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Influence of functional groups on charge transport in molecular junctions
ArticleAbstract: Using density functional theory (DFT), we analyze the influence of five classes of functional groupsPalabras claves:Autores:Duncan John Mowbray, Jones G., Thygesen K.S.Fuentes:googlescopusStability and electronic properties of tiO<inf>2</inf> nanostructures with and without b and n doping
ArticleAbstract: We address one of the main challenges to TiO2photocatalysis, namely band gap narrowing, by combiningPalabras claves:Autores:Duncan John Mowbray, Jacobsen K.W., Lastra G., Martínez J.I., Thygesen K.S.Fuentes:googlescopusTrends in metal oxide stability for nanorods, nanotubes, and surfaces
ArticleAbstract: The formation energies of nanostructures play an important role in determining their properties, incPalabras claves:Autores:Calle-Vallejo F., Duncan John Mowbray, Jacobsen K.W., Martínez J.I., Nørskov J.K., Rossmeisl J., Thygesen K.S.Fuentes:googlescopus