Publications by authors named "Pascal Raybaud"

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Operando photocatalytic cell for time-resolved XAS/GC analysis of gas phase CO photoreduction.
Sébastien Roth, Audrey Bonduelle-Skrzypczak, Christèle Legens, Julie Marin, Laurent Barthe, Pascal Raybaud

J Synchrotron Radiat· January 2026

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Pt nanoparticles breathe and reversibly detach from AlO in hydrogen.
Daniele Bonavia, Alberto Ricchebuono, Paolo Lazzarini, Eleonora Vottero, Riccardo Pellegrini, Pascal Raybaud

Nat Commun· October 2025

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Classification and Identification of Facet- and Edge-Specific γ-AlO Surface Sites from H/Al NMR Cross-Signatures and DFT Modeling.
Domenico Gioffrè, Pierre Florian, Thomas Pigeon, Pascal Raybaud, Céline Chizallet

J Am Chem Soc· February 2025

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Meeting the Industrial Challenges of CO Photocatalytic Reduction: Moving From Molybdenum Disulfides to Oxysulfides Based Materials?
Sébastien Roth, Audrey Bonduelle-Skrzypczak, Christèle Legens, Pascal Raybaud

ChemSusChem· January 2025

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Computing Surface Reaction Rates by Adaptive Multilevel Splitting Combined with Machine Learning and Molecular Dynamics.
Thomas Pigeon, Gabriel Stoltz, Manuel Corral-Valero, Ani Anciaux-Sedrakian, Maxime Moreaud, Pascal Raybaud

J Chem Theory Comput· June 2023

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PtO Cl (OH) (H O) Complexes under Oxidative and Reductive Conditions: Impact of the Level of Theory on Thermodynamic Stabilities.
Adrien Hellier, Céline Chizallet, Pascal Raybaud

Chemphyschem· February 2023

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Tailoring the optoelectronic properties and dielectric profiles of few-layer S-doped MoO and O-doped MoS nanosheets: a first-principles study.
Masoud Shahrokhi, Tangui Le Bahers, Pascal Raybaud

Phys Chem Chem Phys· October 2022

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Evaluating acid and metallic site proximity in Pt/γ-AlO-Cl bifunctional catalysts through an atomic scale geometrical model.
Ana T F Batista, Céline Chizallet, Fabrice Diehl, Anne-Lise Taleb, Anne-Sophie Gay, Pascal Raybaud

Nanoscale· June 2022

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Electronic structures of the MoS/TiO (anatase) heterojunction: influence of physical and chemical modifications at the 2D- or 1D-interfaces.
Rémi Favre, Pascal Raybaud, Tangui Le Bahers

Phys Chem Chem Phys· January 2022

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2D MoOS/MoS van der Waals Assembly: A Tunable Heterojunction with Attractive Properties for Photocatalysis.
Masoud Shahrokhi, Pascal Raybaud, Tangui Le Bahers

ACS Appl Mater Interfaces· August 2021

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Dynamic Features of Transition States for β-Scission Reactions of Alkenes over Acid Zeolites Revealed by AIMD Simulations.
Jérôme Rey, Charles Bignaud, Pascal Raybaud, Tomáš Bučko, Céline Chizallet

Angew Chem Int Ed Engl· October 2020

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Atomic Description of the Interface between Silica and Alumina in Aluminosilicates through Dynamic Nuclear Polarization Surface-Enhanced NMR Spectroscopy and First-Principles Calculations.
Maxence Valla, Aaron J Rossini, Maxime Caillot, Céline Chizallet, Pascal Raybaud

J Am Chem Soc· August 2015

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Tuning the metal-support interaction by structural recognition of cobalt-based catalyst precursors.
Kim Larmier, Céline Chizallet, Pascal Raybaud

Angew Chem Int Ed Engl· June 2015

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Monitoring morphology and hydrogen coverage of nanometric Pt/γ-Al2 O3 particles by in situ HERFD-XANES and quantum simulations.
Agnes Gorczyca, Virginie Moizan, Celine Chizallet, Olivier Proux, William Del Net, Pascal Raybaud

Angew Chem Int Ed Engl· November 2014

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Tuning the properties of visible-light-responsive tantalum (oxy)nitride photocatalysts by non-stoichiometric compositions: a first-principles viewpoint.
Moussab Harb, Philippe Sautet, Ela Nurlaela, Pascal Raybaud, Luigi Cavallo

Phys Chem Chem Phys· October 2014

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Hydrogenation properties of KSi and NaSi Zintl phases.
Wan Si Tang, Jean-Noël Chotard, Pascal Raybaud, Raphaël Janot

Phys Chem Chem Phys· October 2012

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CO adsorption on amorphous silica-alumina: electrostatic or Brønsted acidity probe?
Fabien Leydier, Céline Chizallet, Dominique Costa, Pascal Raybaud

Chem Commun (Camb)· April 2012

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Potassium silanide (KSiH3): a reversible hydrogen storage material.
Jean-Noël Chotard, Wan Si Tang, Pascal Raybaud, Raphaël Janot

Chemistry· October 2011

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Acidity of amorphous silica-alumina: from coordination promotion of Lewis sites to proton transfer.
Céline Chizallet, Pascal Raybaud

Chemphyschem· January 2010

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Growth of boehmite particles in the presence of xylitol: morphology oriented by the nest effect of hydrogen bonding.
David Chiche, Céline Chizallet, Olivier Durupthy, Corinne Chanéac, Renaud Revel, Pascal Raybaud

Phys Chem Chem Phys· December 2009

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Pseudo-bridging silanols as versatile Brønsted acid sites of amorphous aluminosilicate surfaces.
Céline Chizallet, Pascal Raybaud

Angew Chem Int Ed Engl· June 2009

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Topological Analysis of the Interactions between Organic Molecules and Co(Ni)MoS Catalytic Active Phases.
Emmanuel Krebs, Bernard Silvi, Pascal Raybaud

J Chem Theory Comput· March 2009

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Atomic scale insights on chlorinated gamma-alumina surfaces.
Mathieu Digne, Pascal Raybaud, Philippe Sautet, Denis Guillaume, Hervé Toulhoat

J Am Chem Soc· August 2008

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Quantum chemical and vibrational investigation of sodium exchanged gamma-alumina surfaces.
Mathieu Digne, Pascal Raybaud, Philippe Sautet, Denis Guillaume, Hervé Toulhoat

Phys Chem Chem Phys· May 2007

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Comment on "Examination of spinel and nonspinel structural models for gamma-Al2O3 by DFT and Rietveld refinement simulations".
Mathieu Digne, Pascal Raybaud, Philippe Sautet, Bernadette Rebours, Hervé Toulhoat

J Phys Chem B· October 2006

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