1. Dipòsit Digital de la Universitat de Barcelona

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Issue DateTitleAuthor(s)
3-Jan-2020Investigating the character of excited states in TiO2 nanoparticles from topological descriptors: implications for photocatalysisValero Montero, Rosendo; Morales García, Ángel; Illas i Riera, Francesc
9-Aug-2017An empirical, yet practical way to predict the band gap in solids by using density functional band structure calculationsMorales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc
7-May-2020Morphology of TiO2 nanoparticles as fingerprint for the transient absorption spectra: implications for photocatalysisMorales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc
1-Aug-2017Performance of the G(0)W(0) method in predicting the electronic gap of TiO2 nanoparticlesMorales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc
1-Sep-2019Electronic properties of realistic anatase TiO2 nanoparticles from G(0)W(0) calculations on a Gaussian and plane waves schemeMorales García, Ángel; Valero Montero, Rosendo; 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
16-Jul-2018Theoretical modeling of electronic excitations of gas-phase and solvated TiO2 nanoclusters and nanoparticles of interest in photocatalysisValero Montero, Rosendo; Morales García, Ángel; 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

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