Stephan N. Steinmann

Identifiants chercheurs

IdHAL :

stephan-n-steinmann

ORCID :

0000-0002-2777-356X

IdRef :

230822487

ResearcherID :

http://www.researcherid.com/rid/P-1508-2016

Présentation

Publications

Article dans une revue (104)

Ru/TiO2 catalysts for selective formation of ring hydrogenation or ring-opening products from biomass-derived 5-hydroxymethylfurfural Preeti Kashyap,Marcin Jędrzejczyk,Mingjun Gu,Stephan Steinmann,David Kubičkaet al. Green Chemistry, 2026, ⟨10.1039/D5GC06439B⟩ Article dans une revue hal-05571267v1
Unraveling the Effects of Fe Incorporation on High-Performance Water-Splitting Photoanodes Kanokwan Klahan,Gilles Patriarche,Stephan N. Steinmann,Laureline Treps,Gilles Pécastaingset al. Journal of the American Chemical Society, 2026, 148 (5), pp.5508-5519. ⟨10.1021/jacs.5c19704⟩ Article dans une revue hal-05508002v1
Oxygen evolution reaction on IrO&lt;sub&gt;2&lt;/sub&gt;(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
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 Liaoet al. Chemistry of Materials, 2025, 37 (19), pp.7939-7951. ⟨10.1021/acs.chemmater.5c01722⟩ Article dans une revue hal-05340431v1
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
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 Mürtzet al. ACS Applied Materials & Interfaces, 2025, 17 (2), pp.4087-4097. ⟨10.1021/acsami.4c14134⟩ Article dans une revue hal-05208100v1
Cerium occurs as cerium-phosphate clusters around bioapatite nanocrystals in deep-sea sediments Alain Manceau,Anne-Claire Gaillot,Jianlin Liao,Yan Li,Olivier Mathonet al. Communications Earth & Environment, 2025, 6 (1), pp.466. ⟨10.1038/s43247-025-02439-2⟩ Article dans une revue hal-05170120v1
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
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
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
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 Niehauset al. Journal of Chemical Theory and Computation, 2025, 21 (10), pp.5267-5278. ⟨10.1021/acs.jctc.5c00379⟩ Article dans une revue hal-05208103v1
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
π-Expansion as gateway to viologen-based pimers Geoffrey Groslambert,Vivien Andrieux,Malo Duquesnoy,Raphaël Rullan,Lhoussain Khrouzet al. Chemical Science, 2025, 16 (21), pp.9320-9325. ⟨10.1039/D5SC01361E⟩ Article dans une revue hal-05208123v1
Stereoselective synthesis of heterocyclic tetraphenylethylene analogues with configuration-dependent solid-state luminescence Mathilde Seinfeld,Jean Rouillon,Raphael Rullan,Erwann Jeanneau,Stephan N. Steinmannet al. Chemical Science, 2025, 16 (23), pp.10523-10531. ⟨10.1039/D4SC08333D⟩ Article dans une revue hal-05208127v1
DFT2FEFFIT: a density-functional-theory-based structural toolkit to analyze EXAFS spectra Alain Manceau,Romain Brossier,Olivier Mathon,Kirill A Lomachenko,Marius Reteganet al. Journal of Applied Crystallography, 2024, 57 (4), pp.1229 - 1234. ⟨10.1107/s1600576724005454⟩ Article dans une revue hal-04704288v1
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 Khrouzet al. Chemistry - A European Journal, 2024, 30 (3), pp.e202302714. ⟨10.1002/chem.202302714⟩ Article dans une revue hal-04309138v2
Revealing the Incorporation of Cerium in Fluorapatite Alain Manceau,Olivier Mathon,Kirill A Lomachenko,Mauro Rovezzi,Kristina O Kvashninaet al. ACS Earth and Space Chemistry, 2024, 8 (1), pp.119-128. ⟨10.1021/acsearthspacechem.3c00274⟩ Article dans une revue hal-04494166v1
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
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 Small, 2024, ⟨10.1002/smll.202311548⟩ Article dans une revue hal-04704309v1
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 Tantet al. Advanced Functional Materials, 2024, 34 (30), pp.2313188. ⟨10.1002/adfm.202313188⟩ Article dans une revue hal-04693636v1
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
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
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 Tantet al. Journal of Physical Chemistry C, 2024, 128 (8), pp.3269-3280. ⟨10.1021/acs.jpcc.3c08176⟩ Article dans une revue hal-04493912v1
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
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
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
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 Wuet al. Journal of Organic Chemistry, 2023, 88 (15), pp.10403-10411. ⟨10.1021/acs.joc.2c02441⟩ Article dans une revue hal-04177921v1
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
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
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 Tantet al. ACS Applied Energy Materials, 2023, 6 (13), pp.6934-6945. ⟨10.1021/acsaem.3c00372⟩ Article dans une revue hal-04172957v1
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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. Steinmannet al. Journal of Physical Chemistry C, 2021, 125 (19), pp.10370-10377. ⟨10.1021/acs.jpcc.1c01746⟩ Article dans une revue hal-03271982v1
