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Stephan N. Steinmann

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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
Journal of Physical Chemistry C, 2024, 128 (8), pp.3269-3280. ⟨10.1021/acs.jpcc.3c08176⟩
Journal articles hal-04493912v1
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Revealing the Incorporation of Cerium in Fluorapatite

Alain Manceau , Olivier Mathon , Kirill A Lomachenko , Mauro Rovezzi , Kristina O Kvashnina
ACS Earth and Space Chemistry, 2024, 8 (1), pp.119-128. ⟨10.1021/acsearthspacechem.3c00274⟩
Journal articles 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, inPress, ⟨10.1002/jcc.27288⟩
Journal articles hal-04500816v1
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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⟩
Journal articles hal-04177917v1
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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⟩
Journal articles hal-04177891v1
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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⟩
Journal articles hal-04177924v1
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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
Journal of Organic Chemistry, 2023, 88 (15), pp.10403-10411. ⟨10.1021/acs.joc.2c02441⟩
Journal articles hal-04177921v1
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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⟩
Journal articles 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
ACS Applied Energy Materials, 2023, 6 (13), pp.6934-6945. ⟨10.1021/acsaem.3c00372⟩
Journal articles hal-04172957v1
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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), ⟨10.1063/5.0173351⟩
Journal articles hal-04493907v1
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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
Chemistry - A European Journal, inPress, ⟨10.1002/chem.202302714⟩
Journal articles hal-04309138v1
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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⟩
Journal articles 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⟩
Journal articles hal-04177923v1

One-Step Electrocatalytic Approach Applied to the Synthesis of β-Propiolactones from CO 2 and Dienes

Renate Schwiedernoch , Xiaofeng Niu , Haosheng Shu , Stephan Steinmann , Mengjia Wu
Journal of Organic Chemistry, 2023, 88 (15), pp.10403-10411. ⟨10.1021/acs.joc.2c02441⟩
Journal articles hal-04588977v1
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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⟩
Journal articles hal-03650986v1
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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⟩
Journal articles hal-03757749v1
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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⟩
Journal articles 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⟩
Journal articles hal-03826329v1
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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⟩
Journal articles hal-04055161v1
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How to Gain Atomistic Insights on Reactions at the Water/Solid Interface?

Stephan Steinmann , Carine Michel
ACS Catalysis, 2022, 12 (11), pp.6294-6301. ⟨10.1021/acscatal.2c00594⟩
Journal articles hal-03758025v1
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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⟩
Journal articles 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⟩
Journal articles 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 Steinmann , Carine Michel
Journal of Physical Chemistry C, 2022, 126 (17), pp.7446-7455. ⟨10.1021/acs.jpcc.2c00998⟩
Journal articles hal-03758029v1
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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⟩
Journal articles hal-03254881v1
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Nature of High- and Low-Affinity Metal Surface Sites on Birnessite Nanosheets

Alain Manceau , Stephan Steinmann
ACS Earth and Space Chemistry, 2021, 5 (1), pp.66-76. ⟨10.1021/acsearthspacechem.0c00278⟩
Journal articles hal-03144115v1
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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⟩
Journal articles hal-03826428v1
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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
ACS Catalysis, 2021, 11 (2), pp.893-899. ⟨10.1021/acscatal.0c04279⟩
Journal articles 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
Journal of Physical Chemistry B, 2021, 125 (38), pp.10843-10853. ⟨10.1021/acs.jpcb.1c05156⟩
Journal articles hal-03424499v1
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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
Journal of Physical Chemistry C, 2021, 125 (19), pp.10370-10377. ⟨10.1021/acs.jpcc.1c01746⟩
Journal articles hal-03271982v1
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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⟩
Journal articles 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⟩
Journal articles hal-03424274v1
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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
Journal of Chemical Information and Modeling, 2021, 61 (7), pp.3386-3396. ⟨10.1021/acs.jcim.1c00256⟩
Journal articles hal-03377107v1
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What does graphitic carbon nitride really look like?

