature To Understand Optical Gap Variations

Xiaobo Li , Sigismund Melissen , Tangui Le Bahers , Philippe Sautet , Anthony Masters et al.

Chemistry of Materials, 2018, 30 (13), pp.4253 - 4262. ⟨10.1021/acs.chemmater.8b00740⟩

Article dans une revue hal-01889570v1
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Energy Decomposition Analysis for Metal Surface–Adsorbate Interactions by Block Localized Wave Functions

Ruben Staub , Marcella Iannuzzi , Rustam Khaliullin , Stephan N. Steinmann

Journal of Chemical Theory and Computation, 2018, 15 (1), pp.265-275. ⟨10.1021/acs.jctc.8b00957⟩

Article dans une revue hal-02077899v1

Evaluating the Risk of C–C Bond Formation during Selective Hydrogenation of Acetylene on Palladium

Emanuele Vignola , Stephan N. Steinmann , Ahmad Al Farra , Bart Vandegehuchte , Daniel Curulla et al.

ACS Catalysis, 2018, 8 (3), pp.1662 - 1671. ⟨10.1021/acscatal.7b03752⟩

Article dans une revue hal-01889506v1
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Computational screening for selective catalysts: Cleaving the C-C bond during ethanol electro-oxidation reaction

Evans Monyoncho , Stephan N. Steinmann , Philippe Sautet , Elena Baranova , Carine Michel

Electrochimica Acta, 2018, 274, pp.274 - 278. ⟨10.1016/j.electacta.2018.04.102⟩

Article dans une revue hal-01817186v1

Force Field for Water over Pt(111): Development, Assessment, and Comparison

Stephan N. Steinmann , Rodrigo Ferreira de Morais , Andreas W. Götz , Paul Fleurat-Lessard , Marcella Iannuzzi et al.

Journal of Chemical Theory and Computation, 2018, 14 (6), pp.3238 - 3251. ⟨10.1021/acs.jctc.7b01177⟩

Article dans une revue hal-01817174v1

Tetrazine-Based Ligand Transformation Driving Metal–Metal Bond and Mixed-Valence Hg I /Hg II

Maykon Lemes , Hilarie Stein , Bulat Gabidullin , Stephan N. Steinmann , Muralee Murugesu

ACS Omega, 2018, 3 (8), pp.10273 - 10277. ⟨10.1021/acsomega.8b01861⟩

Article dans une revue hal-01896100v1

Challenges in Calculating the bandgap of Triazine-Based Carbon Nitride Structures

Stephan N. Steinmann , Sigismund Teunis Alexander George Melissen , Tangui Le Bahers , Philippe Sautet

Journal of Materials Chemistry A, 2017, 5, pp.5115-5122. ⟨10.1039/C6TA08939A⟩

Article dans une revue hal-01531570v1
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Key role of anionic doping for H2 production from formic acid on Pd(111)

Pei Wang , Stephan N. Steinmann , Gang Fu , Carine Michel , Philippe Sautet

ACS Catalysis, 2017, 7 (3), pp.1955--1959. ⟨10.1021/acscatal.6b03544⟩

Article dans une revue hal-01641024v1
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Group Additivity for Aqueous Phase Thermochemical Properties of Alcohols on Pt(111)

Geun Ho Gu , Benjamin Schweitzer , Carine Michel , Stephan N. Steinmann , Philippe Sautet et al.

Journal of Physical Chemistry C, 2017, 121 (39), pp.21510 - 21519. ⟨10.1021/acs.jpcc.7b07340⟩

Article dans une revue hal-01641026v1

A machine learning approach to graph-theoretical cluster expansions of the energy of adsorbate layers

Emanuele Vignola , Stephan N. Steinmann , Bart D. Vandegehuchte , Daniel Curulla , Michail Stamatakis et al.

The Journal of Chemical Physics, 2017, 147 (5), pp.054106. ⟨10.1063/1.4985890⟩

Article dans une revue hal-01644325v1

Molecular mechanics models for the image charge, a comment on “including image charge effects in the molecular dynamics simulations of molecules on metal surfaces”

Stephan N. Steinmann , Paul Fleurat-Lessard , Andreas W. Götz , Carine Michel , Rodrigo Ferreira de Morais et al.

