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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)
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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:scopusTDDFT 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:googlescopusTailoring a Molecule's Optical Absorbance Using Surface Plasmonics
ArticleAbstract: Understanding the interaction of light with molecules physisorbed on substrates is a fundamental proPalabras claves:Autores:Despoja V., Duncan John MowbrayFuentes:googlescopusTime-dependent density-functional theory of strong-field ionization of atoms by soft x rays
ArticleAbstract: We demonstrate the capabilities of time-dependent density functional theory (TDDFT) for strong-fieldPalabras claves:Autores:Crawford-Uranga A., De Giovannini U., Duncan John Mowbray, Karamatskos E.T., Kurth S., Lambropoulos P., Markellos D., Nikolopoulos G.M., Oliveira M.J.T., Räsänen E., Rubio A.Fuentes:googlescopusUnderstanding energy-level alignment in donor-acceptor/metal interfaces from core-level shifts
ArticleAbstract: The molecule/metal interface is the key element in charge injection devices. It can be generally defPalabras claves:energy-level alignment, Fermi-level pinning, metal-organic interfaces, molecular blends, vacuum-level pinning, XPSAutores:Borghetti P., Cabellos J.L., de Oteyza D.G., Duncan John Mowbray, El-Sayed A., Floreano L., Goiri E., Lovat G., Ortega J.E., Rogero C., Rubio A., Wakayama Y.Fuentes:googlescopusUnderstanding the Electron-Doping Mechanism in Potassium-Intercalated Single-Walled Carbon Nanotubes
ArticleAbstract: Single-walled carbon nanotubes (SWCNTs) can be doped with potassium, similar to graphite, leading toPalabras claves:Autores:Duncan John Mowbray, Hauke F., Hirsch A., Julio C. Chacón-Torres, Kröckel C., María Rosa Preciado-Rivas, Reich S., 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:googlescopus