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Computational Chemist


Journal articles65 documents

  • Stephan Steinmann, Carine Michel. How to Gain Atomistic Insights on Reactions at the Water/Solid Interface?. ACS Catalysis, American Chemical Society, 2022, 12 (11), pp.6294-6301. ⟨10.1021/acscatal.2c00594⟩. ⟨hal-03758025⟩
  • Alain Manceau, Stephan N Steinmann. Density Functional Theory Modeling of the Oxidation Mechanism of Co(II) by Birnessite. ACS Earth and Space Chemistry, ACS, 2022, 6 (8), pp.2063-2075. ⟨10.1021/acsearthspacechem.2c00122⟩. ⟨hal-03757749⟩
  • Jérôme Rey, Paul Clabaut, Romain Réocreux, Stephan Steinmann, Carine Michel. Mechanistic Investigation and Free Energies of the Reactive Adsorption of Ethanol at the Alumina/Water Interface. Journal of Physical Chemistry C, American Chemical Society, 2022, 126 (17), pp.7446-7455. ⟨10.1021/acs.jpcc.2c00998⟩. ⟨hal-03758029⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • Christian O Blanco, Joshua Sims, Daniel L Nascimento, Alexandre y 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⟩
  • 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⟩
  • 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⟩
  • Alexandre y Goudreault, Daniel M Walden, Daniel L Nascimento, Adrian G Botti, Stephan N. 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⟩
  • Christopher Panaritis, Yasmine M Hajar, Laureline Treps, Carine Michel, Elena A 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⟩
  • Rui Shang, Stephan N. 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⟩
  • 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⟩
  • Sarah Blanck, Sophie Loehle, Stephan N. 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⟩
  • 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⟩
  • Yuan Fang, Song-Yuan Ding, Meng Zhang, Stephan N. 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⟩
  • 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⟩
  • 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⟩
  • Christopher Panaritis, Carine Michel, Martin Couillard, Elena Baranova, Stephan N. 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⟩
  • 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⟩
  • 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, Benjamin Schweitzer, Andreas W. Götz, Carine Michel, Stephan N. 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⟩
  • 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⟩
  • Nawras Abidi, Audrey Bonduelle-Skrzypczak, Stephan N. 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⟩
  • Ruben Staub, Stephan N. 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⟩
  • 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⟩
  • Curutchet Antton, Pauline Colinet, Carine Michel, Stephan N. 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⟩
  • Benjamin Schweitzer, Stephan N. 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⟩
  • Kiran Mathew, V. S. Chaitanya Kolluru, Srinidhi Mula, Stephan N. Steinmann, Richard G 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⟩
  • 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⟩
  • Yasmine M Hajar, Laureline Treps, Carine Michel, Elena Baranova, Stephan N. 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⟩
  • Albertus D Handoko, Stephan N. 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⟩
  • Stephan N. 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⟩
  • 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⟩
  • Rik V Mom, Sigismund Melissen, Philippe Sautet, Joost J.W.M. Frenken, Stephan N. 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⟩
  • Romain Réocreux, Carine Michel, Paul Fleurat-Lessard, Philippe Sautet, Stephan N. 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⟩
  • Evans Monyoncho, Stephan N. 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 N. 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⟩
  • Stephan N. Steinmann, Rodrigo Ferreira de Morais, Andreas W. 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⟩
  • Ruben Staub, Marcella Iannuzzi, Rustam Khaliullin, Stephan N. 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⟩
  • Emanuele Vignola, Stephan N. 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⟩
  • Maykon Lemes, Hilarie Stein, Bulat Gabidullin, Stephan N. 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⟩
  • 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, 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⟩
  • 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, 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⟩
  • Stephan N. 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⟩
  • 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⟩
  • Stephan N. 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⟩
  • 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⟩
  • 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 N. 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⟩
  • 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⟩
  • Sarah Gautier, Stephan N. 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⟩
  • 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 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⟩
  • 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⟩

