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Photophysical properties of 5-substituted 2-thiopyrimidines

Vendrell Criado, Victoria; Sáez Cases, José Antonio; Lhiaubet, Virginie Lyria; Cuquerella Alabort, Maria Consuelo; Miranda Alonso, Miguel Ángel (Royal Society of Chemistry, 2013)

The aim of the present work is to determine the influence of C5 substitution on the photophysical properties of 2-thiopyrimidines (2-TPyr). For this purpose, 2-thiouracil, 5-t-butyl-2-thiouracil and 2-thiothymine (TU, BTU ...
Propene epoxidation with H2/H2O/O-2 mixtures over gold atoms supported on defective graphene: A theoretical study

Pulido, Angeles; Boronat Zaragoza, Mercedes; Corma Canós, Avelino (American Chemical Society, 2012-09-13)

[EN] The mechanism of propene epoxidation by H-2/H2O/O-2 mixtures catalyzed by gold atoms supported on defective graphene has been investigated by means of periodic density functional theory (DFT) calculations. The fact ...
Trends in the Reactivity of Molecular O-2 with Copper Clusters: Influence of Size and Shape

Fernandez, Estefania; Boronat Zaragoza, Mercedes; Corma Canós, Avelino (American Chemical Society, 2015-08-27)

The adsorption and dissociation of molecular O-2 on copper clusters of varying size and morphology (Cur with n = 3-8, 13, and 38 atoms) has been systematically investigated using several DFT approaches. Different modes of ...

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