Francesc Illas

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Francesc ViñesUniversity of BarcelonaAdresse e-mail validée de ub.edu
Ibério de P. R. MoreiraAssociate Professor of Physical Chemistry, University of BarcelonaAdresse e-mail validée de ub.edu
Josep RicartUniversitat Rovira i VirgiliAdresse e-mail validée de urv.cat
Gianfranco PacchioniDipartimento di Scienza dei Materiali, Università Milano BicoccaAdresse e-mail validée de unimib.it
Jose A RodriguezBrookhaven National LaboratoryAdresse e-mail validée de bnl.gov
Carmen SousaProfessor of Physical Chemistry, Universitat de BarcelonaAdresse e-mail validée de ub.edu
Stefan T. BromleyICREA Research ProfessorAdresse e-mail validée de ub.edu
Ángel Morales-GarcíaUniversitat de Barcelona & IQTCUB (ORCID: 0000-0003-0491-1234)Adresse e-mail validée de ub.edu
Núria LópezICIQAdresse e-mail validée de iciq.es
Konstantin NeymanICREA and Universitat de BarcelonaAdresse e-mail validée de icrea.cat
José R. B. GomesCICECO-Aveiro Institute of Materials, Department of Chemistry, University of AveiroAdresse e-mail validée de ua.pt
Paul S BagusResearch Professor of Chemistry, University of North TexasAdresse e-mail validée de austin.rr.com
Ping LiuBrookhaven National LaboratoryAdresse e-mail validée de bnl.gov
Javier CarrascoRamon y Cajal Fellow, CIC Energigune, Miñano (Alava), SpainAdresse e-mail validée de cicenergigune.com
Jordi CasanovasProfesor Titular, Universitat de LleidaAdresse e-mail validée de quimica.udl.cat
Albert BruixUniversitat de BarcelonaAdresse e-mail validée de ub.edu
Annapaola MiganiInvestigadora Ramón y Cajal, Institute of Advanced Chemistry of Catalonia (IQAC), CSICAdresse e-mail validée de iqac.csic.es
Federico Calle-VallejoIkerbasque and University of the Basque CountryAdresse e-mail validée de ehu.es
Alberto RoldanSenior Lecturer at Cardiff UniveristyAdresse e-mail validée de cardiff.ac.uk
Daniel TorresCity University of New YorkAdresse e-mail validée de bmcc.cuny.edu

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Francesc Illas

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

Adresse e-mail validée de ub.edu - Page d'accueil

Computational Chemistry Quantum Chemistry Computational Materials Science Heterogeneous Catalysis


Titre Trier par citations Trier par année Trier par titre	Citée par Citée par	Année
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	924	2011
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	832	2012
First-principles and study of cerium oxides: Dependence on the effective U parameter C Loschen, J Carrasco, KM Neyman, F Illas Physical Review B—Condensed Matter and Materials Physics 75 (3), 035115, 2007	811	2007
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	587	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	545	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	489	1997
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	482	2014
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	444	2002
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	355	1999
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
MXenes: new horizons in catalysis A Morales-Garcia, F Calle-Vallejo, F Illas ACS Catalysis 10 (22), 13487-13503, 2020	343	2020
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	329	2000
Antiferromagnetic exchange interactions from hybrid density functional theory RL Martin, F Illas Physical review letters 79 (8), 1539, 1997	320	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	319	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	291	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), 2008	267	2008
An empirical, yet practical way to predict the band gap in solids by using density functional band structure calculations Á Morales-García, R Valero, F Illas The Journal of Physical Chemistry C 121 (34), 18862-18866, 2017	256	2017
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	249	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	240	2013
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	233	2010

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