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List of works by Pascal Raybaud

A DFT Chemical Descriptor to Predict the Selectivity in α-Olefins in the Catalytic Metallacyclic Oligomerization Reaction of Ethylene According to the (Hemi)labile Ligand Coordinating to Titanium

scholarly article by Theodorus de Bruin et al published 13 October 2008 in Organometallics

A DFT Study of CoMoS and NiMoS Catalysts: from Nano-Crystallite Morphology to Selective Hydrodesulfurization

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

A QSPR Investigation of Thermal Stability of [Al(CH3)O]n Oligomers in Methylaluminoxane Solution: The Identification of a Geometry-Based Descriptor

A Rational Comparison of the Optimal Promoter Edge Decoration of HDT NiMoS vs CoMoS Catalysts

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

Ab Initio Study of the H2–H2S/MoS2 Gas–Solid Interface: The Nature of the Catalytically Active Sites

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

Ab initiodensity functional studies of transition-metal sulphides: II. Electronic structure

Ab Initio Simulation of the Acid Sites at the External Surface of Zeolite Beta

article published in 2017

Acidity of Amorphous Silicaâ Alumina: From Coordination Promotion of Lewis Sites to Proton Transfer

scientific article published on 01 January 2010

Adsorption of NO on Pd-Exchanged Mordenite: Ab Initio DFT Modeling

Adsorption of Thiophene on the Catalytically Active Surface of MoS2: An Ab Initio Local-Density-Functional Study

scientific article published in Physical Review Letters

Aging of Co(Ni)MoP/Al2O3 catalysts in working state

An Atomistic Description of the γ-Alumina/Water Interface Revealed by Ab Initio Molecular Dynamics

Anionic or Cationic S-Doping in Bulk Anatase TiO2: Insights on Optical Absorption from First Principles Calculations

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

scientific article published on 5 August 2015

Atomic Scale Insights on Chlorinated γ-Alumina Surfaces

scientific article published on 23 July 2008

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

CO adsorption on amorphous silica–alumina: electrostatic or Brønsted acidity probe?

scientific article published on 19 March 2012

Catalytic Reforming: Methodology and Process Development for a Constant Optimisation and Performance Enhancement

article

Challenges on molecular aspects of dealumination and desilication of zeolites

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

scholarly article by Manuel Corral Valero & Pascal Raybaud published 8 November 2012 in Catalysis Letters

Comment on "Electronic properties and charge transfer phenomena in Pt nanoparticles on γ-Al2O3: size, shape, support, and adsorbate effects" by F. Behafarid et al., Phys. Chem. Chem. Phys., 2012, 14, 11766-11779.

scientific article published on 9 November 2012

Comment on “Examination of Spinel and Nonspinel Structural Models for γ-Al2O3by DFT and Rietveld Refinement Simulations”

scientific article published on 01 October 2006

Compensation effect and volcano curve in toluene hydrogenation catalyzed by transition metal sulfides

scientific article published on 27 April 2010

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

scholarly article by Manuel Corral Valero & Pascal Raybaud published 3 October 2015 in Journal of Physical Chemistry C

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

Corrigendum to “International Society for Terrain-Vehicle Systems, The Soehne–Hata–Jurecka Award and the Bekker–Reece–Radforth Award” [J. Terramech. 48 (2010) 1–2]

scholarly article published in Journal of Terramechanics

DFT Study of the Interaction of a single Palladium Atom with $\gamma $-Alumina Surfaces: the Role of Hydroxylation

Dealumination mechanisms of zeolites and extra-framework aluminum confinement

scholarly article by Marius-Christian Silaghi et al published July 2016 in Journal of Catalysis

Deep HDS of FCC gasoline over alumina supported CoMoS catalyst: Inhibiting effects of carbon monoxide and water

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

Deoxygenation mechanisms on Ni-promoted MoS2 bulk catalysts: A combined experimental and theoretical study

