1. Dipòsit Digital de la Universitat de Barcelona

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Issue DateTitleAuthor(s)
16-Mar-2014ReaxFF molecular dynamics simulations of CO collisions on an O-preadsorbed silica surfaceGamallo Belmonte, Pablo; Prats Garcia, Hèctor; Sayós Ortega, Ramón
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
6-May-2017Functionalization of γ-graphyne by transition metal adatomsKim, Sunkyung; Ruiz Puigdollers, Antonio; Gamallo Belmonte, Pablo; Viñes Solana, Francesc; Lee, Jin Yong
28-Jan-2012Classical dynamics study of atomic oxygen over graphite (0001) with new interpolated and analytical potential energy surfacesMorón Tejero, Víctor; Martin-Gondre, Ludovic; Crespos, Cédric; Larregaray, Pascal; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón
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
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
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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