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Article(7)
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Journal of Physical Chemistry C(2)
Physical Review B - Condensed Matter and Materials Physics(2)
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Comparative study of anchoring groups for molecular electronics: Structure and conductance of Au-S-Au and Au-NH<inf>2</inf>-Au junctions
ArticleAbstract: The electrical properties of single-molecule junctions, consisting of an organic molecule coupled toPalabras claves:Autores:Duncan John Mowbray, Jacobsen K.W., Kristensen I., Thygesen K.S.Fuentes:googlescopusDesigning multifunctional chemical sensors using Ni and Cu doped carbon nanotubes
ArticleAbstract: We demonstrate a "bottom up" approach to the computational design of a multifunctional chemical sensPalabras claves:Co, Metal-doping, Nanosensing, nanotubesAutores:Duncan John Mowbray, Jacobsen K.W., Lastra J.M.G., Rubio A., Thygesen K.S.Fuentes:googlescopusInfluence of O2 and N2 on the conductivity of carbon nanotube networks
ArticleAbstract: We have performed experiments on single-wall carbon nanotube (SWNT) networks and compared with densiPalabras claves:Autores:Duncan John Mowbray, Morgan C., Thygesen K.S.Fuentes:googlescopusInfluence 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:googlescopusModeling nanoscale gas sensors under realistic conditions: Computational screening of metal-doped carbon nanotubes
ArticleAbstract: We use computational screening to systematically investigate the use of transition-metal-doped carboPalabras claves:Autores:Duncan John Mowbray, Jacobsen K.W., Lastra J.M.G., Rubio A., 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: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:googlescopus