Journal of Computational Chemistry, 2017, 38 (24), pp.2127-2129. ⟨10.1002/jcc.24861⟩

Article dans une revue hal-01561684v1
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Ethanol Electro-oxidation on Palladium Revisited Using Polarization Modulation Infrared Reflection Absorption Spectroscopy (PM-IRRAS) and Density Functional Theory (DFT): Why Is It Difficult To Break the C–C Bond?

Evans A. Monyoncho , Stephan N. Steinmann , Carine Michel , Elena A. Baranova , Tom K. Woo et al.

ACS Catalysis, 2016, 2016 (6), pp.4894−4906. ⟨10.1021/acscatal.6b00289⟩

Article dans une revue hal-01343876v1

Assessing a First-Principles Model of an Electrochemical Interface by Comparison with Experiment

Stephan N. Steinmann , Philippe Sautet

Journal of Physical Chemistry C, 2016, 120 (10), pp.5619 - 5623. ⟨10.1021/acs.jpcc.6b01938⟩

Article dans une revue hal-01644327v1
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C$_2$H$_2$-Induced Surface Restructuring of Pd–Ag Catalysts: Insights from Theoretical Modeling

Emanuele Vignola , Stephan N. Steinmann , Bart D. Vandegehuchte , Daniel Curulla , Philippe Sautet

Journal of Physical Chemistry C, 2016, 120 (46), pp.26320 - 26327. ⟨10.1021/acs.jpcc.6b08524⟩

Article dans une revue hal-01644330v1

Study of a novel hepta-coordinated FeIII bimetallic complex with an unusual 1,2,4,5-tetrazine-ring opening

Maykon A. Lemes , Amélie Pialat , Stephan N. Steinmann , Ilia Korobkov , Carine Michel et al.

Polyhedron, 2016, 108, pp.163 - 168. ⟨10.1016/j.poly.2015.11.024⟩

Article dans une revue istex hal-01392927v1

DFT Perspective on the Thermochemistry of Carbon Nitride Synthesis

Sigismund Teunis Alexander George Melissen , Stephan N. Steinmann , Tangui Le Bahers , Philippe Sautet

Journal of Physical Chemistry C, 2016, 120 (43), pp.24542-24550. ⟨10.1021/acs.jpcc.6b06335⟩

Article dans une revue hal-01531568v1

Calculs et chimie verte Vers de meilleures simulations pour de meilleurs catalyseurs

Stephan N. Steinmann , Carine Michel

L'Actualité Chimique, 2016, 413, pp.35-40

Article dans une revue hal-01644338v1

Electro-carboxylation of butadiene and ethene over Pt and Ni catalysts

Stephan N. Steinmann , Carine Michel , Renate Schwiedernoch , Mengjia Wu , Philippe Sautet

Journal of Catalysis, 2016, 343, pp.240-247. ⟨10.1016/j.jcat.2016.01.008⟩

Article dans une revue hal-01343872v1

Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models

Stephan N. Steinmann , Philippe Sautet , Carine Michel

Physical Chemistry Chemical Physics, 2016, 18 (46), pp.31850 - 31861. ⟨10.1039/c6cp04094b⟩

Article dans une revue hal-01641051v1

Relationship between Carbon Nitride Structure and Exciton Binding Energies: A DFT Perspective

Sigismund Melissen , Tangui Le Bahers , Stephan N. Steinmann , Philippe Sautet

Journal of Physical Chemistry C, 2015, 119 (45), pp.25188-25196. ⟨10.1021/acs.jpcc.5b07059⟩

Article dans une revue hal-01241527v1

Molecular adsorption at Pt(111). How accurate are DFT functionals?

