| 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 | 1164 | 2004 |
| 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 | 806 | 2002 |
| 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 | 584 | 2001 |
| A geometrical model of the active phase of hydrotreating catalysts S Kasztelan, H Toulhoat, J Grimblot, JP Bonnelle Applied catalysis 13 (1), 127-159, 1984 | 511 | 1984 |
| 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 | 431 | 2000 |
| 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 | 403 | 2002 |
| 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 | 394 | 2000 |
| 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 | 376 | 2004 |
| 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 | 352 | 2002 |
| 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 | 280 | 2001 |
| 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 | 269 | 2002 |
| 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 | 208 | 2002 |
| Kinetic interpretation of catalytic activity patterns based on theoretical chemical descriptors H Toulhoat, P Raybaud Journal of Catalysis 216 (1-2), 63-72, 2003 | 203 | 2003 |
| 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 | 203 | 1999 |
| 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 | 203 | 1997 |
| Catalysis by transition metal sulphides: From molecular theory to industrial application R Pascal, T Hervé Editions Technip, 2013 | 201* | 2013 |
| Structural and acidic properties of mordenite. An ab initio density-functional study T Demuth, J Hafner, L Benco, H Toulhoat The Journal of Physical Chemistry B 104 (19), 4593-4607, 2000 | 191 | 2000 |
| 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 | 188 | 2003 |
| 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 | 184 | 1997 |
| Asphaltene aggregation in hydrocarbon solutions studied by photon correlation spectroscopy MA Anisimov, IK Yudin, V Nikitin, G Nikolaenko, A Chernoutsan, ... The Journal of Physical Chemistry 99 (23), 9576-9580, 1995 | 183 | 1995 |