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. Steinmannet al. ACS Catalysis, 2021, 11 (2), pp.893-899. ⟨10.1021/acscatal.0c04279⟩ Article dans une revue hal-03254845v1
Transferable Gaussian Attractive Potentials for Organic/Oxide Interfaces Jérôme Rey,Sarah Blanck,Paul Clabaut,Sophie Loehlé,Stephan N. Steinmannet al. Journal of Physical Chemistry B, 2021, 125 (38), pp.10843-10853. ⟨10.1021/acs.jpcb.1c05156⟩ Article dans une revue hal-03424499v1
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
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
(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
DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces Carles Martí,Sarah Blanck,Ruben Staub,Sophie Loehlé,Carine Michelet al. Journal of Chemical Information and Modeling, 2021, 61 (7), pp.3386-3396. ⟨10.1021/acs.jcim.1c00256⟩ Article dans une revue hal-03377107v1
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
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
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
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-Marquezet al. Journal of The Electrochemical Society, 2020, 167 (13), pp.134511. ⟨10.1149/1945-7111/abb8b5⟩ Article dans une revue hal-02989635v1
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 Huet al. Journal of the American Chemical Society, 2020, 142 (20), pp.9439-9446. ⟨10.1021/jacs.0c02639⟩ Article dans une revue hal-02917730v1
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
Strong Affinity of Triazolium-Appended Dipyrromethenes (TADs) for BF4− Charles Guérin,Zhan Zhang,Ludivine Jean-Gérard,Stephan N. Steinmann,Carine Michelet al. Molecules, 2020, 25 (19), pp.4555. ⟨10.3390/molecules25194555⟩ Article dans une revue hal-03372936v1
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
The mode of incorporation of As(-I) and Se(-I) in natural pyrite revisited Alain Manceau,Margarita Merkulova,Olivier Mathon,Pieter Glatzel,Magdalena Murdzeket al. ACS Earth and Space Chemistry, 2020, 4 (3), pp.379-390. ⟨10.1021/acsearthspacechem.9b00301⟩ Article dans une revue hal-02465448v1
Demystifying the Atomistic Origin of the Electric Field Effect on Methane Oxidation Christopher Panaritis,Yasmine M Hajar,Laureline Treps,Carine Michel,Elena A Baranovaet al. Journal of Physical Chemistry Letters, 2020, 11 (17), pp.6976-6981. ⟨10.1021/acs.jpclett.0c01485⟩ Article dans une revue hal-02989601v1
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. Steinmannet al. ACS Catalysis, 2020, 10 (6), pp.3838-3843. ⟨10.1021/acscatal.9b05163⟩ Article dans une revue hal-02917707v1
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
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
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
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
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
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
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
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
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. Steinmannet al. Journal of Physical Chemistry C, 2019, 123 (19), pp.12382-12389. ⟨10.1021/acs.jpcc.9b03045⟩ Article dans une revue hal-02125523v1
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
C6 Diacids from homocitric acid lactone using relay heterogeneous catalysis in water Indira Thapa,Spyridon Ntais,Roxanne Clément,Elena Baranova,Qingyi Guet al. Catalysis Today, 2019, 319, pp.191-196. ⟨10.1016/j.cattod.2018.08.002⟩ Article dans une revue hal-01889479v1
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
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
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
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 Curullaet 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 Masterset al. Chemistry of Materials, 2018, 30 (13), pp.4253 - 4262. ⟨10.1021/acs.chemmater.8b00740⟩ Article dans une revue hal-01889570v1
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 Curullaet al. ACS Catalysis, 2018, 8 (3), pp.1662 - 1671. ⟨10.1021/acscatal.7b03752⟩ Article dans une revue hal-01889506v1
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 Iannuzziet 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
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
Group Additivity for Aqueous Phase Thermochemical Properties of Alcohols on Pt(111) Geun Ho Gu,Benjamin Schweitzer,Carine Michel,Stephan N. Steinmann,Philippe Sautetet 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 Stamatakiset 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 Moraiset al. Journal of Computational Chemistry, 2017, 38 (24), pp.2127-2129. ⟨10.1002/jcc.24861⟩ Article dans une revue hal-01561684v1
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. Wooet 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
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 Michelet 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

