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Toward an Understanding of the Hydrogenation Reaction of MO2 Gas-Phase Clusters (M = Ti, Zr, and Hf)
González Navarrete, Patricio; Calatayud Antonino, Mónica; Andres, Juan; Ruipérez, F.; Roca Sanjuan, Daniel American Chemical Society (2013)A theoretical investigation using density functional theory (DFT) has been carried out in order to understand the molecular mechanism of dihydrogen activation by means of transition metal dioxides MO2 (M = Ti, Zr, and Hf) ...