1. Dipòsit Digital de la Universitat de Barcelona

Search


Current filters:


Start a new search
Add filters:

Use filters to refine the search results.

 | 
Results 1-10 of 16 (Search time: 0.033 seconds).
Item hits:
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
29-Jan-2017Predicting core level binding energies shifts: suitability of the projector augmented wave approach as implemented in VASPPueyo Bellafont, Noèlia; Viñes Solana, Francesc; Hieringer, Wolfgang; Illas i Riera, Francesc
1-Feb-2017Adding pieces to the CO/Pt(111) puzzle: the role of dispersionJanthon, Patanachai; Viñes Solana, Francesc; Sirijaraensre, Jakkapan; Limtrakul, Jumras; Illas i Riera, Francesc
16-May-2017Effective and highly selective CO generation from CO2 using a polycrystalline α‑Mo2C catalystLiu, Xinayun; Kunkel, Christian; Ramírez de la Piscina, Pilar; Homs Martí, Narcís; Viñes Solana, Francesc; Illas i Riera, Francesc
11-Jan-2017Electronic structure of stoichiometric and reduced ZnO from periodic relativistic all electron hybrid density functional calculations using numeric atom-centered orbitalsViñes Solana, Francesc; 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
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
Jun-2017Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative casePueyo Bellafont, Noèlia; Bagus, Paul S.; Sousa Romero, Carmen; 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
28-Apr-2017ZnO powders as multi-facet single crystalsHaque, Francia; Chenot, Stéphane; Viñes Solana, Francesc; Illas i Riera, Francesc; Stankic, Slavica; Jupille, Jacques

Discover