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Journal of Physical Chemistry C(4)
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Charting the Lattice Thermal Conductivities of I-III-VI<inf>2</inf>Chalcopyrite Semiconductors
ArticleAbstract: Chalcopyrite-structured semiconductors have promising potential as low-cost thermoelectric materialsPalabras claves:Autores:Grau-Crespo R., Márquez A.M., Plata J.J., Sanz J.F., Víctor PosliguaFuentes:scopusCombined 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:scopusBand Structures of Periodic Porphyrin Nanostructures
ArticleAbstract: Recent progress in the synthesis of π-conjugated porphyrin arrays of different shapes and dimensionaPalabras claves:Autores:Anderson H., Aziz A., Grau-Crespo R., Haver R., Peeks M., Víctor PosliguaFuentes: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:scopusElectronic 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:scopusEngineering the electronic and optical properties of 2D porphyrin-paddlewheel metal-organic frameworks
ArticleAbstract: Metal-organic frameworks (MOFs) are promising photocatalytic materials due to their high surface arePalabras claves:artificial photosynthesis, Chlorin, density functional theory simulations, Metal-organic frameworks, photocatalysis, Porphyrin, time-dependent DFT simulationsAutores:Aziz A., Grau-Crespo R., Hamad S., Otero R.C., Pandya D., Rivera M., Víctor PosliguaFuentes: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