Browsing by Author "Márquez Cruz, Antonio Marcial"
Now showing items 1-20 of 25
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Final Degree Project
Aproximaciones computacionales en el diseño de fármacos derivados de la diarilurea basados en indazol como anticancerígenos
(2018-07)En el último siglo se ha producido un gran avance en cuanto a medicina se refiere. El conocimiento ...
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PhD Thesis
Ceria for all seasons
(2013)Within this chapter we have tried to highlight the importance, versatility and potential of ceria-based materials. We have ...
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Article
Charting the Lattice Thermal Conductivities of I-III-VI2Chalcopyrite Semiconductors
(American Chemical Society, 2022)Chalcopyrite-structured semiconductors have promising potential as low-cost thermoelectric materials, but their thermoelectric ...
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Article
Communication: Improving the density functional theoryU description of CeO 2 by including the contribution of the O 2p electrons
(American Institute of Physics Publising LLC, 2012)Density functional theory (DFT) based approaches within the local-density approximation or generalized gradient approximation ...
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Article
Comprehensive Experimental and Theoretical Study of the CO + NO Reaction Catalyzed by Au/Ni Nanoparticles
(American Chemical Society, 2019)The catalytic and structural properties of five different nanoparticle catalysts with varying Au/Ni composition were studied ...
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Article
Critical Role of Oxygen in Silver-Catalyzed Glaser-Hay Coupling on Ag(100) under Vacuum and in Solution on Ag Particles
(American Chemical Society, 2017)The essential role of oxygen in enabling heterogeneously catalyzed Glaser-Hay coupling of phenylacetylene on Ag(100) was ...
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Article
Effects of the capping ligands, linkers and oxide surface in the electron injection mechanism of copper sulfide Quantum Dots sensitized solar cells
(Royal Society of Chemistry, 2017)Because of the different components that constitute a quantum dots solar cells, QDSCs, and the difficulty of experimentally ...
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PhD Thesis
Estructura electrónica y molecular de carbenos y estannilenos de zinc: fototransposición carbeno-carbino de zinc
(1994)La química de los carbenos metálicos constituye un interesante campo de estudio dentro de la química organometálica debido ...
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PhD Thesis
Estudio teórico y experimental de la estructura electrónica de algunos carbonilos de metales de transición y análisis del enlace que establecen con metales representativos del grupo 14
(1991-02-18)La fotoquímica de los carbonilos de metales de transición y derivados es un campo en el que se ha venido desarrollando ...
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Article
First Principles Study of Nickel Complex with 1,3-dithiole-2-thione-4,5-dithiolate Ligands as Model Photosensitizers
(Springer Verlag, 2017)Dye-sensitized solar cells (DSSCs) have become in one important and promising technology in the photovoltaic field. The ...
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Article
Gold Nanoparticles on Yttrium Modified Titania: Support Properties and Catalytic Activity
(Baltzer Science Publishers, 2011)A series of titanium oxide catalysts modified with yttrium has been prepared by sol¿gel method and their structural ...
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Article
High-throughput screening of the thermoelastic properties of ultrahigh-temperature ceramics
(American Chemical Society, 2021)Ultrahigh-temperature ceramics (UHTCs) are a group of materials with high technological interest because of their applications ...
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Article
Host-guest interactions between cyclodextrins and surfactants with functional groups at the end of the hydrophobic tail
(Elsevier, 2017)The aim of this work was to investigate the influence of the incorporation of substituents at the end of the hydrophobic ...
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Article
Improving the activity of gold nanoparticles for the water-gas shift reaction using TiO2–Y2O3: an example of catalyst design
(The Royal Society of Chemistry, 2018)In the last ten years, there has been an acceleration in the pace at which new catalysts for the watergas shift reaction ...
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Article
Interaction of Pd with α-Al2O3(0001): A case study of modeling the metal-oxide interface on complex substrates
(American Physical Society, 2002)The Pd/α-Al2O3(0001) interface at low Pd coverage has been studied by a variety of theoretical methods and models at this ...
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Article
Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension
(Springer Verlag, 2017)Interfacial tension of some hydrocarbon/water systems, including a mixture of aliphatic and aromatic hydrocarbons, has ...
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Article
Optical absorption and nonradiative decay mechanism of E′ center in silica
(American Physical Society, 1998)We report ab initio configuration interaction calculations on the optical transitions of the E′ center, a hole trapped at ...
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Article
Optoelectronic properties of Ag2S/graphene and FeS2/ graphene nanostructures and interfaces: A density functional study including dispersion forces
(Springer, 2022)The optoelectronic properties of several Ag2S/graphene and FeS2/graphene nanostructures are examined through density ...
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Article
Origin of the vibrational shift of CO chemisorbed on Pt(111)
(American Institute of Physics Publising LLC, 1995)Ab initio self-consistent field and complete active space self-consistent field cluster-model wave functions have been ...
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PhD Thesis
Propiedades optoelectrónicas de óxidos y sulfuros metálicos
(2019-05-22)En esta tesis se ha llevado a cabo un estudio basado en la teoría del funcional de la densidad sobre las propiedades ...