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Dopamine Adsorption on Rutile TiO<inf>2</inf>(110): Geometry, Thermodynamics, and Core-Level Shifts from First Principles
ArticleAbstract: The modification of the rutile TiO2(110) surface with dopamine represents the best example of the fuPalabras claves:Autores:Fernando Javier Torres, Joana Bustamante, Jorge Ontaneda, Noemi Cadmen, Richard RiveraFuentes:scopusDouble-well potential energy surface in the interaction between h-BN and Ni(111)
ArticleAbstract: Density functional theory calculations with non-local correlation functionals, properly accounting fPalabras claves:Autores:Grau-Crespo R., Illas F., Jorge Ontaneda, Viñes F.Fuentes:scopusOrigin of the monolayer Raman signature in hexagonal boron nitride: A first-principles analysis
ArticleAbstract: Monolayers of hexagonal boron nitride (h-BN) can in principle be identified by a Raman signature, coPalabras claves:density functional theory, hexagonal boron nitride, negative thermal expansion, RamanAutores:Grau-Crespo R., Jorge Ontaneda, Singh A., Waghmare U.Fuentes:scopusPolaron-Adsorbate Coupling at the TiO<inf>2</inf>(110)-Carboxylate Interface
ArticleAbstract: Understanding how adsorbates influence polaron behavior is of fundamental importance in describing tPalabras claves:Autores:Fielding H.H., Grau-Crespo R., Jorge Ontaneda, Selloni A., Tanner A.J., Thornton G., Wen B., Zhang Y.Fuentes:scopus