Communication dans un congrès (63)

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
Using grand-canonical DFT to investigate electrochemical reactions on semiconductor surfaces. Tangui Le Bahers,Stephan N. Steinmann,Pascal Raybaud,Curutchet Antton,Muhammad Akif Ramzanet 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
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
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
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 Micheet 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. Steinmannet 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
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 Tantet 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
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
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
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
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. Steinmannet al. International Conference on Advanced Materials and Processes for Environment, Energy and Health, Oct 2018, Montréal, Canada Communication dans un congrès hal-02074839v1
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 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
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
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
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
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
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

Poster de conférence (15)

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 Tantet 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
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

Brevet (1)

Matériau catalytique à base d’un élément du groupe VIB et d’un élément du groupe IVB pour la production d’hydrogène par électrolyse de l’eau Audrey Bonduelle,Obadia Mona,Quentin Cacciuttolo,Stephan N. Steinmann,Nawras Abidiet al. France, N° de brevet: FR3133544. 2023 Brevet hal-04859777v1

HDR (1)

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

Cours (1)

Computational heterogeneous electrocatalysis: How does it work and which questions can be answered at which cost? Stephan N. Steinmann Doctoral. Webinar, France. 2024 Cours hal-04792921v1

Logiciel (3)

DFT2FEFFIT Romain Brossier,Stephan N. Steinmann,Alain Manceau 2024, ⟨swh:1:dir:70bd39ccdc2c15a8767c25b0f0a5d965c8d52319;origin=https://gitlab.esrf.fr/scientific-software/dft2feffit.git;visit=swh:1:snp:2e6339a79d4aa642712e4c70850ba9d8cc0d0278;anchor=swh:1:rev:55901dcf9c4dcbc2fc4824c5643b476d5c5eb228⟩ Logiciel hal-04860153v1
SolvHybrid Paul Clabaut,Carles Martí,Carine Michel,Stephan N. Steinmann 2024, ⟨swh:1:dir:12015e9a91aaa101edb79af6ec5edf1163c1eed3;origin=https://gitlab.com/lch_interfaces/solvhybrid.git;visit=swh:1:snp:541050a38da713589c8f83037c237a557aedcec6;anchor=swh:1:rev:6ae389bbcc8551d5cd6ad38e7969f36ea93d8b43⟩ Logiciel hal-04860144v1
DockOnSurf Carles Martí,Sarah Blanck,Ruben Staub,Carine Michel,Stephan N. Steinmann 2024, ⟨swh:1:dir:383421839039b1b203bec2cf270723beafc4677b;origin=https://gitlab.com/lch_interfaces/dockonsurf.git;visit=swh:1:snp:0f6f98cd07b44b2481d6b94caddea40e5bea1408;anchor=swh:1:rev:07fb966039c7b9c297db788b6628228ab45ae60d⟩ Logiciel hal-04860145v1