1. Dipòsit Digital de la Universitat de Barcelona

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Results 1-10 of 17 (Search time: 0.026 seconds).
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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
2005Adsorption of atomic oxygen and nitrogen at β-cristobalite (100): a density functionaly theory studyArasa Cid, Carina; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón
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
2008Classical dynamics study of atomic oxygen sticking on the β-cristobalite (100) surfaceArasa Cid, Carina; Busnengo, H. F.; Salin, A.; 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
24-Feb-2002The lowest doublet and quartet potential energy surfaces involved in the N(4S) + O2 reaction. II. Ab initio study of the C2v-symmetry insertion mechanismGonzález Pérez, Miguel; Oliva, Carolina; Sayós Ortega, Ramón
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
5-Apr-2000Theoretical investigation of the eight low-lying electronic states of the cis- and trans-nitric oxide dimers and its isomerization using multiconfigurational second-order perturbation theory (CASPT2)Sayós Ortega, Ramón; Valero Montero, Rosendo; Anglada Rull, Josep Maria; González Pérez, Miguel
2007A density functional study of atomic oxygen and nitrogen adsorption over α-alumina (0001)Gamallo Belmonte, Pablo; Sayós Ortega, Ramón

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