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Article(9)
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Journal of Physical Chemistry C(3)
ACS Omega(1)
International Journal of Modern Physics B(1)
Journal of Physical Chemistry Letters(1)
Journal of Physics Condensed Matter(1)
Combined Experimental and Theoretical Study of Methyl Acetoacetate Adsorption on Ni{100}
ArticleAbstract: The enantioselective hydrogenation of methyl acetoacetate (MAA) over modified Ni-based catalysts isPalabras claves:Autores:Bennett R.A., Bignardi L., Grau-Crespo R., Held G., Jorge Ontaneda, Tsaousis P.Fuentes:scopusAdsorption of Aspartic Acid on Ni{100}: A Combined Experimental and Theoretical Study
ArticleAbstract: Understanding the interaction of amino acids with metal surfaces is essential for the rational desigPalabras claves:Autores:Bennett R.A., Grau-Crespo R., Held G., Jorge Ontaneda, Large A., Quevedo W., Seymour J.M.Fuentes:scopusAdsorption of methyl acetoacetate at Ni{111}: Experiment and theory
ArticleAbstract: The hydrogenation of methyl acetoacetate (MAA) over modified Ni catalysts is one of the most importaPalabras claves:Autores:Cornish A., Grau-Crespo R., Held G., Jorge Ontaneda, Nicklin R.E.J., Roldan A.Fuentes:scopusGeometry of dopamine adsorption on rutile (110) surface
ArticleAbstract: Density functional theory (DFT) and generalized gradient approximation (GGA) have been employed to sPalabras claves:Adsorption, band-gap narrowing, DFT + U, dopamine, TiO rutile 2Autores:A. Stashans, Castillo P., D. Castillo Malla, Darwin Patricio Castillo Malla, J. Ontaneda Rojas, Jorge Ontaneda, Stashans A.Fuentes:googlerraaescopusElectronic Structure of Pd Multilayers on Re(0001): The Role of Charge Transfer
ArticleAbstract: Understanding the origin of the properties of metal-supported metal thin films is important for thePalabras claves:Autores:Bennett R.A., Grau-Crespo R., Jorge OntanedaFuentes:scopusDopamine 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