1. Dipòsit Digital de la Universitat de Barcelona

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Results 21-30 of 123 (Search time: 0.023 seconds).
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Issue DateTitleAuthor(s)
13-Mar-2019Double-well potential energy surface in the interaction between h-BN and Ni(111)Ontaneda, Jorge; Viñes Solana, Francesc; Illas i Riera, Francesc; Grau-Crespo, Ricardo
21-Dec-2021Accurate calculation of spin-state energy gaps in Fe(iii) spin-crossover systems using density functional methodsVidal, Daniel; Cirera Fernández, Jordi; Ribas Ariño, Jordi
16-Mar-2014ReaxFF molecular dynamics simulations of CO collisions on an O-preadsorbed silica surfaceGamallo Belmonte, Pablo; Prats Garcia, Hèctor; Sayós Ortega, Ramón
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-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
Oct-2016Comparing the catalytic activity of the water gas shift reaction on Cu(321) and Cu(111) surfaces: step sites do not always enhance the overall reactivityPrats Garcia, Hèctor; Gamallo Belmonte, Pablo; Illas i Riera, Francesc; Sayós Ortega, Ramón
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
28-Apr-2017ZnO powders as multi-facet single crystalsHaque, Francia; Chenot, Stéphane; Viñes Solana, Francesc; Illas i Riera, Francesc; Stankic, Slavica; Jupille, Jacques
25-Jul-2017Reduction of Hydrogenated ZrO2 Nanoparticles by Water DesorptionRuiz Puigdollers, Antonio; Illas i Riera, Francesc; Pacchioni, Gianfranco

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