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
9-Aug-2020Transition metal atoms encapsulated within microporous Silicalite-1 zeolite: A systematic computational studyPrats Garcia, Hèctor; Alonso Benito, Gerard; Sayós Ortega, Ramón; Gamallo Belmonte, Pablo
31-Jan-2020Critical effect of carbon vacancies on the reverse water gas shift reaction over vanadium carbide catalystsPajares, Arturo; Prats Garcia, Hèctor; Romero, Alexandre; Viñes Solana, Francesc; Ramírez de la Piscina, Pilar; Sayós Ortega, Ramón; Homs Martí, Narcís; Illas i Riera, Francesc
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

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