Francesc Illas
AuthID: R-00G-2QK
1
TITLE: Concepts, models, and methods in computational heterogeneous catalysis illustrated through CO2 conversion Full Text
AUTHORS: Morales Garcia, A; Vines, F; Gomes, JRB; Illas, F;
PUBLISHED: 2021, SOURCE: WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
AUTHORS: Morales Garcia, A; Vines, F; Gomes, JRB; Illas, F;
PUBLISHED: 2021, SOURCE: WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
INDEXED IN: 
WOS
WOS2
TITLE: Implicit solvent effects in the determination of Bronsted-Evans-Polanyi relationships for heterogeneously catalyzed reactions Full Text
AUTHORS: Gomes, JRB; Vines, F; Illas, F; Fajin, JLC ;
PUBLISHED: 2019, SOURCE: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, VOLUME: 21, ISSUE: 32
AUTHORS: Gomes, JRB; Vines, F; Illas, F; Fajin, JLC ;
PUBLISHED: 2019, SOURCE: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, VOLUME: 21, ISSUE: 32
3
TITLE: On the H-2 interactions with transition metal adatoms supported on graphene: a systematic density functional study Full Text
AUTHORS: Montserrat Manade; Francesc Vines; Adria Gil; Francesc Illas;
PUBLISHED: 2018, SOURCE: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, VOLUME: 20, ISSUE: 5
AUTHORS: Montserrat Manade; Francesc Vines; Adria Gil; Francesc Illas;
PUBLISHED: 2018, SOURCE: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, VOLUME: 20, ISSUE: 5
INDEXED IN: WOS
WOS4
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
5
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
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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
7
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
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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
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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
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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
