Pascal Raybaud
TitleCited byYear
Use of DFT to achieve a rational understanding of acid–basic properties of γ-alumina surfaces
M Digne, P Sautet, P Raybaud, P Euzen, H Toulhoat
Journal of Catalysis 226 (1), 54-68, 2004
6532004
Hydroxyl groups on γ-alumina surfaces: a DFT study
M Digne, P Sautet, P Raybaud, P Euzen, H Toulhoat
Journal of Catalysis 211 (1), 1-5, 2002
5172002
Theoretical study of the dehydration process of boehmite to γ-alumina
X Krokidis, P Raybaud, AE Gobichon, B Rebours, P Euzen, H Toulhoat
The Journal of Physical Chemistry B 105 (22), 5121-5130, 2001
3832001
Ab initio study of the H2–H2S/MoS2 gas–solid interface: The nature of the catalytically active sites
P Raybaud, J Hafner, G Kresse, S Kasztelan, H Toulhoat
Journal of Catalysis 189 (1), 129-146, 2000
3212000
Structure, energetics, and electronic properties of the surface of a promoted MoS2 catalyst: an ab initio local density functional study
P Raybaud, J Hafner, G Kresse, S Kasztelan, H Toulhoat
Journal of Catalysis 190 (1), 128-143, 2000
3142000
Shape and edge sites modifications of MoS2 catalytic nanoparticles induced by working conditions: a theoretical study
H Schweiger, P Raybaud, G Kresse, H Toulhoat
Journal of Catalysis 207 (1), 76-87, 2002
2842002
Effects of morphology on surface hydroxyl concentration: a DFT comparison of anatase–TiO2 and γ-alumina catalytic supports
C Arrouvel, M Digne, M Breysse, H Toulhoat, P Raybaud
Journal of Catalysis 222 (1), 152-166, 2004
2772004
Structure and stability of aluminum hydroxides: a theoretical study
M Digne, P Sautet, P Raybaud, H Toulhoat, E Artacho
The Journal of Physical Chemistry B 106 (20), 5155-5162, 2002
2362002
Morphology and surface properties of boehmite (γ-AlOOH): a density functional theory study
P Raybaud, M Digne, R Iftimie, W Wellens, P Euzen, H Toulhoat
Journal of catalysis 201 (2), 236-246, 2001
2122001
Periodic trends in hydrodesulfurization: in support of the Sabatier principle
RR Chianelli, G Berhault, P Raybaud, S Kasztelan, J Hafner, H Toulhoat
Applied Catalysis A: General 227 (1-2), 83-96, 2002
1882002
Promoter sensitive shapes of Co (Ni) MoS nanocatalysts in sulfo-reductive conditions
H Schweiger, P Raybaud, H Toulhoat
Journal of Catalysis 212 (1), 33-38, 2002
1782002
Ab initio density functional studies of transition-metal sulphides: I. Crystal structure and cohesive properties
P Raybaud, G Kresse, J Hafner, H Toulhoat
Journal of Physics: Condensed Matter 9 (50), 11085, 1997
1651997
Kinetic interpretation of catalytic activity patterns based on theoretical chemical descriptors
H Toulhoat, P Raybaud
Journal of Catalysis 216 (1-2), 63-72, 2003
1582003
Optimal promoter edge decoration of CoMoS catalysts: A combined theoretical and experimental study
AD Gandubert, E Krebs, C Legens, D Costa, D Guillaume, P Raybaud
Catalysis Today 130 (1), 149-159, 2008
1562008
Challenges on molecular aspects of dealumination and desilication of zeolites
MC Silaghi, C Chizallet, P Raybaud
Microporous and Mesoporous Materials 191, 82-96, 2014
1522014
Ab initio density functional studies of transition-metal sulphides: II. Electronic structure
P Raybaud, J Hafner, G Kresse, H Toulhoat
Journal of Physics: Condensed Matter 9 (50), 11107, 1997
1511997
Transition metals to sulfur binding energies relationship to catalytic activities in HDS: back to Sabatier with first principle calculations
H Toulhoat, P Raybaud, S Kasztelan, G Kresse, J Hafner
Catalysis Today 50 (3-4), 629-636, 1999
1501999
Adsorption of unsaturated hydrocarbons on Pd (111) and Pt (111): A DFT study
F Mittendorfer, C Thomazeau, P Raybaud, H Toulhoat
The Journal of Physical Chemistry B 107 (44), 12287-12295, 2003
1482003
Understanding and predicting improved sulfide catalysts: Insights from first principles modeling
P Raybaud
Applied Catalysis A: General 322, 76-91, 2007
1432007
Adsorption of Thiophene on the Catalytically Active Surface of : An Ab Initio Local-Density-Functional Study
P Raybaud, J Hafner, G Kresse, H Toulhoat
Physical review letters 80 (7), 1481, 1998
1381998
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Articles 1–20