Conference papers43 documents

  • Nawras Abidi, Audrey Bonduelle-Skrzypczak, Stephan N. Steinmann. Is doping an efficient strategy to activate the basal plane of 2H-MoS2 for the Hydrogen Evolution Reaction?. ACS Spring Meeting, Mar 2022, San Diego, United States. ⟨hal-03700987⟩
  • Nawras Abidi, Audrey Bonduelle-Skrzypczak, Stephan N. Steinmann. Revising the active sites on MoS2 in aqueous solution via grand-canonical DFT: The role of water dissociation. JTMS - Journées "Théorie, Modélisation et Simulation", Dec 2021, Rennes, France. ⟨hal-03701106⟩
  • Nawras Abidi, Audrey Bonduelle-Skrzypczak, Stephan N. Steinmann. Revising the active sites on MoS2 in aqueous solution via grand-canonical DFT: The role of water dissociation. LilleSolvate, Nov 2021, Lille, France. ⟨hal-03701103⟩
  • Nawras Abidi, Stephan N. Steinmann, Zhi Wei Seh, Kang Rui Garrick Lim. Atomistic modeling of electrocatalysis : Are we there yet?. ACS Spring Meeting, Apr 2021, Chicago, United States. ⟨hal-03701096⟩
  • Nawras Abidi, Audrey Bonduelle-Skrzypczak, Stephan N. Steinmann. Revisiting the active sites on MoS2 in aqueous solution via grand-canonical DFT: The role of water dissociation. ISE Topical Meeting: Energy and water: electrochemistry in securing the sustainable society development, Apr 2021, Mikulov, Czech Republic. ⟨hal-03701003⟩
  • Nawras Abidi, Audrey Bonduelle-Skrzypczak, Stephan N. Steinmann. Revisiting HER on MoS2: The impact of water and the electrochemical potential. Rencontre de chimie physique, Sep 2021, Sète, France. ⟨hal-03700991⟩
  • Nawras Abidi, Audrey Bonduelle-Skrzypczak, Stephan N. Steinmann. Revisiting the active sites on MoS2 in aqueous solution via grand-canonical DFT: The role of water dissociation. ACS Spring Meeting, Apr 2021, Chicago, United States. ⟨hal-03701093⟩
  • Paul Clabaut, Carine Michel, Stephan N. Steinmann. Investigating solvation at metal/water interfaces: the SolvHybrid tool fueled by the GAL forcefield. Journées Théorie, Modélisation et Simulations, Nov 2020, Paris, France. ⟨hal-03700562⟩
  • Sarah Blanck, Sophie Loehlé, Stephan N. Steinmann, Carine Michel. Molecular adsorption on metal oxides: an in silico design of lubricants. STLE 2020 Tribology Frontiers, Nov 2020, Cleveland, United States. ⟨hal-03700785⟩
  • Paul Clabaut, Carine Michel, Stephan N. Steinmann. Investigating solvation at metal/water interfaces: the SolvHybrid tool fueled by the GAL forcefield. GdR solvate meeting, Nov 2020, Lille, France. ⟨hal-03700535⟩
  • Sarah Blanck, Sophie Loehlé, Stephan N. Steinmann, Carine Michel. Wettability@Al2O3: Adsorption of lubricant additives by molecular modeling. European Colloid and Interface Society, Sep 2019, Louvain, Belgium. ⟨hal-03700806⟩
  • 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⟩
  • Sarah Blanck, Stephan N. Steinmann, Sophie Loehlé, Carine Michel. Wettability@Al2O3: Adsorption of lubricant additives by molecular modeling. Leeds-Lyon symposium on tribology, Sep 2019, Ecully, France. ⟨hal-03700821⟩
  • Ruben Staub, Stephan N. Steinmann. Anisotropically corrected Solid-Angle based Nearest-Neighbor algorithm: parameter-free coordination numbers for interfaces. Journées Théorie, Modélisation et Simulations, Jun 2019, Paris, France. ⟨hal-03700495⟩
  • 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. Anisotropically corrected solid-angle based nearest-neighbor algorithm: parameter-free coordination numbers for interfaces. Current Trends in Theoretical Chemistry VIII, Sep 2019, Kraków, Poland. ⟨hal-03700502⟩
  • Sarah Blanck, Sophie Loehlé, Stephan N. Steinmann, Carine Michel. Wettability@Al2O3: Adsorption of lubricant additives by molecular modeling. Journées Théorie, Modélisation et Simulation, Jun 2019, Paris, France. ⟨hal-03700856⟩
  • 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, 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⟩
  • 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⟩
  • 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⟩
  • Ruben Staub, Stephan N. Steinmann. Development and implementation of ALMO in CP2K for metallic systems. SCF18, Jul 2018, Montpellier, France. ⟨hal-02077957⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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. 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. 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⟩
  • 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⟩
  • 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⟩
  • 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, 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. Modelling the HCOOH/CO2 Electrochemical Couple: When Details Are Key. ACS Spring Meeting, Apr 2015, Denver, United States. ⟨hal-02077767⟩
  • 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 heterogeneous electrocatalytic CO2 valorization. ACS Spring Meeting, Apr 2015, Denver, United States. ⟨hal-02077768⟩

Poster communications11 documents

  • Nawras Abidi, Audrey Bonduelle-Skrzypczak, Stephan N. Steinmann. Is doping an efficient strategy to activate the basal plane of 2H-MoS2 for the Hydrogen Evolution Reaction ?. ISE Topical Meeting: Theory and Computation in Electrochemistry: Seeking Synergies in Methods, Materials and Systems, May 2022, Aachen, Germany. ⟨hal-03700973⟩
  • Nawras Abidi, Audrey Bonduelle-Skrzypczak, Stephan N. Steinmann. Is doping an efficient strategy to activate the basal plane of 2H-MoS2 for the Hydrogen Evolution Reaction?. International Conference on Theoretical Aspects of Catalysis, Jun 2022, Lyon, France. ⟨hal-03700967⟩
  • Nawras Abidi, Audrey Bonduelle-Skrzypczak, Stephan N. Steinmann. The impact of water and the electrochemical potential. International Conference on Theoretical Aspects of Catalysis, Jun 2021, Lyon, France. 2021. ⟨hal-03700963⟩
  • Sarah Blanck, Sophie Loehlé, Stephan N. Steinmann, Carine Michel. Adsorption of lubricant additives by molecular modeling. MATHIAS, Oct 2019, Paris, France. ⟨hal-03700796⟩
  • Paul Clabaut, Carine Michel, Stephan N. Steinmann. Developing an efficient approach for the computation of solvation free energy at the metal/liquid interface. Congress of the International Society for Theoretical Chemical Physics, Jul 2019, Tromsø, Norway. ⟨hal-03700600⟩
  • 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⟩
  • 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⟩
  • 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⟩