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Computational Chemist


Journal articles62 documents

  • Ruben Staub, Stephan N. Steinmann. Efficient recursive least squares solver for rank-deficient matrices. Applied Mathematics and Computation, Elsevier, 2021, 399, pp.125996. ⟨10.1016/j.amc.2021.125996⟩. ⟨hal-03254881⟩
  • Sarah Blanck, Carles Martì, Sophie Loehlé, Stephan N. Steinmann, Carine Michel. (Dis)Similarities of adsorption of diverse functional groups over alumina and hematite depending on the surface state. Journal of Chemical Physics, American Institute of Physics, 2021, 154 (8), pp.084701. ⟨10.1063/5.0038412⟩. ⟨hal-03254858⟩
  • Carles Martí, Sarah Blanck, Ruben Staub, Sophie Loehlé, Carine Michel, et al.. DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces. Journal of Chemical Information and Modeling, American Chemical Society, 2021, 61 (7), pp.3386-3396. ⟨10.1021/acs.jcim.1c00256⟩. ⟨hal-03377107⟩
  • Jérôme Rey, Sarah Blanck, Paul Clabaut, Sophie Loehlé, Stephan N. Steinmann, et al.. Transferable Gaussian Attractive Potentials for Organic/Oxide Interfaces. Journal of Physical Chemistry B, American Chemical Society, 2021, 125 (38), pp.10843-10853. ⟨10.1021/acs.jpcb.1c05156⟩. ⟨hal-03424499⟩
  • Stephan N. Steinmann, Zhi Wei Seh. Understanding electrified interfaces. Nature Reviews Materials, Nature Publishing Group, 2021, 6 (4), pp.289-291. ⟨10.1038/s41578-021-00303-1⟩. ⟨hal-03424274⟩
  • Sigismund Melissen, Tangui Le Bahers, Philippe Sautet, Stephan Steinmann. What does graphitic carbon nitride really look like?. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2021, 23 (4), pp.2853-2859. ⟨10.1039/D0CP06063A⟩. ⟨hal-03175977⟩
  • Alain Manceau, Stephan Steinmann. Nature of High- and Low-Affinity Metal Surface Sites on Birnessite Nanosheets. ACS Earth and Space Chemistry, ACS, 2021, 5 (1), pp.66-76. ⟨10.1021/acsearthspacechem.0c00278⟩. ⟨hal-03144115⟩
  • Nawras Abidi, Audrey Bonduelle-Skrzypczak, Stephan N. Steinmann. How Stable Are 2H-MoS 2 Edges under Hydrogen Evolution Reaction Conditions?. Journal of Physical Chemistry C, American Chemical Society, 2021, 125 (31), pp.17058-17067. ⟨10.1021/acs.jpcc.1c04492⟩. ⟨hal-03424489⟩
  • Christian Blanco, Joshua Sims, Daniel Nascimento, Alexandre Goudreault, Stephan N. Steinmann, et al.. The Impact of Water on Ru-Catalyzed Olefin Metathesis: Potent Deactivating Effects Even at Low Water Concentrations. ACS Catalysis, American Chemical Society, 2021, 11 (2), pp.893-899. ⟨10.1021/acscatal.0c04279⟩. ⟨hal-03254845⟩
  • Kamila Kaźmierczak, Paul Clabaut, Ruben Staub, N. Perret, Stephan N. Steinmann, et al.. Designing Active Sites for Structure-Sensitive Reactions via the Generalized Coordination Number: Application to Alcohol Dehydrogenation. Journal of Physical Chemistry C, American Chemical Society, 2021, 125 (19), pp.10370-10377. ⟨10.1021/acs.jpcc.1c01746⟩. ⟨hal-03271982⟩
  • Christopher Panaritis, Yasmine Hajar, Laureline Treps, Carine Michel, Elena Baranova, et al.. Demystifying the Atomistic Origin of the Electric Field Effect on Methane Oxidation. Journal of Physical Chemistry Letters, American Chemical Society, 2020, 11 (17), pp.6976-6981. ⟨10.1021/acs.jpclett.0c01485⟩. ⟨hal-02989601⟩
