Francesc Illas
Francesc Illas
Departament de Ciència de Materials i Química Fisica & IQTCUB, Universitat de Barcelona
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Zitiert von
Zitiert von
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
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
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
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
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
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
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
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
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
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
Antiferromagnetic exchange interactions from hybrid density functional theory
RL Martin, F Illas
Physical review letters 79 (8), 1539, 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
MXenes: new horizons in catalysis
A Morales-Garcia, F Calle-Vallejo, F Illas
Acs Catalysis 10 (22), 13487-13503, 2020
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
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
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
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
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
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
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