Sarah Gautier , Stephan N. Steinmann , Carine Michel , Paul Fleurat-Lessard , Philippe Sautet

Physical Chemistry Chemical Physics, 2015, 17 (43), pp.28921-28930. ⟨10.1039/C5CP04534G⟩

Article dans une revue hal-01230745v1

Modeling the HCOOH/CO2 Electrocatalytic Reaction: When Details Are Key

Stephan Steinmann , Carine Michel , Renate Schwiedernoch , Jean-Sébastien Filhol , Philippe Sautet

ChemPhysChem, 2015, pp.2307-2311. ⟨10.1002/cphc.201500187⟩

Article dans une revue istex hal-01195609v1

Impact of Electrode Potential and Solvent on the Electroreduction of CO2: A Comparison of Theoretical Approaches

Stephan N. Steinmann , Carine Michel , Renate Schwiedernoch , Philippe Sautet

Physical Chemistry Chemical Physics, 2015, 17 (21), pp.13949-13963. ⟨10.1039/C5CP00946D⟩

Article dans une revue hal-01230740v1

A fast charge-Dependent atom-pairwise dispersion correction for DFTB3

Riccardo Petraglia , Stephan N. Steinmann , Clemence Corminboeuf

International Journal of Quantum Chemistry, 2015, 115 (18), pp.1265 - 1272. ⟨10.1002/qua.24887⟩

Article dans une revue istex hal-01684596v1

Doping Ni-OOH to boost the electrooxidation of hyroxymethylfurfural

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

29th North American Catalysis Society Meeting, Jun 2025, Atlanta (Georgia), France

Communication dans un congrès hal-05352191v1
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Using grand-canonical DFT to investigate electrochemical reactions on semiconductor surfaces.

Tangui Le Bahers , Stephan N. Steinmann , Pascal Raybaud , Curutchet Antton , Muhammad Akif Ramzan et al.

9ièmes journées nationales des carburants solaires, Jul 2025, Strasbourg, France

Communication dans un congrès hal-05512151v1

Electrochemical potential-dependent stability and activity of MoS3 during the hydrogen evolution reaction

Stephan N. Steinmann , Nawras Abidi , Amit Sahu , Pascal Raybaud

76th Annual Meeting of the International Society of Electrochemistry, International Society of Electrochemistry, Sep 2025, Mayence, Germany

Communication dans un congrès hal-05349769v1

Developping methods to model excited states in condensed phase

Raphaël Rullan , Tangui Le Bahers , Stephan N. Steinmann

Journée 2024 du pôle Sud-Est de Thémosia, Jul 2024, Villeurbanne, France

Communication dans un congrès hal-04737733v1

Investigating of organic molecules at the water- platinum interface: From single-crystal surfaces to nanoparticles via density functional tight binding

Stephan N. Steinmann , Thomas Niehaus , Carine Michel

SolvATE2024 7th Meeting of the SolvATE Network, Nov 2024, Dijon, France

Communication dans un congrès hal-05349764v1

Computational Heterogeneous Electrocatalysis: From Developments to Applications

Stephan N. Steinmann

International Conference on Theoretical Aspects of Catalysis, Sep 2024, Sevilla (Spain), Spain

Communication dans un congrès hal-04704328v1

Design of ternary catalysts combining copper with p-block elements to control the electrochemical carbon monoxide reduction

Anissa Ghoridi , Ngoc-Huan Tran , Carlos V. M. Inocêncio , Daniel Janisch , Antoine Miche et al.

Emerging Operando Strategies for the Electrochemical, Photochemical and Photoelectrochemical Conversion of Small Molecules, DIM MaTerRE, Jun 2024, Paris, France

Communication dans un congrès hal-05481495v1

Mechanistic Study of Selective Electrochemical Reduction of Hydroxymethyl Furfural using Grand-Canonical DFT

Carine Michel , Fabio Loprete , Patricia Benito , Ivan Rivalta , Stephan N. Steinmann

ACS Spring 2024, American Chemical Society, Mar 2024, New Orleans, Louisiana & Hybrid, United States

Communication dans un congrès hal-04728663v1

Multi-level Modelling of Gold Nanoparticles in Various Environments

Carine Clavaguera , Rika Tandiana , Cécile Sicard-Roselli , Dominik Domin , Stephan N. Steinmann et al.