  • Amit Sahu, Stephan Steinmann, Pascal Raybaud. Size-Dependent Structural, Energetic, and Spectroscopic Properties of MoS 3 Polymorphs. Crystal Growth & Design, American Chemical Society, 2020, 20 (12), pp.7750-7760. ⟨10.1021/acs.cgd.0c00981⟩. ⟨hal-03120168⟩
  • Paul Clabaut, Benjamin Schweitzer, Andreas Götz, Carine Michel, Stephan Steinmann. Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations. Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16 (10), pp.6539-6549. ⟨10.1021/acs.jctc.0c00632⟩. ⟨hal-02998070⟩
  • Nawras Abidi, Audrey Bonduelle-Skrzypczak, Stephan Steinmann. Revisiting the Active Sites at the MoS 2 /H 2 O Interface via Grand-Canonical DFT: The Role of Water Dissociation. ACS Applied Materials & Interfaces, Washington, D.C. : American Chemical Society, 2020, 12 (28), pp.31401-31410. ⟨10.1021/acsami.0c06489⟩. ⟨hal-02917736⟩
  • Yuan Fang, Song-Yuan Ding, Meng Zhang, Stephan Steinmann, Ren Hu, et al.. Revisiting the Atomistic Structures at the Interface of Au(111) Electrode–Sulfuric Acid Solution. Journal of the American Chemical Society, American Chemical Society, 2020, 142 (20), pp.9439-9446. ⟨10.1021/jacs.0c02639⟩. ⟨hal-02917730⟩
  • Charles Guérin, Zhan Zhang, Ludivine Jean-Gérard, Stephan N. Steinmann, Carine Michel, et al.. Strong Affinity of Triazolium-Appended Dipyrromethenes (TADs) for BF4−. Molecules, MDPI, 2020, 25 (19), pp.4555. ⟨10.3390/molecules25194555⟩. ⟨hal-03372936⟩
  • Paul Clabaut, Paul Fleurat-Lessard, Carine Michel, Stephan N. Steinmann. Ten Facets, One Force Field: The GAL19 Force Field for Water–Noble Metal Interfaces. Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16 (7), pp.4565-4578. ⟨10.1021/acs.jctc.0c00091⟩. ⟨hal-03424265⟩
  • K. Beliaeva, M. Elsheref, D. Walden, F. Dappozze, A. Nieto-Marquez, et al.. Towards Understanding Lignin Electrolysis: Electro-Oxidation of a β -O-4 Linkage Model on PtRu Electrodes. Journal of The Electrochemical Society, Electrochemical Society, 2020, 167 (13), pp.134511. ⟨10.1149/1945-7111/abb8b5⟩. ⟨hal-02989635⟩
  • Ruben Staub, Stephan Steinmann. Parameter-free coordination numbers for solutions and interfaces. Journal of Chemical Physics, American Institute of Physics, 2020, 152 (2), pp.024124. ⟨10.1063/1.5135696⟩. ⟨hal-02917716⟩
  • Nawras Abidi, Kang Rui Garrick Lim, Zhi Wei Seh, Stephan Steinmann. Atomistic modeling of electrocatalysis: Are we there yet?. WIREs Computational Molecular Science, 2020, ⟨10.1002/wcms.1499⟩. ⟨hal-02989542⟩
  • Paul Clabaut, Ruben Staub, Joachim Galiana, Elise Antonetti, Stephan N. Steinmann, et al.. Water Adlayers on Noble Metal Surfaces: Insights from Energy Decomposition Analysis. Journal of Chemical Physics, American Institute of Physics, 2020, 153 (5), pp.054703. ⟨10.1063/5.0013040⟩. ⟨hal-02989572⟩
  • Curutchet Antton, Pauline Colinet, Carine Michel, Stephan Steinmann, Tangui Le Bahers. Two-sites are better than one: revisiting the OER mechanism on CoOOH by DFT with electrode polarization. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020, ⟨10.1039/D0CP00281J⟩. ⟨hal-02519600⟩
  • Rui Shang, Stephan Steinmann, Bo-Qing Xu, Philippe Sautet. Mononuclear Fe in N-doped carbon: computational elucidation of active sites for electrochemical oxygen reduction and oxygen evolution reactions. Catalysis Science & Technology, Royal Society of Chemistry, 2020, 10 (4), pp.1006-1014. ⟨10.1039/c9cy01935a⟩. ⟨hal-02917724⟩
