Nombre de documents

25

Computational Chemist


Article dans une revue25 documents

  • 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 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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, 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〉
  • 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 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〉
  • 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〉
  • 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〉
  • 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 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, 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〉
  • 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 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〉
  • 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), 〈10.1021/acs.jpcc.5b07059〉. 〈hal-01241527〉
  • 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〉