Sigismund Melissen , Tangui Le Bahers , Philippe Sautet , Stephan Steinmann
Physical Chemistry Chemical Physics, 2021, 23 (4), pp.2853-2859. ⟨10.1039/D0CP06063A⟩
Journal articles hal-03175977v1
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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⟩
Journal articles hal-03254858v1
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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
Journal of The Electrochemical Society, 2020, 167 (13), pp.134511. ⟨10.1149/1945-7111/abb8b5⟩
Journal articles 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⟩
Journal articles 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
Molecules, 2020, 25 (19), pp.4555. ⟨10.3390/molecules25194555⟩
Journal articles hal-03372936v1
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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⟩
Journal articles hal-02917724v1
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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⟩
Journal articles hal-02917727v1
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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
Journal of the American Chemical Society, 2020, 142 (20), pp.9439-9446. ⟨10.1021/jacs.0c02639⟩
Journal articles hal-02917730v1
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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⟩
Journal articles 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
ACS Earth and Space Chemistry, 2020, 4 (3), pp.379-390. ⟨10.1021/acsearthspacechem.9b00301⟩
Journal articles hal-02465448v1
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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⟩
Journal articles 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⟩
Journal articles hal-03424265v1
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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
Journal of Physical Chemistry Letters, 2020, 11 (17), pp.6976-6981. ⟨10.1021/acs.jpclett.0c01485⟩
Journal articles hal-02989601v1
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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
ACS Catalysis, 2020, 10 (6), pp.3838-3843. ⟨10.1021/acscatal.9b05163⟩
Journal articles hal-02917707v1
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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⟩
Journal articles hal-02917736v1
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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⟩
Journal articles hal-03120168v1
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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⟩
Journal articles hal-02998070v1
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Atomistic modeling of electrocatalysis: Are we there yet?

Nawras Abidi , Kang Rui Garrick Lim , Zhi Wei Seh , Stephan Steinmann
WIREs Computational Molecular Science, 2020, ⟨10.1002/wcms.1499⟩
Journal articles hal-02989542v1
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Two-sites are better than one: revisiting the OER mechanism on CoOOH by DFT with electrode polarization

Curutchet Antton , Pauline Colinet , Carine Michel , Stephan N. Steinmann , Tangui Le Bahers
Physical Chemistry Chemical Physics, 2020, ⟨10.1039/D0CP00281J⟩
Journal articles hal-02519600v1
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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⟩
Journal articles hal-02125531v1

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⟩
Journal articles hal-02989608v1
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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, ⟨10.1021/acs.jpcc.9b09863⟩
Journal articles hal-02359361v1
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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
Journal of Physical Chemistry C, 2019, ⟨10.1021/acs.jpcc.9b03045⟩
Journal articles hal-02125523v1
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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⟩
Journal articles hal-02359246v1
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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
Catalysis Today, 2019, 319, pp.191-196. ⟨10.1016/j.cattod.2018.08.002⟩
Journal articles 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⟩
Journal articles hal-02077898v1
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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, ⟨10.1039/C9NH00100J⟩
Journal articles 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⟩
Journal articles 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
Journal of Physical Chemistry C, 2018, 122 (27), pp.15456 - 15463. ⟨10.1021/acs.jpcc.8b04108⟩
Journal articles hal-01889525v1

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⟩
Journal articles hal-01817186v1

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
ACS Catalysis, 2018, 8 (3), pp.1662 - 1671. ⟨10.1021/acscatal.7b03752⟩
Journal articles hal-01889506v1

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

Xiaobo Li , Sigismund Melissen , Tangui Le Bahers , Philippe Sautet , Anthony Masters
Chemistry of Materials, 2018, 30 (13), pp.4253 - 4262. ⟨10.1021/acs.chemmater.8b00740⟩
Journal articles 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⟩
Journal articles hal-02077899v1

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
Journal of Chemical Theory and Computation, 2018, 14 (6), pp.3238 - 3251. ⟨10.1021/acs.jctc.7b01177⟩
Journal articles 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⟩
Journal articles 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⟩
Journal articles hal-01531570v1

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
The Journal of Chemical Physics, 2017, 147 (5), pp.054106. ⟨10.1063/1.4985890⟩
Journal articles hal-01644325v1
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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⟩
Journal articles 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
Journal of Physical Chemistry C, 2017, 121 (39), pp.21510 - 21519. ⟨10.1021/acs.jpcc.7b07340⟩
Journal articles hal-01641026v1

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
Journal of Computational Chemistry, 2017, 38 (24), pp.2127-2129. ⟨10.1002/jcc.24861⟩
Journal articles 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
ACS Catalysis, 2016, 2016 (6), pp.4894−4906. ⟨10.1021/acscatal.6b00289⟩
Journal articles hal-01343876v1

C2H2 -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⟩
Journal articles hal-01644330v1

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⟩
Journal articles hal-01644327v1