  • Alain Manceau, Margarita Merkulova, Olivier Mathon, Pieter Glatzel, Magdalena Murdzek, et al.. The Mode of Incorporation of As(-I) and Se(-I) in Natural Pyrite Revisited. ACS Earth and Space Chemistry, ACS, 2020, 4 (3), pp.379-390. ⟨10.1021/acsearthspacechem.9b00301⟩. ⟨hal-03144119⟩
  • Alain Manceau, Margarita Merkulova, Olivier Mathon, Pieter Glatzel, Magdalena Murdzek, et al.. The mode of incorporation of As(-I) and Se(-I) in natural pyrite revisited. ACS Earth and Space Chemistry, ACS, In press, 4 (3), pp.379-390. ⟨10.1021/acsearthspacechem.9b00301⟩. ⟨hal-02465448⟩
  • Sarah Blanck, Sophie Loehle, Stephan Steinmann, Carine Michel. Adhesion of lubricant on aluminium through adsorption of additive head-groups on γ-alumina: A DFT study. Tribology International, Elsevier, 2020, 145, pp.106140. ⟨10.1016/j.triboint.2019.106140⟩. ⟨hal-02917727⟩
  • Christopher Panaritis, Carine Michel, Martin Couillard, Elena Baranova, Stephan Steinmann. Elucidating the role of electrochemical polarization on the selectivity of the CO2 hydrogenation reaction over Ru. Electrochimica Acta, Elsevier, 2020, 350, pp.136405. ⟨10.1016/j.electacta.2020.136405⟩. ⟨hal-02917734⟩
  • Alexandre Goudreault, Daniel Walden, Daniel Nascimento, Adrian Botti, Stephan Steinmann, et al.. Hydroxide-Induced Degradation of Olefin Metathesis Catalysts: A Challenge for Metathesis in Alkaline Media. ACS Catalysis, American Chemical Society, 2020, 10 (6), pp.3838-3843. ⟨10.1021/acscatal.9b05163⟩. ⟨hal-02917707⟩
  • Kiran Mathew, V. S. Chaitanya Kolluru, Srinidhi Mula, Stephan Steinmann, Richard Hennig. Implicit self-consistent electrolyte model in plane-wave density-functional theory. Journal of Chemical Physics, American Institute of Physics, 2019, 151 (23), pp.234101. ⟨10.1063/1.5132354⟩. ⟨hal-02917714⟩
  • Stephan Steinmann, Zi-Yang Wei, Philippe Sautet. Theory and experiments join forces to characterize the electrocatalytic interface. Proceedings of the National Academy of Sciences of the United States of America , National Academy of Sciences, 2019, 116 (16), pp.7611-7613. ⟨10.1073/pnas.1903412116⟩. ⟨hal-02125531⟩
  • Indira Thapa, Spyridon Ntais, Roxanne Clément, Elena Baranova, Qingyi Gu, et al.. C6 Diacids from homocitric acid lactone using relay heterogeneous catalysis in water. Catalysis Today, Elsevier, 2019, 319, pp.191-196. ⟨10.1016/j.cattod.2018.08.002⟩. ⟨hal-01889479⟩
  • Albertus Handoko, Stephan Steinmann, Zhi Wei Seh. Theory-guided materials design: two-dimensional MXenes in electro- and photocatalysis. Nanoscale Horizons, Royal Society of Chemistry, 2019, ⟨10.1039/C9NH00100J⟩. ⟨hal-02125540⟩
  • Romain Réocreux, Carine Michel, Paul Fleurat-Lessard, Philippe Sautet, Stephan Steinmann. Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface. Journal of Physical Chemistry C, American Chemical Society, 2019, ⟨10.1021/acs.jpcc.9b09863⟩. ⟨hal-02359361⟩
  • Benjamin Schweitzer, Stephan Steinmann, Carine Michel. Can microsolvation effects be estimated from vacuum computations? A case-study of alcohol decomposition at the H 2 O/Pt(111) interface. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, 21 (10), pp.5368-5377. ⟨10.1039/C8CP06331A⟩. ⟨hal-02077898⟩
