1. Dipòsit Digital de la Universitat de Barcelona

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Issue DateTitleAuthor(s)
1-Mar-2017Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxidesViñes Solana, Francesc; Lamiel Garcia, Josep Oriol; Ko, Kyoung Chul; Lee, Jin Yong; Illas i Riera, Francesc
28-Jul-2017Size dependent structural and polymorphic transitions in ZnO: from nanocluster to bulkViñes Solana, Francesc; Lamiel Garcia, Josep Oriol; Illas i Riera, Francesc; Bromley, Stefan Thomas
1-Aug-2016Effect of size and structure on the ground-state and excited-state electronic structure of TiO2 nanoparticlesCho, Daeheum; Ko, Kyoung Chul; Lamiel Garcia, Josep Oriol; Bromley, Stefan Thomas; Lee, Jin Yong; Illas i Riera, Francesc
1-Apr-2016Performance of a modified hybrid functional in the simultaneous description of stoichiometric and reduced TiO2 polymorphsKo, Kyoung Chul; Lamiel Garcia, Josep Oriol; Lee, Jin Yong; Illas i Riera, Francesc
1-Apr-2017When anatase nanoparticles become bulk-like: properties of realistic TiO2 nanoparticles in the 1-6 nm size range from all electron relativistic density functional theory based calculationsLamiel Garcia, Josep Oriol; Ko, Kyoung Chul; Lee, Jin Yong; Bromley, Stefan Thomas; Illas i Riera, Francesc
13-Mar-2015Morphology effects in photoactive ZnO nanostructures: photooxidative activity of polar surfacesIglesias-Juez, Ana; Viñes Solana, Francesc; Lamiel Garcia, Josep Oriol; Fernandez-Garcia, Marcos; Illas i Riera, Francesc
9-May-2019Approaching the quantitative description of enantioselective adsorption by the density functional theory meansViñes Solana, Francesc; Lamiel Garcia, Josep Oriol
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

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