Francesc Illas

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Francesc ViñesUniversity of BarcelonaDirección de correo verificada de ub.edu
Josep RicartUniversitat Rovira i VirgiliDirección de correo verificada de urv.cat
Ibério de P.R. MoreiraAssociate Professor of Physical Chemistry, University of BarcelonaDirección de correo verificada de ub.edu
Gianfranco PacchioniDipartimento di Scienza dei Materiali, Università Milano BicoccaDirección de correo verificada de unimib.it
Jose A RodriguezBrookhaven National LaboratoryDirección de correo verificada de bnl.gov
Nuria LopezInstitute of Chemical Research of CataloniaDirección de correo verificada de iciq.es
Stefan T. BromleyICREA Research ProfessorDirección de correo verificada de ub.edu
Konstantin NeymanICREA and Universitat de BarcelonaDirección de correo verificada de icrea.cat
Paul S BagusResearch Professor of Chemistry, University of North TexasDirección de correo verificada de austin.rr.com
José R. B. GomesCICECO, Departamento de Química, Universidade de AveiroDirección de correo verificada de ua.pt
Ángel Morales-GarcíaUniversitat de Barcelona & IQTCUB (ORCID: 0000-0003-0491-1234)Dirección de correo verificada de ub.edu
Javier CarrascoRamon y Cajal Fellow, CIC Energigune, Miñano (Alava), SpainDirección de correo verificada de cicenergigune.com
Ping LiuBrookhaven National LaboratoryDirección de correo verificada de bnl.gov
Jordi CasanovasProfesor Titular, Universitat de LleidaDirección de correo verificada de quimica.udl.cat
Albert BruixUniversitat de BarcelonaDirección de correo verificada de ub.edu
Annapaola MiganiInvestigadora Ramón y Cajal, Institute of Advanced Chemistry of Catalonia (IQAC), CSICDirección de correo verificada de iqac.csic.es
Daniel TorresCity University of New YorkDirección de correo verificada de bmcc.cuny.edu
Alberto RoldanLecturer at Cardiff UniveristyDirección de correo verificada de cardiff.ac.uk
Jumras LimtrakulDepartment of Materials Science and Engineering, Vidyasirimedhi Institute of Science and TechnologyDirección de correo verificada de vistec.ac.th
Christoph LoschenCovestro AGDirección de correo verificada de covestro.com

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Francesc Illas

Departament de Ciència de Materials i Química Fisica & IQTCUB, Universitat de Barcelona

Dirección de correo verificada de ub.edu - Página principal

Computational Chemistry Quantum Chemistry Computational Materials Science Heterogeneous Catalysis


Título Ordenar por citas Ordenar por año Ordenar por título	Citado por Citado por	Año
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	781	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	725	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/CeO_x/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	654	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	551	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	481	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	460	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	418	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	399	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	353	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	330	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	315	2000
Antiferromagnetic exchange interactions from hybrid density functional theory RL Martin, F Illas Physical review letters 79 (8), 1539, 1997	311	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	268	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	225	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	217	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	214	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	211	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	205	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	200	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	197	2013

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