10th Asia-Pacific Association of Theoretical and Computational Chemists (APATCC-10),, Feb 2023, Quy Nhon, Vietnam

Communication dans un congrès hal-04310869v1

Atomistic Modelling of Reactions at the Co-Catalyst in Photo-Electrocatalysis

Stephan N. Steinmann

7ièmes Journées des Carburants Solaires, Jun 2023, Lyon (FR), France

Communication dans un congrès hal-04253382v1
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Mechanistic Study of selective Electrochemical Reduction of Hydroxymethyl Furfural using Grand-Canonical DFT

Fabio Loprete , Patricia Benito , Ivan Rivalta , Stephan N. Steinmann , Carine Michel

74th Annual Meeting of the International Society of Electrochemistry, INternational Society of Electrochemistry, Sep 2023, Lyon, France

Communication dans un congrès hal-04265062v1

A Joint DFT-KMC Study to Model Ethylene Carbonate Decomposition Reactions: SEI Formation, Growth, and Capacity Loss During Calendar Aging of Li Batteries

Mohammed Bin Jassar , Carine Michel , Sara Abada , Theodorus de Bruin , Sylvain Tant et al.

ISE 74th Annual meeting, Sep 2023, Lyon, France

Communication dans un congrès hal-04253391v1

GC-DFT Modelling of the Hydrogen Evolution Reaction over MoS2: Substitutional Doping and Potential-Dependent Activation Energies

Stephan N. Steinmann , Nawras Abidi , Audrey Bonduelle

ISE 74th Annual meeting, Sep 2023, Lyon, France

Communication dans un congrès hal-04253381v1

From DFT to force fields for metal/water and oxide/organics interfaces via Gaussian attractive potentials

Stephan N. Steinmann , Carine Michel

ACS Spring Meeting, Mar 2022, San Diego, United States

Communication dans un congrès hal-03844468v1

Lessons Learned from Atomistic Simulations of Electrocatalysts

Stephan N. Steinmann

Frontiers in chemistry, Jul 2022, Mülheim an der Ruhr, Germany

Communication dans un congrès hal-03844463v1

How to gain atomistic insights on adsorption at the water/solid interface?

Paul Clabaut , Jérôme Rey , Stephan N. Steinmann , Carine Michel

12th Triennal Congress of the World Association of Theoretical and Computationnal Chemists, Jul 2022, Vancouvers, Canada

Communication dans un congrès hal-03857062v1

Is doping an efficient strategy to activate the basal plane of 2H-MoS2 for the Hydrogen Evolution Reaction?

Nawras Abidi , Audrey Bonduelle , Stephan N. Steinmann

ACS Spring Meeting, Mar 2022, San Diego, United States

Communication dans un congrès hal-03700987v1

DockOnSurf: A python code for the high-throughput screening of flexible molecules adsorbed on surfaces

Stephan N. Steinmann , Carine Michel

ACS Spring Meeting, Mar 2022, San Diego, United States

Communication dans un congrès hal-03844469v1

Solvation free energies and adsorption energies at the metal/water interface from hybrid QM-MM simulations

Stephan N. Steinmann , Carine Michel

ACS Spring Meeting, Mar 2022, San Diego, United States

Communication dans un congrès hal-03844467v1

Revising the active sites on MoS2 in aqueous solution via grand-canonical DFT: The role of water dissociation

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

JTMS - Journées "Théorie, Modélisation et Simulation", Dec 2021, Rennes, France

Communication dans un congrès hal-03701106v1
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Engineering the Performance of Cobalt in the Dehydrogenation of Isopropanol into Acetone via the Use of Multiscale Approach

Toyese Oyegoke , Kamila Maria Kazmierczak , Stephan N. Steinmann , Baba El-Yakubu Jibril , Carine Michel

2021 PhD and Masters Day Conference, Laboratoire de Chimie Young Researcher Forum - ENS de Lyon, Jun 2021, LYON (ENS), France

Communication dans un congrès hal-04840015v1

Revisiting the active sites on MoS2 in aqueous solution via grand-canonical DFT: The role of water dissociation

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

ISE Topical Meeting: Energy and water: electrochemistry in securing the sustainable society development, Apr 2021, Mikulov, Czech Republic

Communication dans un congrès hal-03701003v1

Revisiting the active sites on MoS2 in aqueous solution via grand-canonical DFT: The role of water dissociation

