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Article(14)
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Journal of Physical Chemistry C(2)
Physical Review A - Atomic, Molecular, and Optical Physics(2)
Physical Review B - Condensed Matter and Materials Physics(2)
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Ingeniería y operaciones afines(4)
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Ciencia de materiales(11)
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Ab 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:googlescopusDensity functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project
ArticleAbstract: We present a computational screening study of ternary metal borohydrides for reversible hydrogen stoPalabras claves:Autores:Adamska L., Andersin J., Baran J.D., Barmparis G.D., Bell F., Bezanilla A.L., Bjork J., Björketun M.E., Bleken F., Bork N., Buchter F., Bürkle M., Burton P.D., Buus B.B., Calborean A., Calle-Vallejo F., Casolo S., Chandler B.D., Chi D.H., Czekaj I., Datta S., Datye A., Delariva A., Despoja V., Dobrin S., Duak M., Duncan John Mowbray, Engelund M., Ferrighi L., Frondelius P., Fu Q., Fuentes A., Fürst J., García-Fuente A., Gavnholt J., Goeke R., Gudmundsdottir S., Hammond K.D., Hansen H.A., Hibbitts D., Hobi E., Howalt J.G., Hruby S.L., Hummelshøj J.S., Huth A., Isaeva L., Jelic J., Jensen I.J.T., Jiang T., Kacprzak K.A., Kelkkanen A., Kelsey D., Kesanakurthi D.S., Kleis J., Klüpfel P.J., Konstantinov I., Korytar R., Koskinen P., Krishna C., Kunkes E., Landis D.D., Larsen A.H., Lastra J.M.G., Lin H., Lopez-Acevedo O., Mantega M., Martínez J.I., Mesa I.N., Mortensen J.J., Mrdal J.S.G., Natanzon Y., Nistor A., Olsen T., Park H., Pedroza L.S., Petzold V., Plaisance C., Rasmussen J.A., Ren H., Rizzi M., Ronco A.S., Rostgaard C., Saadi S., Salguero L.A., Santos E.J.G., Schoenhalz A.L., Shen J., Smedemand M., Stausholm-Møller O.J., Stibius M., Strange M., Su H.B., Tekin A., Temel B., Toftelund A., Tripkovic V., Vanin M., Viswanathan V., Vojvodic A., Voss J.Fuentes:googlescopusDynamic interactions of fast ions with multiwalled carbon nanotubes
ArticleAbstract: We use a two-fluid hydrodynamic model to describe the dielectric response of the σ and π electron syPalabras claves:carbon nanotubes, Hydrodynamic model, Image potential, Plasmon excitation, Stopping powerAutores:Chung S., Duncan John Mowbray, Goodman F.O., Misković Z.L., Wang Y.N.Fuentes:googlescopusLCAO-TDDFT-k-ω : Spectroscopy in the optical limit
ArticleAbstract: Understanding, optimizing, and controlling the optical absorption process, exciton gemination, and ePalabras claves:Autores:Camilo Zamora-Ledezma, Despoja V., Duncan John Mowbray, Lyon K., María Rosa Preciado-RivasFuentes:scopusQuantum-ionic features in the absorption spectra of homonuclear diatomic molecules
ArticleAbstract: We show that additional features can emerge in the linear absorption spectra of homonuclear diatomicPalabras claves:Autores:Cardamone D., Crawford-Uranga A., Duncan John MowbrayFuentes:googlescopusQuasiparticle spectra and excitons of organic molecules deposited on substrates: G 0 W 0 -BSE approach applied to benzene on graphene and metallic substrates
ArticleAbstract: We present an alternative methodology for calculating the quasiparticle energy, energy loss, and optPalabras claves:Autores:Despoja V., Duncan John Mowbray, Lončarić I., Marušić L.Fuentes:googlescopusOptical Absorption Spectra and Excitons of Dye-Substrate Interfaces: Catechol on TiO<inf>2</inf>(110)
ArticleAbstract: Optimizing the photovoltaic efficiency of dye-sensitized solar cells (DSSC) based on staggered gap hPalabras claves:Autores:Duncan John Mowbray, Migani A.Fuentes:googlescopusOptical absorption and energy loss spectroscopy of single-walled carbon nanotubes
ArticleAbstract: The recent development of efficient chirality sorting techniques has opened the way to the use of siPalabras claves:Autores:Duncan John Mowbray, María Rosa Preciado-Rivas, Victor Alexander Torres-SánchezFuentes:scopusScanning 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:googlescopusTDDFT study of time-dependent and static screening in graphene
ArticleAbstract: Time-dependent density functional theory (TDDFT) within the random phase approximation (RPA) is usedPalabras claves:Autores:Despoja V., Duncan John Mowbray, Maruić L., Vlahović D.Fuentes:googlescopus