  • Rik Mom, Sigismund Melissen, Philippe Sautet, Joost Frenken, Stephan Steinmann, et al.. The Pressure Gap for Thiols: Methanethiol Self-Assembly on Au(111) from Vacuum to 1 bar. Journal of Physical Chemistry C, American Chemical Society, 2019, ⟨10.1021/acs.jpcc.9b03045⟩. ⟨hal-02125523⟩
  • Albertus Handoko, Stephan N. Steinmann, Fengxia Wei, Zhi Wei Seh. Correction: Theory-guided materials design: two-dimensional MXenes in electro- and photocatalysis. Nanoscale Horizons, Royal Society of Chemistry, 2019, 4 (4), pp.1014-1014. ⟨10.1039/c9nh90019e⟩. ⟨hal-02989608⟩
  • Yasmine Hajar, Laureline Treps, Carine Michel, Elena Baranova, Stephan Steinmann. Theoretical insight into the origin of the electrochemical promotion of ethylene oxidation on ruthenium oxide. Catalysis Science & Technology, Royal Society of Chemistry, 2019, 9 (21), pp.5915-5926. ⟨10.1039/C9CY01421G⟩. ⟨hal-02359246⟩
  • Maykon Lemes, Hilarie Stein, Bulat Gabidullin, Stephan Steinmann, Muralee Murugesu. Tetrazine-Based Ligand Transformation Driving Metal–Metal Bond and Mixed-Valence Hg I /Hg II. ACS Omega, ACS Publications, 2018, 3 (8), pp.10273 - 10277. ⟨10.1021/acsomega.8b01861⟩. ⟨hal-01896100⟩
  • Emanuele Vignola, Stephan Steinmann, Katell Le Mapihan, Bart Vandegehuchte, Daniel Curulla, et al.. Acetylene Adsorption on Pd–Ag Alloys: Evidence for Limited Island Formation and Strong Reverse Segregation from Monte Carlo Simulations. Journal of Physical Chemistry C, American Chemical Society, 2018, 122 (27), pp.15456 - 15463. ⟨10.1021/acs.jpcc.8b04108⟩. ⟨hal-01889525⟩
  • Evans Monyoncho, Stephan Steinmann, Philippe Sautet, Elena Baranova, Carine Michel. Computational screening for selective catalysts: Cleaving the C C bond during ethanol electro-oxidation reaction. Electrochimica Acta, Elsevier, 2018, 274, pp.274 - 278. ⟨10.1016/j.electacta.2018.04.102⟩. ⟨hal-01817186⟩
  • Emanuele Vignola, Stephan Steinmann, Ahmad Al Farra, Bart Vandegehuchte, Daniel Curulla, et al.. Evaluating the Risk of C–C Bond Formation during Selective Hydrogenation of Acetylene on Palladium. ACS Catalysis, American Chemical Society, 2018, 8 (3), pp.1662 - 1671. ⟨10.1021/acscatal.7b03752⟩. ⟨hal-01889506⟩
  • Xiaobo Li, Sigismund Melissen, Tangui Le Bahers, Philippe Sautet, Anthony Masters, et al.. Shining Light on Carbon Nitrides: Leveraging Temperature To Understand Optical Gap Variations. Chemistry of Materials, American Chemical Society, 2018, 30 (13), pp.4253 - 4262. ⟨10.1021/acs.chemmater.8b00740⟩. ⟨hal-01889570⟩
  • Ruben Staub, Marcella Iannuzzi, Rustam Khaliullin, Stephan Steinmann. Energy Decomposition Analysis for Metal Surface–Adsorbate Interactions by Block Localized Wave Functions. Journal of Chemical Theory and Computation, American Chemical Society, 2018, 15 (1), pp.265-275. ⟨10.1021/acs.jctc.8b00957⟩. ⟨hal-02077899⟩
  • Stephan Steinmann, Rodrigo Ferreira de Morais, Andreas Götz, Paul Fleurat-Lessard, Marcella Iannuzzi, et al.. Force Field for Water over Pt(111): Development, Assessment, and Comparison. Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (6), pp.3238 - 3251. ⟨10.1021/acs.jctc.7b01177⟩. ⟨hal-01817174⟩
  • Pei Wang, Stephan N. Steinmann, Gang Fu, Carine Michel, Philippe Sautet. Key role of anionic doping for H2 production from formic acid on Pd(111). ACS Catalysis, American Chemical Society, 2017, 7 (3), pp.1955--1959. ⟨10.1021/acscatal.6b03544⟩. ⟨hal-01641024⟩