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
Polyhedron, 2016, 108, pp.163 - 168. ⟨10.1016/j.poly.2015.11.024⟩
Journal articles 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⟩
Journal articles hal-01531568v1

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⟩
Journal articles hal-01641051v1

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⟩
Journal articles hal-01343872v1

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
Journal articles hal-01644338v1

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⟩
Journal articles hal-01195609v1

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⟩
Journal articles hal-01230745v1

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⟩
Journal articles hal-01241527v1

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⟩
Journal articles hal-01684596v1

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⟩
Journal articles hal-01230740v1

Multi-level Modelling of Gold Nanoparticles in Various Environments

Carine Clavaguera , Rika Tandiana , Cécile Sicard-Roselli , Dominik Domin , Stephan N. Steinmann
APATCC-10, Feb 2023, Quy Nhon, Vietnam
Conference papers 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
Conference papers 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
Conference papers hal-04265062v1

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
Conference papers hal-04253381v1

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
ISE 74th Annual meeting, Sep 2023, Lyon, France
Conference papers hal-04253391v1

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
Conference papers hal-03844468v1

Lessons Learned from Atomistic Simulations of Electrocatalysts

Stephan N. Steinmann
Frontiers in chemistry, Jul 2022, Mülheim an der Ruhr, Germany
Conference papers hal-03844463v1

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
Conference papers hal-03700987v1

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
Conference papers hal-03857062v1

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
Conference papers 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
Conference papers 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
Conference papers hal-03701106v1

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
Conference papers 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
Conference papers 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
Conference papers 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
Conference papers 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
Conference papers 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
Conference papers hal-03701096v1

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
Conference papers hal-03700785v1

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
Conference papers hal-03700562v1

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
Conference papers 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
Conference papers hal-02078738v1

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
Conference papers 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
Conference papers hal-03700502v1

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
Conference papers hal-02359348v1

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
Conference papers hal-02359337v1

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
Conference papers hal-03700806v1

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
Conference papers 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
Conference papers hal-02359384v1

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
Conference papers hal-03700495v1

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
Conference papers hal-03700821v1

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
Conference papers hal-02077759v1

Development and implementation of ALMO in CP2K for metallic systems

Ruben Staub , Stephan N. Steinmann
CP2K Workshop, Feb 2018, Lyon, France
Conference papers hal-02077958v1

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
Conference papers hal-02077757v1

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
International Conference on Advanced Materials and Processes for Environment, Energy and Health, Oct 2018, Montréal, Canada
Conference papers hal-02074839v1

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
Conference papers hal-02077758v1

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
Conference papers hal-02074845v1

Development and implementation of ALMO in CP2K for metallic systems

Ruben Staub , Stephan N. Steinmann
SCF18, Jul 2018, Montpellier, France
Conference papers hal-02077957v1

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
Conference papers 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
Conference papers 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
Conference papers hal-02077762v1

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
Conference papers hal-02077878v1

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
Conference papers hal-02083061v1

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
Conference papers hal-02077877v1

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
Conference papers hal-02077755v1

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
Conference papers hal-02077764v1

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
Conference papers hal-02083404v1

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
Conference papers hal-02077763v1

Mechanistic Study of the Electro-Carboxylation of Alkenes

Stephan N. Steinmann , Carine Michel , Philippe Sautet
ACS Spring Meeting, Mar 2016, San Diego, United States
Conference papers hal-02077756v1

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
Conference papers hal-02083408v1

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
Conference papers hal-02053071v1

Modelling heterogeneous electrocatalytic CO2 valorization

Stephan N. Steinmann , Carine Michel , Philippe Sautet
ACS Spring Meeting, Apr 2015, Denver, United States
Conference papers hal-02077768v1

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
Conference papers hal-02077767v1

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
Conference papers hal-02077765v1

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

Mohammed Bin Jassar , Carine Michel , Sara Abada , Theodorus de Bruin , Sylvain Tant
17th International Congress of Quantum Chemistry, Jun 2023, Bratislava, Slovakia. 2023
Conference poster hal-04253390v1

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.
Conference poster 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
Conference poster hal-03700973v1

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
Conference poster hal-03700963v1

Adsorption of lubricant additives by molecular modeling

Sarah Blanck , Sophie Loehlé , Stephan N. Steinmann , Carine Michel
MATHIAS, Oct 2019, Paris, France
Conference poster 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
Conference poster 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
Conference poster 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
Conference poster 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
Conference poster 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
Conference poster 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
Conference poster 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
Conference poster hal-02077880v1