| Support nanostructure boosts oxygen transfer to catalytically active platinum nanoparticles GN Vayssilov, Y Lykhach, A Migani, T Staudt, GP Petrova, N Tsud, ... Nature materials 10 (4), 310-315, 2011 | 791 | 2011 |
| First-principles and study of cerium oxides: Dependence on the effective U parameter C Loschen, J Carrasco, KM Neyman, F Illas Physical Review B 75 (3), 035115, 2007 | 734 | 2007 |
| A New Type of Strong Metal–Support Interaction and the Production of H2 through the Transformation of Water on Pt/CeO2(111) and Pt/CeOx/TiO2(110) Catalysts A Bruix, JA Rodriguez, PJ Ramírez, SD Senanayake, J Evans, JB Park, ... Journal of the American Chemical Society 134 (21), 8968-8974, 2012 | 671 | 2012 |
| Origin of the large N 1s binding energy in X-ray photoelectron spectra of calcined carbonaceous materials J Casanovas, JM Ricart, J Rubio, F Illas, JM Jiménez-Mateos Journal of the American Chemical Society 118 (34), 8071-8076, 1996 | 555 | 1996 |
| A Molecular Mechanism for the Chemoselective Hydrogenation of Substituted Nitroaromatics with Nanoparticles of Gold on TiO2 Catalysts: A Cooperative Effect … M Boronat, P Concepción, A Corma, S González, F Illas, P Serna Journal of the American Chemical Society 129 (51), 16230-16237, 2007 | 487 | 2007 |
| Remarks on the proper use of the broken symmetry approach to magnetic coupling R Caballol, O Castell, F Illas, I de PR Moreira, JP Malrieu The Journal of Physical Chemistry A 101 (42), 7860-7866, 1997 | 461 | 1997 |
| Effect of Fock exchange on the electronic structure and magnetic coupling in NiO I de PR Moreira, F Illas, RL Martin Physical Review B 65 (15), 155102, 2002 | 421 | 2002 |
| Maximum noble‐metal efficiency in catalytic materials: atomically dispersed surface platinum A Bruix, Y Lykhach, I Matolínová, A Neitzel, T Skála, N Tsud, M Vorokhta, ... Angewandte Chemie International Edition 53 (39), 10525-10530, 2014 | 408 | 2014 |
| Ab initio cluster model calculations on the chemisorption of CO2 and SO2 probe molecules on MgO and CaO (100) surfaces. A theoretical measure of oxide basicity G Pacchioni, JM Ricart, F Illas Journal of the American Chemical Society 116 (22), 10152-10158, 1994 | 355 | 1994 |
| Mechanisms responsible for chemical shifts of core-level binding energies and their relationship to chemical bonding PS Bagus, F Illas, G Pacchioni, F Parmigiani Journal of electron spectroscopy and related phenomena 100 (1-3), 215-236, 1999 | 336 | 1999 |
| Magnetic coupling in biradicals, binuclear complexes and wide-gap insulators: a survey of ab initio wave function and density functional theory approaches F Illas, IPR Moreira, C De Graaf, V Barone Theoretical Chemistry Accounts 104, 265-272, 2000 | 316 | 2000 |
| Antiferromagnetic exchange interactions from hybrid density functional theory RL Martin, F Illas Physical review letters 79 (8), 1539, 1997 | 313 | 1997 |
| Bulk properties of transition metals: a challenge for the design of universal density functionals P Janthon, S Luo, SM Kozlov, F Vines, J Limtrakul, DG Truhlar, F Illas Journal of chemical theory and computation 10 (9), 3832-3839, 2014 | 273 | 2014 |
| CO2 hydrogenation on Au/TiC, Cu/TiC, and Ni/TiC catalysts: Production of CO, methanol, and methane JA Rodriguez, J Evans, L Feria, AB Vidal, P Liu, K Nakamura, F Illas Journal of catalysis 307, 162-169, 2013 | 235 | 2013 |
| Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules R Valero, R Costa, I de PR Moreira, DG Truhlar, F Illas The Journal of chemical physics 128 (11), 114103, 2008 | 220 | 2008 |
| Decomposition of the chemisorption bond by constrained variations: Order of the variations and construction of the variational spaces PS Bagus, F Illas The Journal of chemical physics 96 (12), 8962-8970, 1992 | 216 | 1992 |
| A unified view of the theoretical description of magnetic coupling in molecular chemistry and solid state physics I de PR Moreira, F Illas Physical Chemistry Chemical Physics 8 (14), 1645-1659, 2006 | 215 | 2006 |
| Dramatic reduction of the oxygen vacancy formation energy in ceria particles: a possible key to their remarkable reactivity at the nanoscale A Migani, GN Vayssilov, ST Bromley, F Illas, KM Neyman Journal of Materials Chemistry 20 (46), 10535-10546, 2010 | 208 | 2010 |
| Establishing the accuracy of broadly used density functionals in describing bulk properties of transition metals P Janthon, SM Kozlov, F Vines, J Limtrakul, F Illas Journal of Chemical Theory and Computation 9 (3), 1631-1640, 2013 | 204 | 2013 |
| Atomic and electronic structure of molybdenum carbide phases: bulk and low Miller-index surfaces JR dos Santos Politi, F Vines, JA Rodriguez, F Illas Physical Chemistry Chemical Physics 15 (30), 12617-12625, 2013 | 199 | 2013 |
Francesc ViñesUniversity of BarcelonaVerified email at ub.edu
