| 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 | 796 | 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 | 595 | 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 | 436 | 2001 |
| 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 | 362 | 2000 |
| 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 | 352 | 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 | 339 | 2002 |
| 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 | 307 | 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 | 275 | 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 | 232 | 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 | 224 | 2002 |
| Challenges on molecular aspects of dealumination and desilication of zeolites MC Silaghi, C Chizallet, P Raybaud Microporous and Mesoporous Materials 191, 82-96, 2014 | 205 | 2014 |
| 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 | 197 | 2002 |
| 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 | 182 | 2008 |
| 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 | 178 | 1997 |
| Kinetic interpretation of catalytic activity patterns based on theoretical chemical descriptors H Toulhoat, P Raybaud Journal of Catalysis 216 (1-2), 63-72, 2003 | 173 | 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 | 169 | 1999 |
| 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 | 161 | 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 | 159 | 1997 |
| 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 E Krebs, B Silvi, P Raybaud Catalysis today 130 (1), 160-169, 2008 | 151 | 2008 |
| Understanding and predicting improved sulfide catalysts: Insights from first principles modeling P Raybaud Applied Catalysis A: General 322, 76-91, 2007 | 151 | 2007 |
Celine ChizalletIFP Energies nouvellesVerified email at ifpen.fr
