Francesc Illas
Francesc Illas
Departament de Ciència de Materials i Química Fisica & IQTCUB, Universitat de Barcelona
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TitleCited byYear
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
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, 2011
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
Catalysis and electrocatalysis at nanoparticle surfaces
A Wieckowski, ER Savinova, CG Vayenas
CRC Press, 2003
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
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
A molecular mechanism for the chemoselective hydrogenation of substituted nitroaromatics with nanoparticles of gold on TiO2 catalysts: A cooperative effect between gold and the …
M Boronat, P Concepción, A Corma, S González, F Illas, P Serna
Journal of the American Chemical Society 129 (51), 16230-16237, 2007
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
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
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 (3-4), 265-272, 2000
Antiferromagnetic exchange interactions from hybrid density functional theory
RL Martin, F Illas
Physical review letters 79 (8), 1539, 1997
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
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
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
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
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
Ab initio modeling of the metal− support interface: The interaction of Ni, Pd, and Pt on MgO (100)
N López, F Illas
The Journal of Physical Chemistry B 102 (8), 1430-1436, 1998
First principles analysis of the stability and diffusion of oxygen vacancies in metal oxides
J Carrasco, N Lopez, F Illas
Physical review letters 93 (22), 225502, 2004
Adhesion energy of Cu atoms on the MgO (001) surface
N Lopez, F Illas, N Rösch, G Pacchioni
The Journal of chemical physics 110 (10), 4873-4879, 1999
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
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