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

ACS Spring Meeting, Apr 2021, Chicago, United States

Communication dans un congrès hal-03701093v1

Revisiting HER on MoS2: The impact of water and the electrochemical potential

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

Rencontre de chimie physique, Sep 2021, Sète, France

Communication dans un congrès hal-03700991v1

Replacing Chemical Intuition: Design of Experiments and Reinforcement Learning For the Construction of Training Sets

Stephan N. Steinmann

Journées Prospectives du Réseau Français de Chimie Théorique 2021,, Nov 2021, Montpellier, France

Communication dans un congrès hal-03844461v1

Revising the active sites on MoS2 in aqueous solution via grand-canonical DFT: The role of water dissociation

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

LilleSolvate, Nov 2021, Lille, France

Communication dans un congrès hal-03701103v1

Atomistic modeling of electrocatalysis : Are we there yet?

Nawras Abidi , Stephan N. Steinmann , Zhi Wei Seh , Kang Rui Garrick Lim

ACS Spring Meeting, Apr 2021, Chicago, United States

Communication dans un congrès hal-03701096v1

Investigating solvation at metal/water interfaces: the SolvHybrid tool fueled by the GAL forcefield

Paul Clabaut , Carine Michel , Stephan N. Steinmann

Journées Théorie, Modélisation et Simulations, Nov 2020, Paris, France

Communication dans un congrès hal-03700562v1

Molecular adsorption on metal oxides: an in silico design of lubricants

Sarah Blanck , Sophie Loehlé , Stephan N. Steinmann , Carine Michel

STLE 2020 Tribology Frontiers, Nov 2020, Cleveland, United States

Communication dans un congrès hal-03700785v1

Investigating solvation at metal/water interfaces: the SolvHybrid tool fueled by the GAL forcefield

Paul Clabaut , Carine Michel , Stephan N. Steinmann

GdR solvate meeting 2020, Nov 2020, Lille, France

Communication dans un congrès hal-03700535v1

Energy Decomposition Analysis and Solvation Effects in Heterogeneous Catalysis

Stephan N. Steinmann

Spring Meeting of the Swiss Association of Computational Chemistry, Feb 2019, Geneve, Switzerland

Communication dans un congrès hal-02078738v1

Modelling Reactive Electrified Interfaces: From DFT to Force Fields

Stephan N. Steinmann

70h Annual Meeting of the International Society of Electrochemistry, Aug 2019, Durban, South Africa

Communication dans un congrès hal-02359348v1

Wettability@Al2O3: Adsorption of lubricant additives by molecular modeling

Sarah Blanck , Sophie Loehlé , Stephan N. Steinmann , Carine Michel

Journées Théorie, Modélisation et Simulation, Jun 2019, Paris, France

Communication dans un congrès hal-03700856v1

Anisotropically corrected solid-angle based nearest-neighbor algorithm: parameter-free coordination numbers for interfaces

Ruben Staub , Stephan N. Steinmann

Current Trends in Theoretical Chemistry VIII, Sep 2019, Kraków, Poland

Communication dans un congrès hal-03700502v1

Wettability@Al2O3: Adsorption of lubricant additives by molecular modeling

Sarah Blanck , Sophie Loehlé , Stephan N. Steinmann , Carine Michel

European Colloid and Interface Society, Sep 2019, Louvain, Belgium

Communication dans un congrès hal-03700806v1

On the gap between physical soundness and computational feasibility for modeling solid/liquid interfaces

Stephan N. Steinmann

1ères Rencontres Prospectives du Réseau Français de Chimie Théorique, Jun 2019, Nantes, France

Communication dans un congrès hal-02359337v1

Solvation of noble metals surfaces in water by a local-suface/water forcefield

Paul Clabaut , Carine Michel , Stephan N. Steinmann

GdR solvate, Feb 2019, Lyon, France

Communication dans un congrès hal-02077889v1

Modelling the Surface State of Metal Surfaces under (Electro-) catalytic Conditions

