1. Dipòsit Digital de la Universitat de Barcelona

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Results 11-20 of 68 (Search time: 0.022 seconds).
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Issue DateTitleAuthor(s)
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
4-Feb-2019Subsurface carbon: a general feature of noble metalsPiqué, Oriol; Koleva, Iskra Z.; Viñes Solana, Francesc; Aleksandrov, Hristiyan A.; Vayssilov, Georgi N.; 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
14-Sep-2019Electronic, structural, and optical properties of Y2WO6, a host material for inorganic phosphorsAlemany i Cahner, Pere; Llanos, Jaime
22-Feb-2016First-principles analysis of the charge transfer in the NMP-TCNQ molecular metal and (NMP)x(Phen)1-xTCNQ solid solutionsAlemany i Cahner, Pere; Canadell, Enric, 1950-; Pouget, Jean-Paul
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
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

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