Dual Effect of H2S on Volcano Curves in Hydrotreating Sulfide Catalysis

Effect of Indium Doping of γ-Alumina on the Stabilization of PtSn Alloyed Clusters Prepared by Surface Organostannic Chemistry

Effect of confinement on the selectivity of hydrocracking

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

Enthalpy–Entropy Compensation Effect in Hydrogen Storage Materials: Striking Example of Alkali Silanides MSiH3 (M = K, Rb, Cs)

Evaluating acid and metallic site proximity in Pt/γ-Al<sub>2</sub>O<sub>3</sub>–Cl bifunctional catalysts through an atomic scale geometrical model

scientific article published in 2022

Evidence for the Iron(III) Oxidation State in Bis(imino)pyridine Catalysts. A Density Functional Theory Study

article

First principles surface thermodynamics of industrial supported catalysts in working conditions.

scientific article published on 24 January 2008

Free-energy profiles along reduction pathways of MoS2 M-edge and S-edge by dihydrogen: A first-principles study

From γ-alumina to supported platinum nanoclusters in reforming conditions: 10years of DFT modeling and beyond

article published in 2013

Growth of boehmite particles in the presence of xylitol: morphology oriented by the nest effect of hydrogen bonding

scientific article published on 22 October 2009

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

article published in 2010

Hemilabile Ligand Induced Selectivity: a DFT Study on Ethylene Trimerization Catalyzed by Titanium Complexes

scholarly article by Theodorus J. M. de Bruin et al published August 2003 in Organometallics

Highly Active Nonpromoted Hydrotreating Catalysts through the Controlled Growth of a Supported Hexagonal WS2 Phase

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

Hydrogenation properties of KSi and NaSi Zintl phases

scientific article published on 01 October 2012

Hydroxyl Groups on γ-Alumina Surfaces: A DFT Study

Impact of CO on the transformation of a model FCC gasoline over CoMoS/Al2O3 catalysts: A combined kinetic and DFT approach

Improved promoter effect in NiWS catalysts through a molecular approach and an optimized Ni edge decoration

In SilicoPrediction of Catalytic Oligomerization Degrees

Influence of the Hydroxylation of γ-Al2O3Surfaces on the Stability and Diffusion of Single Pd Atoms: A DFT Study

scientific article published on 01 February 2006

Insights into the Geometry, Stability and Vibrational Properties of OH Groups on γ-Al2O3, TiO2-Anatase and MgO from DFT Calculations

Iron bis(arylimino)pyridine precursors activated to catalyze ethylene oligomerization as studied by DFT and QSAR approaches

Kinetic interpretation of catalytic activity patterns based on theoretical chemical descriptors

Magnifying the Morphology Change Induced by a Nickel Promoter in Tungsten(IV) Sulfide Industrial Hydrocracking Catalyst: A HAADF-STEM and DFT Study

scholarly article by Maria Girleanu et al published 29 April 2014 in ChemCatChem

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

Mixed sites and promoter segregation: A DFT study of the manifestation of Le Chatelier's principle for the Co(Ni)MoS active phase in reaction conditions

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

Monitoring Morphology and Hydrogen Coverage of Nanometric Pt/γ-Al2O3Particles by In Situ HERFD-XANES and Quantum Simulations

scientific article published on 23 July 2014

Morphology and Surface Properties of Boehmite (γ-AlOOH): A Density Functional Theory Study

New insights into parameters controlling the selectivity in hydrocracking reactions

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

scholarly article in Physical Review B, vol. 75 no. 4, January 2007

Optimal promoter edge decoration of CoMoS catalysts: A combined theoretical and experimental study

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

scholarly article by Moussab Harb et al published 13 September 2011 in Journal of Physical Chemistry C

Periodic trends in hydrodesulfurization: in support of the Sabatier principle

Periodic trends in the selective hydrogenation of styrene over silica supported metal catalysts

