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Article(6)
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Journal of Physical Chemistry C(3)
Journal of Physics Condensed Matter(1)
Physica Status Solidi (B) Basic Research(1)
Physical Review B - Condensed Matter and Materials Physics(1)
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: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:googlescopusScanning tunneling microscopy evidence for the dissociation of carbon monoxide on ruthenium steps
ArticleAbstract: In heterogeneous catalysis, identifying the active site for key reaction steps is an important contrPalabras claves:Autores:Andersen K., Bech L., Calle-Vallejo F., Duncan John Mowbray, Holse C., Jacobsen K.W., Mortensen J.J., Nielsen J.H., Nielsen K., Tison Y.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