Stephan N. Steinmann

2ième colloque du GDR NanOperando, Nov 2019, Amiens, France

Communication dans un congrès hal-02359384v1

Wettability@Al2O3: Adsorption of lubricant additives by molecular modeling

Sarah Blanck , Stephan N. Steinmann , Sophie Loehlé , Carine Michel

Leeds-Lyon symposium on tribology, Sep 2019, Ecully, France

Communication dans un congrès hal-03700821v1

Anisotropically corrected Solid-Angle based Nearest-Neighbor algorithm: parameter-free coordination numbers for interfaces

Ruben Staub , Stephan N. Steinmann

Journées Théorie, Modélisation et Simulations, Jun 2019, Paris, France

Communication dans un congrès hal-03700495v1

A Force Field for Water Over Pt(111): Development, Assessment And Comparison

Stephan N. Steinmann , Carine Michel , Paul Fleurat-Lessard

Rencontre scientifique of IFP Energies nouvelles – Slimaia, Mar 2018, Reuil-Malmaison, France

Communication dans un congrès hal-02077759v1

Energy Decomposition Analysis for Metal Surface - Adsorbate Interactions by Block Localized Wave Functions

Stephan N. Steinmann , Ruben Staub

16ième Rencontre des Chimistes Théoriciens Francophones, Oct 2018, Toulouse, France

Communication dans un congrès hal-02077757v1

Development and implementation of ALMO in CP2K for metallic systems

Ruben Staub , Stephan N. Steinmann

CP2K Workshop, Feb 2018, Lyon, France

Communication dans un congrès hal-02077958v1

Modelling heterogeneous photocatalysts for water splitting: What can we ask from quantum chemistry?

Tangui Le Bahers , Curutchet Antton , Angel T. Garcia-Esparza , Sigismund Teunis Alexander George Melissen , Stephan N. Steinmann et al.

International Conference on Advanced Materials and Processes for Environment, Energy and Health, Oct 2018, Montréal, Canada

Communication dans un congrès hal-02074839v1

Modelling heterogeneous photocatalyst for water splitting: What can we ask from quantum chemistry?

Tangui Le Bahers , Curutchet Antton , Stephan N. Steinmann , Carine Michel , Angel T. Garcia-Esparza

Journées des Carburants Solaires 2018, May 2018, Paris, France

Communication dans un congrès hal-02074845v1

Development and implementation of ALMO in CP2K for metallic systems

Ruben Staub , Stephan N. Steinmann

SCF18, Jul 2018, Montpellier, France

Communication dans un congrès hal-02077957v1

Modelling Solvation Effects at the Metal/Liquid Interface: Force Field Development and Approximate QM/MM Free Energies

Stephan N. Steinmann

1ère Rencontre du GdR Solvate, May 2018, Nancy, France

Communication dans un congrès hal-02077758v1

When modelling bridges electro-catalysis and heterogeneous catalysis: The case of the formic acid decomposition

Stephan N. Steinmann , Carine Michel , Philippe Sautet

ACS Spring Meeting, Apr 2017, San Francisco, United States

Communication dans un congrès hal-02077754v1

Modelling Formic Acid Decomposition: What are the Differences Between Electrocatalysis and Promoted Heterogeneous Catalysis?

Stephan N. Steinmann , Carine Michel , Philippe Sautet

EuropaCat, Aug 2017, Florence, Italy

Communication dans un congrès hal-02077760v1

Challenges in calculating the bandgap of triazine-based carbon nitride structures

Stephan N. Steinmann , Tangui Le Bahers

ACS Spring Meeting, Apr 2017, San Francisco, United States

Communication dans un congrès hal-02077762v1

Molecular simulation for a better understanding of the clean-up process of soot with detergent molecules

Elias Gebremedhn Azene , Stephan N. Steinmann , Carine Michel , Sophie Loehle , Michael Mazarin

MATHIAS 2017, Oct 2017, Paris, France

Communication dans un congrès hal-02083061v1

Group additivity for adsorbed polyols at a Pt (111) surface under aqueous conditions

Benjamin Schweitzer , Carine Michel , Stephan N. Steinmann

ACS Spring Meeting, Apr 2017, San Francisco, United States

Communication dans un congrès hal-02077878v1

Group additivity for biomass derived polyols adbsorbed at a Pt(111) surface under aqueous conditions

Benjamin Schweitzer , Stephan N. Steinmann , Carine Michel

International Symposium on Green Chemistry, Mar 2017, La Rochelle, France

Communication dans un congrès hal-02077877v1

Ethanol Electrooxidation on Palladium Revisited using PM-IRRAS and DFT: Why is it difficult to break the C–C bond?