  • Geun Ho Gu, Benjamin Schweitzer, Carine Michel, Stephan N. Steinmann, Philippe Sautet, et al.. Group Additivity for Aqueous Phase Thermochemical Properties of Alcohols on Pt(111). Journal of Physical Chemistry C, American Chemical Society, 2017, 121 (39), pp.21510 - 21519. ⟨10.1021/acs.jpcc.7b07340⟩. ⟨hal-01641026⟩
  • Stephan N. Steinmann, Sigismund Teunis Alexander George Melissen, Tangui Le Bahers, Philippe Sautet. Challenges in Calculating the bandgap of Triazine-Based Carbon Nitride Structures. Journal of Materials Chemistry A, Royal Society of Chemistry, 2017, 5, pp.5115-5122. ⟨10.1039/C6TA08939A⟩. ⟨hal-01531570⟩
  • Emanuele Vignola, Stephan N. Steinmann, Bart D. Vandegehuchte, Daniel Curulla, Michail Stamatakis, et al.. A machine learning approach to graph-theoretical cluster expansions of the energy of adsorbate layers. Journal of Chemical Physics, American Institute of Physics, 2017, 147 (5), pp.054106. ⟨10.1063/1.4985890⟩. ⟨hal-01644325⟩
  • Stephan N. Steinmann, Paul Fleurat-Lessard, Andreas W. Götz, Carine Michel, Rodrigo Ferreira de Morais, et al.. Molecular mechanics models for the image charge, a comment on “including image charge effects in the molecular dynamics simulations of molecules on metal surfaces”. Journal of Computational Chemistry, Wiley, 2017, 38 (24), pp.2127-2129. ⟨10.1002/jcc.24861⟩. ⟨hal-01561684⟩
  • Stephan Steinmann, Carine Michel. Calculs et chimie verte Vers de meilleures simulations pour de meilleurs catalyseurs. L'Actualité Chimique, Société chimique de France, 2016, pp.35-40. ⟨hal-01644338⟩
  • Stephan Steinmann, Philippe Sautet, Carine Michel. Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (46), pp.31850 - 31861. ⟨10.1039/c6cp04094b⟩. ⟨hal-01641051⟩
  • Emanuele Vignola, Stephan N. Steinmann, Bart D. Vandegehuchte, Daniel Curulla, Philippe Sautet. C2H2 -Induced Surface Restructuring of Pd–Ag Catalysts: Insights from Theoretical Modeling. Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (46), pp.26320 - 26327. ⟨10.1021/acs.jpcc.6b08524⟩. ⟨hal-01644330⟩
  • Stephan Steinmann, Philippe Sautet. Assessing a First-Principles Model of an Electrochemical Interface by Comparison with Experiment. Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (10), pp.5619 - 5623. ⟨10.1021/acs.jpcc.6b01938⟩. ⟨hal-01644327⟩
  • Evans A. Monyoncho, Stephan N. Steinmann, Carine Michel, Elena A. Baranova, Tom K. Woo, et al.. 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?. ACS Catalysis, American Chemical Society, 2016, 2016 (6), pp.4894−4906. ⟨10.1021/acscatal.6b00289⟩. ⟨hal-01343876⟩
  • Sigismund Teunis Alexander George Melissen, Stephan N. Steinmann, Tangui Le Bahers, Philippe Sautet. DFT Perspective on the Thermochemistry of Carbon Nitride Synthesis. Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (43), pp.24542-24550. ⟨10.1021/acs.jpcc.6b06335⟩. ⟨hal-01531568⟩
  • Maykon A. Lemes, Amélie Pialat, Stephan N. Steinmann, Ilia Korobkov, Carine Michel, et al.. Study of a novel hepta-coordinated FeIII bimetallic complex with an unusual 1,2,4,5-tetrazine-ring opening. Polyhedron, Elsevier, 2016, 108, pp.163 - 168. ⟨10.1016/j.poly.2015.11.024⟩. ⟨hal-01392927⟩
