Pascal Raybaud

发表

Molecular Modeling and High-Throughput Experimentation (HTE): Meeting the Challenges of Catalysts, Chemicals and Materials Design

Pascal Raybaud, Herve Toulhoat, P. Raybaud, 2006 .

Competitive Deposition of C and O Species on Cobalt Surface in Fischer–Tropsch Synthesis Conditions: A Plausible Origin of Deactivation

Pascal Raybaud, P. Raybaud, Manuel Corral Valero, 2015 .

Shape and Edge Sites Modifications of MoS2 Catalytic Nanoparticles Induced by Working Conditions: A Theoretical Study

Georg Kresse, Herve Toulhoat, Pascal Raybaud, 2002 .

Effects of PH2O, PH2S, PH2 on the surface properties of anatase–TiO2 and γ-Al2O3: a DFT study

Herve Toulhoat, Pascal Raybaud, P. Raybaud, 2004 .

Nucleation ofPdn(n=1–5)clusters and wetting of Pd particles onγ−Al2O3surfaces: A density functional theory study

Philippe Sautet, Pascal Raybaud, P. Sautet, 2007 .

Dft Studies of Fluid-Minerals Interactions At the Molecular Level: Examples and Perspectives

Herve Toulhoat, Pascal Raybaud, Mathieu Digne, 2005 .

Microkinetic interpretation of HDS/HYDO selectivity of the transformation of a model FCC gasoline over transition metal sulfides

Pascal Raybaud, A. Daudin, P. Raybaud, 2008 .

Transition metals to sulfur binding energies relationship to catalytic activities in HDS: back to Sabatier with first principle calculations

Georg Kresse, Jürgen Hafner, Herve Toulhoat, 1999 .

Influence of the hydroxylation of gamma-Al2O3 surfaces on the stability and diffusion of single Pd atoms: a DFT study.

Philippe Sautet, Pascal Raybaud, P. Sautet, 2006, The journal of physical chemistry. B.

Brønsted acidity of amorphous silica–alumina: The molecular rules of proton transfer

Céline Chizallet, Pascal Raybaud, Mathieu Digne, 2011 .

A rational interpretation of improved catalytic performances of additive-impregnated dried CoMo hydrotreating catalysts: a combined theoretical and experimental study

Christophe Geantet, Karin Marchand, Pascal Raybaud, 2013 .

Effects of zeolite pore sizes on the mechanism and selectivity of xylene disproportionation—a DFT study

Thomas Demuth, Sylvie Lacombe, Hervé Toulhoat, 2004 .

A density functional theory comparison of anatase (TiO2)- and γ-Al2O3-supported MoS2 catalysts

Herve Toulhoat, Pascal Raybaud, P. Raybaud, 2005 .

Structure, energetics, and electronic properties of the surface of a promoted MoS2 catalyst : An ab initio local density functional study

Georg Kresse, Herve Toulhoat, Pascal Raybaud, 2000 .

Ab initio density functional studies of transition-metal sulphides: I. Crystal structure and cohesive properties

Georg Kresse, Jürgen Hafner, Hervé Toulhoat, 1997 .

Density functional theory simulations of complex catalytic materials in reactive environments: beyond the ideal surface at low coverage

Céline Chizallet, Pascal Raybaud, C. Chizallet, 2014 .

Stability of Carbon on Cobalt Surfaces in Fischer–Tropsch Reaction Conditions: A DFT Study

Pascal Raybaud, P. Raybaud, Manuel Corral Valero, 2014 .

A DFT study of the origin of the HDS/HydO selectivity on Co(Ni)MoS active phases

Bernard Silvi, Pascal Raybaud, A. Daudin, 2008 .

Hydroxyl Groups on γ-Alumina Surfaces: A DFT Study

Philippe Sautet, Hervé Toulhoat, Pascal Raybaud, 2002 .

Understanding the role of aluminum-based activators in single site iron catalysts for ethylene oligomerization

Helene Olivier-Bourbigou, Hervé Toulhoat, Pascal Raybaud, 2014 .

Understanding and predicting improved sulfide catalysts: Insights from first principles modeling

Pascal Raybaud, P. Raybaud, 2007 .

Hydrodeoxygenation pathways catalyzed by MoS2 and NiMoS active phases: A DFT study

R. Lemeur, Pascal Raybaud, R. Lemeur, 2011 .

Effects of morphology on surface hydroxyl concentration: a DFT comparison of anatase–TiO2 and γ-alumina catalytic supports

Herve Toulhoat, Pascal Raybaud, Mathieu Digne, 2004 .

Theoretical Unraveling of Selective 1-Butene Oligomerization Catalyzed by Iron−Bis(arylimino)pyridine

Carlo Adamo, Pascal Raybaud, C. Adamo, 2009 .

Edge wetting effects of γ-Al2O3 and anatase-TiO2 supports by MoS2 and CoMoS active phases: A DFT study

Hervé Toulhoat, Pascal Raybaud, D. Costa, 2007 .

Origin of the Enhanced Visible-Light Absorption in N-Doped Bulk Anatase TiO2 from First-Principles Calculations

Philippe Sautet, Moussab Harb, Pascal Raybaud, 2011 .

Cobalt Catalyzed Fischer–Tropsch Synthesis: Perspectives Opened by First Principles Calculations

Pascal Raybaud, P. Raybaud, Manuel Corral Valero, 2012, Catalysis Letters.

Atomic Description of the Interface between Silica and Alumina in Aluminosilicates through Dynamic Nuclear Polarization Surface-Enhanced NMR Spectroscopy and First-Principles Calculations

Céline Chizallet, Jeroen A. van Bokhoven, Lyndon Emsley, 2015, Journal of the American Chemical Society.

Interplay between molecular adsorption and metal–support interaction for small supported metal clusters: CO and C2H4 adsorption on Pd4/γ-Al2O3

Philippe Sautet, Pascal Raybaud, P. Sautet, 2007 .

Competitive adsorption of nitrogen and sulphur compounds on a multisite model of NiMoS catalyst: A theoretical study

Pascal Raybaud, P. Raybaud, Guillaume Izzet, 2016 .

Use of DFT to achieve a rational understanding of acid–basic properties of γ-alumina surfaces

Philippe Sautet, Hervé Toulhoat, Pascal Raybaud, 2004 .

Dealumination mechanisms of zeolites and extra-framework aluminum confinement

Céline Chizallet, Joachim Sauer, Pascal Raybaud, 2016 .

Modulation of catalyst particle structure upon support hydroxylation: Ab initio insights into Pd13 and Pt13/γ-Al2O3

Céline Chizallet, Philippe Sautet, Herve Toulhoat, 2010 .

H2‐Induced Reconstruction of Supported Pt Clusters: Metal–Support Interaction versus Surface Hydride

Céline Chizallet, Philippe Sautet, Pascal Raybaud, 2011 .

Monitoring morphology and hydrogen coverage of nanometric Pt/γ-Al2 O3 particles by in situ HERFD-XANES and quantum simulations.

Olivier Proux, Jean-Louis Hazemann, Pascal Raybaud, 2014, Angewandte Chemie.

Pseudo-bridging silanols as versatile Brønsted acid sites of amorphous aluminosilicate surfaces.

Céline Chizallet, Pascal Raybaud, C. Chizallet, 2009, Angewandte Chemie.