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Issue Date
Title
Author(s)
1-Mar-2017
Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides
Viñes Solana, Francesc; Lamiel Garcia, Josep Oriol; Ko, Kyoung Chul; Lee, Jin Yong; Illas i Riera, Francesc
28-Jul-2017
Size dependent structural and polymorphic transitions in ZnO: from nanocluster to bulk
Viñes Solana, Francesc; Lamiel Garcia, Josep Oriol; Illas i Riera, Francesc; Bromley, Stefan Thomas
1-Aug-2016
Effect of size and structure on the ground-state and excited-state electronic structure of TiO2 nanoparticles
Cho, Daeheum; Ko, Kyoung Chul; Lamiel Garcia, Josep Oriol; Bromley, Stefan Thomas; Lee, Jin Yong; Illas i Riera, Francesc
1-Apr-2016
Performance of a modified hybrid functional in the simultaneous description of stoichiometric and reduced TiO2 polymorphs
Ko, Kyoung Chul; Lamiel Garcia, Josep Oriol; Lee, Jin Yong; Illas i Riera, Francesc
1-Apr-2017
When 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 calculations
Lamiel Garcia, Josep Oriol; Ko, Kyoung Chul; Lee, Jin Yong; Bromley, Stefan Thomas; Illas i Riera, Francesc
21-Jan-2017
Predicting size-dependent emergence of crystallinity in nanomaterials: titania nanoclusters versus nanocrystals
Lamiel Garcia, Josep Oriol; Cuko, Andi; Calatayud, Mònica; Illas i Riera, Francesc; Bromley, Stefan Thomas
13-Mar-2015
Morphology effects in photoactive ZnO nanostructures: photooxidative activity of polar surfaces
Iglesias-Juez, Ana; Viñes Solana, Francesc; Lamiel Garcia, Josep Oriol; Fernandez-Garcia, Marcos; Illas i Riera, Francesc
1-Feb-2018
Properties of single oxygen vacancies on a realistic (TiO2)(84) nanoparticle: a challenge for density functionals
Morales García, Ángel; Lamiel Garcia, Josep Oriol; Valero Montero, Rosendo; Illas i Riera, Francesc
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Author
4
Bromley, Stefan Thomas
4
Ko, Kyoung Chul
4
Lee, Jin Yong
3
Viñes Solana, Francesc
1
Calatayud, Mònica
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Subject
5
Titanium dioxide
2
Zinc oxide
2
Òxid de zinc
1
Approximation theory
1
Fotocatàlisi
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