  • Stephan N. Steinmann, Carine Michel, Renate Schwiedernoch, Mengjia Wu, Philippe Sautet. Electro-carboxylation of butadiene and ethene over Pt and Ni catalysts. Journal of Catalysis, Elsevier, 2016, 343, pp.240-247. ⟨10.1016/j.jcat.2016.01.008⟩. ⟨hal-01343872⟩
  • Sarah Gautier, Stephan Steinmann, Carine Michel, Paul Fleurat-Lessard, Philippe Sautet. Molecular adsorption at Pt(111). How accurate are DFT functionals?. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17 (43), pp.28921-28930. ⟨10.1039/C5CP04534G⟩. ⟨hal-01230745⟩
  • Riccardo Petraglia, Stephan N. Steinmann, Clemence Corminboeuf. A fast charge-Dependent atom-pairwise dispersion correction for DFTB3. International Journal of Quantum Chemistry, Wiley, 2015, 115 (18), pp.1265 - 1272. ⟨10.1002/qua.24887⟩. ⟨hal-01684596⟩
  • Sigismund Melissen, Tangui Le Bahers, Stephan N. Steinmann, Philippe Sautet. Relationship between Carbon Nitride Structure and Exciton Binding Energies: A DFT Perspective. Journal of Physical Chemistry C, American Chemical Society, 2015, 119 (45), pp.25188-25196. ⟨10.1021/acs.jpcc.5b07059⟩. ⟨hal-01241527⟩
  • Stephan N. Steinmann, Carine Michel, Renate Schwiedernoch, Philippe Sautet. Impact of Electrode Potential and Solvent on the Electroreduction of CO2: A Comparison of Theoretical Approaches. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17 (21), pp.13949-13963. ⟨10.1039/C5CP00946D⟩. ⟨hal-01230740⟩
  • Stephan Steinmann, Carine Michel, Renate Schwiedernoch, Jean-Sébastien Filhol, Philippe Sautet. Modeling the HCOOH/CO2 Electrocatalytic Reaction: When Details Are Key. ChemPhysChem, Wiley-VCH Verlag, 2015, pp.2307-2311. ⟨10.1002/cphc.201500187⟩. ⟨hal-01195609⟩

Conference papers28 documents

  • Stephan N. Steinmann. Energy Decomposition Analysis and Solvation Effects in Heterogeneous Catalysis. Spring Meeting of the Swiss Association of Computational Chemistry, Feb 2019, Geneve, Switzerland. ⟨hal-02078738⟩
  • Stephan N. Steinmann. On the gap between physical soundness and computational feasibility for modeling solid/liquid interfaces. 1ères Rencontres Prospectives du Réseau Français de Chimie Théorique, Jun 2019, Nantes, France. ⟨hal-02359337⟩
  • Stephan N. Steinmann. Modelling the Surface State of Metal Surfaces under (Electro-) catalytic Conditions. 2ième colloque du GDR NanOperando, Nov 2019, Amiens, France. ⟨hal-02359384⟩
  • Paul Clabaut, Carine Michel, Stephan N. Steinmann. Solvation of noble metals surfaces in water by a local-suface/water forcefield. GdR solvate, Feb 2019, Lyon, France. ⟨hal-02077889⟩
  • Stephan N. Steinmann. Modelling Reactive Electrified Interfaces: From DFT to Force Fields. 70h Annual Meeting of the International Society of Electrochemistry, Aug 2019, Durban, South Africa. ⟨hal-02359348⟩
  • Ruben Staub, Stephan N. Steinmann. Development and implementation of ALMO in CP2K for metallic systems. CP2K Workshop, Feb 2018, Lyon, France. ⟨hal-02077958⟩
  • Tangui Le Bahers, Curutchet Antton, Angel T. Garcia-Esparza, Sigismund Teunis Alexander George Melissen, Stephan N. Steinmann, et al.. Modelling heterogeneous photocatalysts for water splitting: What can we ask from quantum chemistry?. International Conference on Advanced Materials and Processes for Environment, Energy and Health, Oct 2018, Montréal, Canada. ⟨hal-02074839⟩
