Number of documents

58

Computational Chemist


Journal articles27 documents

  • 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〉
  • 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⟩
  • 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, 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⟩
  • 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〉
  • 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, 2018, 〈10.1016/j.cattod.2018.08.002〉. 〈hal-01889479〉
  • 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〉
  • 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〉
  • 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), 〈10.1063/1.4985890〉. 〈hal-01644325〉
  • 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⟩
  • Pei Wang, Stephan N. Steinmann, Gang Fu, Carine Michel, Sautet Philippe. 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⟩
  • Stephan N. Steinmann, Sigismund Teunis Alexander George Melissen, Tangui Le Bahers, Sautet Philippe. Challenges in Calculating the bandgap of Triazine-Based Carbon Nitride Structures. Journal of Materials Chemistry. A, Royal Society of Chemistry, 2017, ⟨10.1039/C6TA08939A⟩. ⟨hal-01531570⟩
  • 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, 〈http://onlinelibrary.wiley.com/doi/10.1002/jcc.24861/full〉. 〈10.1002/jcc.24861〉. 〈hal-01561684〉
  • Sigismund Teunis Alexander George Melissen, Stephan N. Steinmann, Tangui Le Bahers, Sautet Philippe. DFT Perspective on the Thermochemistry of Carbon Nitride Synthesis. Journal of Physical Chemistry C, American Chemical Society, 2016, 〈10.1021/acs.jpcc.6b06335〉. 〈hal-01531568〉
  • 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〉
  • 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, 〈10.1016/j.jcat.2016.01.008〉. 〈hal-01343872〉
  • 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. 〈https://www.lactualitechimique.org/Calculs-et-chimie-verte-vers-de-meilleures-simulations-pour-de-meilleurs-catalyseurs〉. 〈hal-01644338〉
  • 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〉
  • 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〉
  • 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 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), 〈10.1039/C5CP04534G〉. 〈hal-01230745〉
  • 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), 〈10.1039/C5CP00946D〉. 〈hal-01230740〉
  • 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), 〈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〉

Conference papers25 documents

  • 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. 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, 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, 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. SCF18, Jul 2018, Montpellier, France. 〈hal-02077957〉
  • 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〉
  • 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, 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, 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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. 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〉
  • 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〉
  • 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. 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〉
  • Stephan N. Steinmann, Carine Michel, Philippe Sautet. Modelling heterogeneous electrocatalytic CO2 valorization. ACS Spring Meeting, Apr 2015, Denver, United States. 〈hal-02077768〉

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〉
  • 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〉
  • 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. 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〉