Stephan N. Steinmann , Carine Michel , Philippe Sautet

ACS Spring Meeting, Mar 2016, San Diego, United States

Communication dans un congrès hal-02077764v1

Towards Modelling Heterogeneous Electrocatalysis under Realistic Conditions

Stephan N. Steinmann , Carine Michel , Philippe Sautet

Materials Challenges for Fuel Cells and Hydrogen Technologies: from Innovation to Industry, Sep 2016, Grenoble, France

Communication dans un congrès hal-02077755v1

C2H2-Induced Pre-Organization of the Pd-Ag Catalyst for Acetylene’s Selective Hydrogenation. A Theoretical Investigation

Emanuele Vignola , Stephan N. Steinmann , Philippe Sautet

16th International Conference on Theoretical Aspects in Catalysis, Jun 2016, Zakopane, Poland

Communication dans un congrès hal-02083404v1

When modelling bridges electro-catalysis and heterogeneous catalysis: The case of the formic acid decomposition

Carine Michel , Stephan N. Steinmann , Philippe Sautet

Japan・France・Spain Joint-Symposium on Theoretical and Computational Science of Complex Systems, Oct 2016, Kyoto, Japan

Communication dans un congrès hal-02053071v1

An Automated Approach for Developing Graph-Theoretical Cluster Expansions of the Total Energy of Adsorbate Layers

Emanuele Vignola , Stephan N. Steinmann , Michail Stamatakis , Philippe Sautet

2016 Annual Meeting of the American Institute of Chemical Engineers, Nov 2016, San Francisco, United States

Communication dans un congrès hal-02083408v1

Mechanistic Study of the Electro-Carboxylation of Alkenes

Stephan N. Steinmann , Carine Michel , Philippe Sautet

ACS Spring Meeting, Mar 2016, San Diego, United States

Communication dans un congrès hal-02077756v1

Ethanol Electrooxidation on Palladium Revisited using PM-IRRAS and DFT: Why is it difficult to break the C–C bond?

Stephan N. Steinmann , Carine Michel , Philippe Sautet

FCCat, May 2016, Frejus, France

Communication dans un congrès hal-02077763v1

Modelling the HCOOH/CO2 Electrochemical Couple: When Details Are Key

Stephan N. Steinmann , Carine Michel , Philippe Sautet

ACS Spring Meeting, Apr 2015, Denver, United States

Communication dans un congrès hal-02077767v1

Modelling heterogeneous electrocatalytic CO2 valorization

Stephan N. Steinmann , Carine Michel , Philippe Sautet

ACS Spring Meeting, Apr 2015, Denver, United States

Communication dans un congrès hal-02077768v1

Modélisation de la réaction électrocatalytique HCOOH/CO2: Quand les détails sont les clés

Stephan N. Steinmann , Carine Michel , Philippe Sautet

GECat2015, May 2015, Obernai, France

Communication dans un congrès hal-02077765v1
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Developments and applications towards realistic and reliable atomistic models in heterogeneous electrocatalysis

Stephan N. Steinmann , Abidi Nawras , Wei Ziyang , Göltl Florian , Sautet Philippe

18th ICC International Conference on Catalysis, Jul 2024, Lyon, France

Poster de conférence hal-04704320v1

Benchmarking Semi-Empirical Methods for Li-ion battery Solid Electrolyte Interphase

Mohammed Bin Jassar , Carine Michel , Sara Abada , Theodorus de Bruin , Sylvain Tant et al.

17th International Congress of Quantum Chemistry, Jun 2023, Bratislava, Slovakia. 2023

Poster de conférence hal-04253390v1

Reactions of Organic Molecules at the Water/Platinum interface: Parametrization of Density Functional Tight-Binding (DFTB)

Qing Wang , Thomas Niehaus , Stephan N. Steinmann

EuropaCat, Aug 2023, Prague (CZ), Czech Republic

Poster de conférence hal-04723902v1

Is doping an efficient strategy to activate the basal plane of 2H-MoS2 for the Hydrogen Evolution Reaction?

