1. Dipòsit Digital de la Universitat de Barcelona

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Issue DateTitleAuthor(s)
1-Jan-2018Jacob's Ladder as Sketched by Escher: assessing the performance of broadly used density functionals on transition metal surface propertiesVega Dominguez, Lorena; Ruvireta Jurado, Judit; Viñes Solana, Francesc; Illas i Riera, Francesc
20-Jun-2018Robustness of surface activity electronic structure-based descriptors of transition metalsVega Dominguez, Lorena; Martínez, Biel; Viñes Solana, Francesc; Illas i Riera, Francesc
25-Jun-2018Reliable and computationally affordable prediction of the energy gap of (TiO2)(n) (10 <= n <= 563) nanoparticles from density functional theoryMorales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc
7-Feb-2018On the H-2 interactions with transition metal adatoms supported on graphene: a systematic density functional studyManadé, Montserrat; Viñes Solana, Francesc; Gil, Adrià; Illas i Riera, Francesc
23-Aug-2018Understanding W doping in wurtzite ZnOViñes Solana, Francesc; Iglesias-Juez, Ana; Fernandez-Garcia, Marcos; Illas i Riera, Francesc
15-Jan-2018Combining theory and experiment for multitechnique characterization of activated CO2 on transition metal carbide (001) surfacesKunkel, Christian; Viñes Solana, Francesc; Ramírez, Pedro J.; Rodríguez, José A.; Illas i Riera, Francesc
1-Feb-2018Properties of single oxygen vacancies on a realistic (TiO2)(84) nanoparticle: a challenge for density functionalsMorales García, Ángel; Lamiel Garcia, Josep Oriol; Valero Montero, Rosendo; Illas i Riera, Francesc
5-Feb-2018Density functional theory-based adsorption isotherms for pure and flue gas mixtures on Mg-MOF-74. Application in CO2 capture swing adsorption processesAlonso, Gerard; Bahamón García, Daniel; Keshavarz, Fatemeh; Giménez i Font, Xavier; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón

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