Mostrando 10 resultados de: 36
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Publisher
Journal of Physical Chemistry C(7)
Physical Review B - Condensed Matter and Materials Physics(6)
ACS Nano(2)
Journal of Chemical Theory and Computation(2)
ACS Catalysis(1)
Channelling of dipolar molecules through carbon nanotubes
Conference ObjectAbstract: We study the dynamic polarization of carbon nanotubes caused by the propagation of fast electric dipPalabras claves:Autores:Chung S., Duncan John Mowbray, Goodman F.O., Misković Z.L.Fuentes:googlescopusComparative 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:googlescopusComparing Quasiparticle H<inf>2</inf>O Level Alignment on Anatase and Rutile TiO<inf>2</inf>
ArticleAbstract: Knowledge of the alignment of molecular frontier levels in the ground state can be used to pbkp_rediPalabras claves:G W calculations 0 0, hole trapping, photocatalysis, photooxidation, Titania, water splittingAutores:Duncan John Mowbray, Migani A., Petek H., Rubio A., Sun H., Zhao J.Fuentes:scopusAnomalous insulator-metal transition in boron nitride-graphene hybrid atomic layers
ArticleAbstract: The study of two-dimensional (2D) electronic systems is of great fundamental significance in physicsPalabras claves:Autores:Ajayan P.M., Balicas L., Capaz R.B., Ci L., Duncan John Mowbray, Jariwala D., Kurth S., Louie S.G., Rubio A., Song L., Storr K.Fuentes:googlescopusCoverage dependence of the level alignment for methanol on TiO<inf>2</inf>(110)
ArticleAbstract: Electronic level alignment at the interface between an adsorbed molecular layer and a semiconductingPalabras claves:HOMO, Level alignment, photocatalysis, Two photon photoemission, Ultraviolet photoemission spectroscopy, Wet electron levelAutores:Duncan John Mowbray, Migani A.Fuentes:scopusDecoupling Chemically Active 2D Molecular Overlayers from the Substrate: Chlorophenyl Porphyrins on Graphene/Ir(111)
ArticleAbstract: The synthesis of atomically precise chemically active 2D molecular overlayers may be hindered by chePalabras claves:Autores:de Siervo A., Duncan John Mowbray, Ferreira R.C.C., Juan Carlos Moreno-López, Milotti V., Paz A.P., Pichler T., Schio P., Simoes e Silva W.Fuentes:scopusDensity functional theory calculations of the radial breathing mode in graphene quantum dots
ArticleAbstract: The luminescence emission of graphene quantum dots (GQDs) is around the visible range, so it could bPalabras claves:density functional theory, graphene quantum dots, Phonons, radial breathing modeAutores:Duncan John Mowbray, Jose Luis Cuevas Figueroa, Martínez A.N.P., Martínez M.O., Ordoñez C.V., Tapia V.M.R.Fuentes:scopusCalculation of the graphene C 1s core level binding energy
ArticleAbstract: X-ray photoelectron spectroscopy combined with first-principles modeling is a powerful tool for detePalabras claves:Autores:Duncan John Mowbray, Ljungberg M.P., Paola A. Ayala, Susi T.Fuentes:googlescopusAb Initio Calculations of Chitosan Effects on the Electronic Properties of Unpassivated Triangular ZnO Nanowires Oriented along [0001] Directions
ArticleAbstract: In recent years, both chitosan and ZnO nanostructures have been identified as potential antibacteriaPalabras claves:Autores:Baños A.T., Duncan John Mowbray, José Luis Cuevas Figueroa, Martínez M.O., Saravana Prakash Thirumuruganandham, Terencio T.Fuentes:googlescopusGold and methane: A noble combination for delicate oxidation
ArticleAbstract: The ability to partially oxidize methane at low temperatures and pressures would have important enviPalabras claves:Au n, CH 4, DFT, Heterogeneous catalysis, Nanoparticles, O 2Autores:Cardamone D., Duncan John Mowbray, Migani A., Rubio A., Walther G.Fuentes:googlescopus