Francesc Illas
AuthID: R-00G-2QK
11
TITLE: Effect of the Exchange-Correlation Potential on the Transferability of Bronsted-Evans-Polanyi Relationships in Heterogeneous Catalysis Full Text
AUTHORS: Jose L C Fajin ; Francesc Vines; Natalia N D S Cordeiro ; Francesc Illas; Jose R B Gomes;
PUBLISHED: 2016, SOURCE: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, VOLUME: 12, ISSUE: 5
AUTHORS: Jose L C Fajin ; Francesc Vines; Natalia N D S Cordeiro ; Francesc Illas; Jose R B Gomes;
PUBLISHED: 2016, SOURCE: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, VOLUME: 12, ISSUE: 5
12
TITLE: Generalized Bronsted-Evans-Polanyi relationships and descriptors for O-H bond cleavage of organic molecules on transition metal surfaces Full Text
AUTHORS: Jose L C Fajin ; Natalia N D S Cordeiro ; Francesc Illas; Jose R B Gomes;
PUBLISHED: 2014, SOURCE: JOURNAL OF CATALYSIS, VOLUME: 313
AUTHORS: Jose L C Fajin ; Natalia N D S Cordeiro ; Francesc Illas; Jose R B Gomes;
PUBLISHED: 2014, SOURCE: JOURNAL OF CATALYSIS, VOLUME: 313
13
TITLE: Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples
AUTHORS: Joao P P Prates Ramalho ; Jose R B Gomes ; Francesc Illas;
PUBLISHED: 2013, SOURCE: RSC ADVANCES, VOLUME: 3, ISSUE: 32
AUTHORS: Joao P P Prates Ramalho ; Jose R B Gomes ; Francesc Illas;
PUBLISHED: 2013, SOURCE: RSC ADVANCES, VOLUME: 3, ISSUE: 32
14
TITLE: Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles Full Text
AUTHORS: Jose L C Fajin ; Albert Bruix; Maria Natalia D S Cordeiro ; Jose R B Gomes ; Francesc Illas;
PUBLISHED: 2012, SOURCE: JOURNAL OF CHEMICAL PHYSICS, VOLUME: 137, ISSUE: 3
AUTHORS: Jose L C Fajin ; Albert Bruix; Maria Natalia D S Cordeiro ; Jose R B Gomes ; Francesc Illas;
PUBLISHED: 2012, SOURCE: JOURNAL OF CHEMICAL PHYSICS, VOLUME: 137, ISSUE: 3
15
TITLE: On the Need for Spin Polarization in Heterogeneously Catalyzed Reactions on Nonmagnetic Metallic Surfaces Full Text
AUTHORS: Jose L C Fajin ; Natalia N D S Cordeiro ; Jose R B Gomes ; Francesc Illas;
PUBLISHED: 2012, SOURCE: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, VOLUME: 8, ISSUE: 5
AUTHORS: Jose L C Fajin ; Natalia N D S Cordeiro ; Jose R B Gomes ; Francesc Illas;
PUBLISHED: 2012, SOURCE: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, VOLUME: 8, ISSUE: 5
16
TITLE: Descriptors controlling the catalytic activity of metallic surfaces toward water splitting Full Text
AUTHORS: Jose L C Fajin ; Natalia N D S Cordeiro ; Francesc Illas; Jose R B Gomes ;
PUBLISHED: 2010, SOURCE: JOURNAL OF CATALYSIS, VOLUME: 276, ISSUE: 1
AUTHORS: Jose L C Fajin ; Natalia N D S Cordeiro ; Francesc Illas; Jose R B Gomes ;
PUBLISHED: 2010, SOURCE: JOURNAL OF CATALYSIS, VOLUME: 276, ISSUE: 1
17
TITLE: Density functional study of CO and NO adsorption on Ni-doped MgO(100) Full Text
AUTHORS: Rosendo Valero ; Jose R B Gomes ; Donald G Truhlar; Francesc Illas;
PUBLISHED: 2010, SOURCE: JOURNAL OF CHEMICAL PHYSICS, VOLUME: 132, ISSUE: 10
AUTHORS: Rosendo Valero ; Jose R B Gomes ; Donald G Truhlar; Francesc Illas;
PUBLISHED: 2010, SOURCE: JOURNAL OF CHEMICAL PHYSICS, VOLUME: 132, ISSUE: 10
18
TITLE: Theoretical simulation of temperature programmed desorption of molecular oxygen on isolated au nanoparticles from density functional calculations and microkinetics model
AUTHORS: Roldan, A; Novell, G; Ricart, JM; Illas, F;
PUBLISHED: 2010, SOURCE: Journal of Physical Chemistry C, VOLUME: 114, ISSUE: 11
AUTHORS: Roldan, A; Novell, G; Ricart, JM; Illas, F;
PUBLISHED: 2010, SOURCE: Journal of Physical Chemistry C, VOLUME: 114, ISSUE: 11
INDEXED IN: 
Scopus
Scopus19
TITLE: Theoretical Simulation of Temperature Programmed Desorption of Molecular Oxygen on Isolated Au Nanoparticles from Density Functional Calculations and Microkinetics Models
AUTHORS: Alberto Roldán; Gerard Novell; Josep M Ricart; Francesc Illas;
PUBLISHED: 2010, SOURCE: J. Phys. Chem. C - The Journal of Physical Chemistry C, VOLUME: 114, ISSUE: 11
AUTHORS: Alberto Roldán; Gerard Novell; Josep M Ricart; Francesc Illas;
PUBLISHED: 2010, SOURCE: J. Phys. Chem. C - The Journal of Physical Chemistry C, VOLUME: 114, ISSUE: 11
INDEXED IN: 
CrossRef
CrossRef20
TITLE: Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper Full Text
AUTHORS: Jose L C Fajin ; Natalia N D S Cordeiro ; Francesc Illas; Jose R B Gomes ;
PUBLISHED: 2009, SOURCE: JOURNAL OF CATALYSIS, VOLUME: 268, ISSUE: 1
AUTHORS: Jose L C Fajin ; Natalia N D S Cordeiro ; Francesc Illas; Jose R B Gomes ;
PUBLISHED: 2009, SOURCE: JOURNAL OF CATALYSIS, VOLUME: 268, ISSUE: 1