  • Stephan N. Steinmann, Carine Michel, Paul Fleurat-Lessard. A Force Field for Water Over Pt(111): Development, Assessment And Comparison. Rencontre scientifique of IFP Energies nouvelles – Slimaia, Mar 2018, Reuil-Malmaison, France. ⟨hal-02077759⟩
  • Stephan N. Steinmann. Modelling Solvation Effects at the Metal/Liquid Interface: Force Field Development and Approximate QM/MM Free Energies. 1ère Rencontre du GdR Solvate, May 2018, Nancy, France. ⟨hal-02077758⟩
  • Tangui Le Bahers, Curutchet Antton, Stephan N. Steinmann, Carine Michel, Angel T. Garcia-Esparza. Modelling heterogeneous photocatalyst for water splitting: What can we ask from quantum chemistry?. Journées des Carburants Solaires 2018, May 2018, Paris, France. ⟨hal-02074845⟩
  • Stephan N. Steinmann, Ruben Staub. Energy Decomposition Analysis for Metal Surface - Adsorbate Interactions by Block Localized Wave Functions. 16ième Rencontre des Chimistes Théoriciens Francophones, Oct 2018, Toulouse, France. ⟨hal-02077757⟩
  • Ruben Staub, Stephan N. Steinmann. Development and implementation of ALMO in CP2K for metallic systems. SCF18, Jul 2018, Montpellier, France. ⟨hal-02077957⟩
  • Stephan N. Steinmann, Tangui Le Bahers. Challenges in calculating the bandgap of triazine-based carbon nitride structures. ACS Spring Meeting, Apr 2017, San Francisco, United States. ⟨hal-02077762⟩
  • Benjamin Schweitzer, Carine Michel, Stephan N. Steinmann. Group additivity for adsorbed polyols at a Pt (111) surface under aqueous conditions. ACS Spring Meeting, Apr 2017, San Francisco, United States. ⟨hal-02077878⟩
  • Benjamin Schweitzer, Stephan N. Steinmann, Carine Michel. Group additivity for biomass derived polyols adbsorbed at a Pt(111) surface under aqueous conditions. International Symposium on Green Chemistry, Mar 2017, La Rochelle, France. ⟨hal-02077877⟩
  • Stephan N. Steinmann, Carine Michel, Philippe Sautet. Modelling Formic Acid Decomposition: What are the Differences Between Electrocatalysis and Promoted Heterogeneous Catalysis?. EuropaCat, Aug 2017, Florence, Italy. ⟨hal-02077760⟩
  • Stephan N. Steinmann, Carine Michel, Philippe Sautet. When modelling bridges electro-catalysis and heterogeneous catalysis: The case of the formic acid decomposition. ACS Spring Meeting, Apr 2017, San Francisco, United States. ⟨hal-02077754⟩
  • Elias Gebremedhn Azene, Stephan N. Steinmann, Carine Michel, Sophie Loehle, Michael Mazarin. Molecular simulation for a better understanding of the clean-up process of soot with detergent molecules. MATHIAS 2017, Oct 2017, Paris, France. ⟨hal-02083061⟩
  • Carine Michel, Stephan N. Steinmann, Philippe Sautet. When modelling bridges electro-catalysis and heterogeneous catalysis: The case of the formic acid decomposition. Japan・France・Spain Joint-Symposium on Theoretical and Computational Science of Complex Systems, Oct 2016, Kyoto, Japan. ⟨hal-02053071⟩
  • Emanuele Vignola, Stephan N. Steinmann, Michail Stamatakis, Philippe Sautet. An Automated Approach for Developing Graph-Theoretical Cluster Expansions of the Total Energy of Adsorbate Layers. 2016 Annual Meeting of the American Institute of Chemical Engineers, Nov 2016, San Francisco, United States. ⟨hal-02083408⟩
  • Stephan N. Steinmann, Carine Michel, Philippe Sautet. Ethanol Electrooxidation on Palladium Revisited using PM-IRRAS and DFT: Why is it difficult to break the C–C bond?. FCCat, May 2016, Frejus, France. ⟨hal-02077763⟩