Nawras Abidi , Audrey Bonduelle , Stephan N. Steinmann

International Conference on Theoretical Aspects of Catalysis, Jun 2022, Lyon, France.

Poster de conférence hal-03700967v1

Is doping an efficient strategy to activate the basal plane of 2H-MoS2 for the Hydrogen Evolution Reaction ?

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

ISE Topical Meeting: Theory and Computation in Electrochemistry: Seeking Synergies in Methods, Materials and Systems, May 2022, Aachen, Germany

Poster de conférence hal-03700973v1
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Exploring the Use of Microkinetic Modelling and Energetic Span Approach in the Study of Heterogenous Catalysis: “A Case Study of Alcohols Catalytic Dehydrogenation into Ketones over a Ruthenium”

Toyese Oyegoke , Muhammad Akif Ramzan , Baba El-Yakubu Jibril , Stephan N. Steinmann , Carine Michel

International Conference on Theoretical Aspects of Catalysis (ICTAC), Jun 2021, Lyon, France. 2021

Poster de conférence hal-04839410v1

The impact of water and the electrochemical potential

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

International Conference on Theoretical Aspects of Catalysis, Jun 2021, Lyon, France. 2021

Poster de conférence hal-03700963v1

Adsorption of lubricant additives by molecular modeling

Sarah Blanck , Sophie Loehlé , Stephan N. Steinmann , Carine Michel

MATHIAS, Oct 2019, Paris, France

Poster de conférence hal-03700796v1

Developing an efficient approach for the computation of solvation free energy at the metal/liquid interface

Paul Clabaut , Carine Michel , Stephan N. Steinmann

Congress of the International Society for Theoretical Chemical Physics, Jul 2019, Tromsø, Norway

Poster de conférence hal-03700600v1

Developping an efficient approach for the computation of solvation free energy at the metal/liquid interface

Paul Clabaut , Benjamin Schweitzer , Carine Michel , Stephan N. Steinmann

16ième Rencontre des Chimistes Théoriciens Francophones, Oct 2018, Toulouse, France

Poster de conférence hal-02077896v1

Developping an efficient approach for the computation of solvation free energy at the metal/liquid interface

Paul Clabaut , Benjamin Schweitzer , Carine Michel , Stephan N. Steinmann

Rencontre scientifique of IFP Energies nouvelles – Slimaia, Mar 2018, Reuil-Malmaison, France

Poster de conférence hal-02077895v1

Group additivity for adsorbed polyols at a Pt (111) surface under aqueous conditions: DFT precision on a spreadsheet

Benjamin Schweitzer , Stephan N. Steinmann , Carine Michel

CatBior, Dec 2017, Lyon, France

Poster de conférence hal-02077879v1

Research activities on solar fuels in the laboratoy of Chemistry of ENS Lyon – Group of Theoretical Chemistry

Tangui Le Bahers , Curutchet Antton , Stephan N. Steinmann , Ivan Rivalta , Pauline Colinet

Journée des Carburants Solaires 2017, May 2017, Autran, France

Poster de conférence hal-02073958v1

Simulations of reactivity at complex interfaces: catalytic conversion of biomass derived alcohols at Pt/H2O interface

Benjamin Schweitzer , Stephan N. Steinmann , Carine Michel , Philippe Sautet

ACS Spring Meeting, Mar 2016, San Diego, United States

Poster de conférence hal-02077881v1

Simulations of reactivity at complex interfaces: catalytic conversion of biomass derived alcohols at platinum-water interface

Benjamin Schweitzer , Stephan N. Steinmann , Carine Michel

15ième Rencontre des Chimistes Théoriciens Francophones, Jul 2016, Lyon, France

Poster de conférence hal-02077880v1
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Atomistic Modelling of Environment Effects on Reactive Metal Interfaces

Stephan N. Steinmann

Theoretical and/or physical chemistry. Ecole Normale Supérieure de Lyon, 2019

HDR tel-04721451v1