Platinum Nanoclusters Stabilized on γ-Alumina by Chlorine Used As a Capping Surface Ligand: A Density Functional Theory Study

Potassium Silanide (KSiH3): A Reversible Hydrogen Storage Material

scientific article published on 27 September 2011

Predictive approach for the design of improved HDT catalysts: γ-Alumina supported (Ni, Co) promoted Mo1−xWxS2 active phases

Promoter Sensitive Shapes of Co(Ni)MoS Nanocatalysts in Sulfo-Reductive Conditions

Pseudo-Bridging Silanols as Versatile Brønsted Acid Sites of Amorphous Aluminosilicate Surfaces

scientific article published on 01 January 2009

Quantitative Two-Dimensional (2D) Morphology–Selectivity Relationship of CoMoS Nanolayers: A Combined High-Resolution High-Angle Annular Dark Field Scanning Transmission Electron Microscopy (HR HAADF-STEM) and Density Functional Theory (DFT) Study

article

Quantum chemical and vibrational investigation of sodium exchanged γ-alumina surfaces

scientific article published on 07 March 2007

Regioselectivity of Al–O Bond Hydrolysis during Zeolites Dealumination Unified by Brønsted–Evans–Polanyi Relationship

article published in 2014

Revisiting carbenium chemistry on amorphous silica-alumina: Unraveling their milder acidity as compared to zeolites

article published in 2015

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

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

scholarly article by Manuel Corral Valero & Pascal Raybaud published 23 September 2014 in Journal of Physical Chemistry C

Structural and electronic properties of the MoS2(101̄0) edge-surface

Structural, energetic, and electronic trends in low-dimensional late-transition-metal systems

scholarly article in Physical Review B, vol. 79 no. 19, May 2009

Structure and Stability of Aluminum Hydroxides: A Theoretical Study

scholarly article by Mathieu Digne et al published May 2002 in Journal of Physical Chemistry

Structure, Energetics, and Electronic Properties of the Surface of a Promoted MoS2 Catalyst: An ab Initio Local Density Functional Study

THERMIDOR: A new model for combined simulation of operations and optimization of catalysts in residues hydroprocessing units

Temperature-programed reduction of unpromoted MoS2-based hydrodesulfurization catalysts: Experiments and kinetic modeling from first principles

Temperature-programmed reduction of unpromoted MoS2-based hydrodesulfurization catalysts: First-principles kinetic Monte Carlo simulations and comparison with experiments

The Origin of the C7-Hydroconversion Selectivities on Y, β, ZSM-22, ZSM-23, and EU-1 Zeolites

The role of the extra-framework cations in the adsorption of CO(2) on faujasite Y.

scientific article published on 24 September 2010

Theoretical Study of the Dehydration Process of Boehmite to γ-Alumina

article published in 2001

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

Thermodynamic Properties of Trialkali (Li, Na, K) Hexa-alanates: A Combined DFT and Experimental Study

Thermodynamic Stability of Buta-1,3-diene and But-1-ene on Pd(111) and (100) Surfaces under H2 Pressure: A DFT Study

Topological Analysis of the Interactions between Organic Molecules and Co(Ni)MoS Catalytic Active Phases

scientific article published on 01 March 2009

Transition metals to sulfur binding energies relationship to catalytic activities in HDS: back to Sabatier with first principle calculations1This work has been undertaken within the “GdR Dynamique Moléculaire Quantique Appliquée à la Catalyse”

Tuning the Magnetic Properties of MoS2 Single Nanolayers by 3d Metals Edge Doping

Tuning the Metal-Support Interaction by Structural Recognition of Cobalt-Based Catalyst Precursors

scientific article published on 23 April 2015

Tuning the properties of visible-light-responsive tantalum (oxy)nitride photocatalysts by non-stoichiometric compositions: a first-principles viewpoint

scientific article

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

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

scholarly article by Zoubeyr Boudene et al published August 2014 in Journal of Catalysis

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