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Combined experimental and ab initio study of the electronic structure of narrow-diameter single-wall carbon nanotubes with predominant (6,4),(6,5) chirality
ArticleAbstract: Narrow diameter tubes and especially (6,5) tubes with a diameter of 0.75 nm are currently one of thePalabras claves:Autores:De Blauwe K., Duncan John Mowbray, Hoffmann P., Kataura H., Miyata Y., Paola A. Ayala, Pichler T., Rubio A., Shiozawa H.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 predict tPalabras 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:scopusBimodal supramolecular functionalization of carbon nanotubes triggered by covalent bond formation
ArticleAbstract: Many applications of carbon nanotubes require their chemical functionalization. Both covalent and suPalabras claves:Autores:Leret S., Navío C., Pérez E.M., Pouillon Y., Rubio A., Santiago CasadoFuentes:googlescopusAdsorption Conformation and Lateral Registry of Cobalt Porphine on Cu(111)
ArticleAbstract: The tetrapyrrole macrocycle of porphine is the common core of all porphyrin molecules, an interestinPalabras claves:Autores:Alejandro Pérez Paz, Allegretti F., Auwärter W., Barth J.V., Deimel P., Ducke J., Duncan D.A., Garnica M., Lee T., Rubio A., Schwarz M., Thakur P.Fuentes:googlescopusDisentangling Vacancy Oxidation on Metallicity-Sorted Carbon Nanotubes
ArticleAbstract: Pristine single-walled carbon nanotubes (SWCNTs) are rather inert to O2 and N2, which for low dosesPalabras claves:Autores:Alejandro Pérez Paz, Dalmiglio M., Duncan John Mowbray, Goldoni A., Lacovig P., Lizzit S., Paola A. Ayala, Pichler T., Rubio A., Ruiz-Soria G., Sauer M., Yanagi K.Fuentes:googlescopusHydrated alkali atoms on copper(111): A density functional theory study
ArticleAbstract: We present a systematic computational study of submonolayer coverage of alkali atoms (Na, K, Cs) onPalabras claves:Autores:Alejandro Pérez Paz, Rubio A.Fuentes:googlescopusSupramolecular assembly of diplatinum species through weak Pt <sup>II</sup>···Pt <sup>II</sup> intermolecular interactions: A combined experimental and computational study
ArticleAbstract: The present study elucidates the factors that govern the spontaneous self-assembly of a family of diPalabras claves:Computational chemistry, Density functional calculations, metal-metal interactions, Platinum, Supramolecular chemistryAutores:Alejandro Pérez Paz, Azani M.R., Castillo O., Espinosa Leal L.A., Givaja G., Guijarro A., Mas-Ballesté R., Rubio A., Sanz Miguel P.J., Zamora F.Fuentes:googlescopusSupramolecular environment-dependent electronic properties of metal-Organic interfaces
ArticleAbstract: Model donor-acceptor assemblies at metal-organic interfaces, namely, fluorinated copper-phthalocyaniPalabras claves:Autores:Borghetti P., de Oteyza D.G., Dell'Angela M., Doyle B.P., Duncan John Mowbray, El-Sayed A., Floreano L., Goiri E., Lastra J.M.G., Ortega J.E., Rogero C., Rubio A., Turak A., Wakayama Y.Fuentes:googlescopusThe isolation of single MMX chains from solution: Unravelling the assembly-disassembly process
ArticleAbstract: Herein, we provide a systematic theoretical and experimental study of the structural and optical proPalabras claves:computational spectroscopy, Density functional calculations, MMX chains, molecular wires, supramolecular assembly, surfacesAutores:Alejandro Pérez Paz, Azani M.R., Givaja G., Gõmez-Herrero J., Hermosa C., Mas-Ballesté R., Rubio A., Zamora F.Fuentes:googlescopusNoncovalent Dimerization after Enediyne Cyclization on Au(111)
ArticleAbstract: We investigate the thermally induced cyclization of 1,2-bis(2-phenylethynyl)benzene on Au(111) usingPalabras claves:Autores:Alejandro Pérez Paz, Chen Y.C., Crommie M.F., de Oteyza D.G., Fischer F.R., Pedramrazi Z., Riss A., Rubio A., Tsai H.Z., Wickenburg S.Fuentes:googlescopus