1. Dipòsit Digital de la Universitat de Barcelona

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Results 11-17 of 17 (Search time: 0.033 seconds).
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Issue DateTitleAuthor(s)
27-Nov-2012Molecular dynamics study of hydrogen atom recombination over silica, based on a new analytical DFT potential energy surfaceGamallo Belmonte, Pablo; Rutigliano, Maria; Orlandini, S.; Cacciatore, M.; Sayós Ortega, Ramón
11-Mar-2013Elementary reaction processes involving atomic and molecular oxygen on ZrB2 (0001)surfaceGamallo Belmonte, Pablo; Sayós Ortega, Ramón
6-Dec-2016Kinetic Monte Carlo simulation of the water gas shift reaction on Cu(111) from density functional theory based calculationsPrats Garcia, Hèctor; Álvarez Falcón, Leny; Illas i Riera, Francesc; Sayós Ortega, Ramón
15-Dec-2015Unexpectedly large impact of van der Waals interactions on the description of heterogeneous catalyzed reactions: the water gas shift reaction on Cu(321) as a case examplePrats Garcia, Hèctor; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón; Illas i Riera, Francesc
15-Jul-2009Eley-Rideal reaction dynamics between O atoms on β-cristobalite (100) surface: a new interpolated potential energy surface and classical trajectory studyArasa Cid, Carina; Morón Tejero, Víctor; Busnengo, H. F.; Sayós Ortega, Ramón
10-Jul-2001The lowest doublet and quartet potential energy surfaces involved in the N(4S) + O2 reaction. I. Ab initio calculations for the Cs-symmetry (2A', 4A') abstraction and insertion reaction mechanismsSayós Ortega, Ramón; Oliva, Carolina; González Pérez, Miguel
5-Feb-2018Density functional theory-based adsorption isotherms for pure and flue gas mixtures on Mg-MOF-74. Application in CO2 capture swing adsorption processesAlonso, Gerard; Bahamón García, Daniel; Keshavarz, Fatemeh; Giménez i Font, Xavier; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón

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