  • Stephan N. Steinmann, Carine Michel, Philippe Sautet. Mechanistic Study of the Electro-Carboxylation of Alkenes. ACS Spring Meeting, Mar 2016, San Diego, United States. ⟨hal-02077756⟩
  • Emanuele Vignola, Stephan N. Steinmann, Philippe Sautet. C2H2-Induced Pre-Organization of the Pd-Ag Catalyst for Acetylene’s Selective Hydrogenation. A Theoretical Investigation. 16th International Conference on Theoretical Aspects in Catalysis, Jun 2016, Zakopane, Poland. ⟨hal-02083404⟩
  • Stephan N. Steinmann, Carine Michel, Philippe Sautet. Towards Modelling Heterogeneous Electrocatalysis under Realistic Conditions. Materials Challenges for Fuel Cells and Hydrogen Technologies: from Innovation to Industry, Sep 2016, Grenoble, France. ⟨hal-02077755⟩
  • Stephan N. Steinmann, Carine Michel, Philippe Sautet. Ethanol Electrooxidation on Palladium Revisited using PM-IRRAS and DFT: Why is it difficult to break the C–C bond?. ACS Spring Meeting, Mar 2016, San Diego, United States. ⟨hal-02077764⟩
  • Stephan N. Steinmann, Carine Michel, Philippe Sautet. Modelling heterogeneous electrocatalytic CO2 valorization. ACS Spring Meeting, Apr 2015, Denver, United States. ⟨hal-02077768⟩
  • Stephan N. Steinmann, Carine Michel, Philippe Sautet. Modélisation de la réaction électrocatalytique HCOOH/CO2: Quand les détails sont les clés. GECat2015, May 2015, Obernai, France. ⟨hal-02077765⟩
  • Stephan N. Steinmann, Carine Michel, Philippe Sautet. Modelling the HCOOH/CO2 Electrochemical Couple: When Details Are Key. ACS Spring Meeting, Apr 2015, Denver, United States. ⟨hal-02077767⟩

Poster communications6 documents

  • Paul Clabaut, Benjamin Schweitzer, Carine Michel, Stephan N. Steinmann. Developping an efficient approach for the computation of solvation free energy at the metal/liquid interface. Rencontre scientifique of IFP Energies nouvelles – Slimaia, Mar 2018, Reuil-Malmaison, France. ⟨hal-02077895⟩
  • Paul Clabaut, Benjamin Schweitzer, Carine Michel, Stephan N. Steinmann. Developping an efficient approach for the computation of solvation free energy at the metal/liquid interface. 16ième Rencontre des Chimistes Théoriciens Francophones, Oct 2018, Toulouse, France. ⟨hal-02077896⟩
  • Tangui Le Bahers, Curutchet Antton, Stephan N. Steinmann, Ivan Rivalta, Pauline Colinet. Research activities on solar fuels in the laboratoy of Chemistry of ENS Lyon – Group of Theoretical Chemistry. Journée des Carburants Solaires 2017, May 2017, Autran, France. ⟨hal-02073958⟩
  • Benjamin Schweitzer, Stephan N. Steinmann, Carine Michel. Group additivity for adsorbed polyols at a Pt (111) surface under aqueous conditions: DFT precision on a spreadsheet. CatBior, Dec 2017, Lyon, France. ⟨hal-02077879⟩
  • Benjamin Schweitzer, Stephan N. Steinmann, Carine Michel. Simulations of reactivity at complex interfaces: catalytic conversion of biomass derived alcohols at platinum-water interface. 15ième Rencontre des Chimistes Théoriciens Francophones, Jul 2016, Lyon, France. ⟨hal-02077880⟩
  • Benjamin Schweitzer, Stephan N. Steinmann, Carine Michel, Philippe Sautet. Simulations of reactivity at complex interfaces: catalytic conversion of biomass derived alcohols at Pt/H2O interface. ACS Spring Meeting, Mar 2016, San Diego, United States. ⟨hal-02077881⟩