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Listar por autor "Márquez Cruz, Antonio Marcial"
Mostrando ítems 1-20 de 29
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Trabajo Fin de Grado
Aproximaciones computacionales en el diseño de fármacos derivados de la diarilurea basados en indazol como anticancerígenos
Iglesias Rubio, Arián (2018-07)En el último siglo se ha producido un gran avance en cuanto a medicina se refiere. El conocimiento ...
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Tesis Doctoral
Ceria for all seasons
Plata Ramos, José Javier (2013)Within this chapter we have tried to highlight the importance, versatility and potential of ceria-based materials. We have ...
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Artículo
Charting the Lattice Thermal Conductivities of I-III-VI2Chalcopyrite Semiconductors
Plata Ramos, José Javier; Posligua, Víctor; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier; Grau Crespo, Ricardo (American Chemical Society, 2022)Chalcopyrite-structured semiconductors have promising potential as low-cost thermoelectric materials, but their thermoelectric ...
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Artículo
Communication: Improving the density functional theoryU description of CeO 2 by including the contribution of the O 2p electrons
Plata Ramos, José Javier; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier (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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Artículo
Comprehensive Experimental and Theoretical Study of the CO + NO Reaction Catalyzed by Au/Ni Nanoparticles
Kyriakou, Georgios; Márquez Cruz, Antonio Marcial; Holgado, Juan Pedro; Taylor, Martin J.; Wheatley, Andrew E.H.; Mehta, Joshua P.; Fernández Sanz, Javier; Beaumont, Simon K.; Lambert, Richard M. (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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Artículo
Critical Role of Oxygen in Silver-Catalyzed Glaser-Hay Coupling on Ag(100) under Vacuum and in Solution on Ag Particles
Orozco, Noé; Kyriakou, Georgios; Beaumont, Simon K.; Fernández Sanz, Javier; Holgado, Juan P.; Taylor, Martin J.; Espinós Manzorro, Juan Pedro; Márquez Cruz, Antonio Marcial; Watson, David J.; Rodríguez González-Elipe, Agustín; Lambert, Richard M. (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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Artículo
Effects of the capping ligands, linkers and oxide surface in the electron injection mechanism of copper sulfide Quantum Dots sensitized solar cells
Amaya Suárez, Javier; Plata Ramos, José Javier; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier (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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Tesis Doctoral
Estructura electrónica y molecular de carbenos y estannilenos de zinc: fototransposición carbeno-carbino de zinc
San Miguel Barrera, Miguel Ángel (1994)La química de los carbenos metálicos constituye un interesante campo de estudio dentro de la química organometálica debido ...
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Tesis Doctoral
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
Márquez Cruz, Antonio Marcial (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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Artículo
First Principles Study of Nickel Complex with 1,3-dithiole-2-thione-4,5-dithiolate Ligands as Model Photosensitizers
Paes, L. W. C; Amaya Suárez, Javier; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier (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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Artículo
Gold Nanoparticles on Yttrium Modified Titania: Support Properties and Catalytic Activity
Plata Ramos, José Javier; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier; Sánchez Avellaneda, Rafael; Romero Sarria, Francisca; Domínguez Leal, María Isabel; Centeno Gallego, Miguel Ángel; Odriozola Gordón, José Antonio (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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Artículo
Harnessing the unusually strong improvement of thermoelectric performance of AgInTe2 with nanostructuring
Plata Ramos, José Javier; Blancas, Ernesto J.; Márquez Cruz, Antonio Marcial; Posligua, Víctor; Fernández Sanz, Javier; Grau Crespo, Ricardo (Royal Society of Chemistry, 2023-07-20)Nanostructuring is a well-established approach to improve the thermoelectric behavior of materials. However, its effectiveness ...
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Artículo
High-Throughput Prediction of the Thermal and Electronic Transport Properties of Large Physical and Chemical Spaces Accelerated by Machine Learning: Charting the ZT of Binary Skutterudites
Santana Andreo, Julia; Márquez Cruz, Antonio Marcial; Plata Ramos, José Javier; Blancas, Ernesto J.; González Sánchez, José Luis; Fernández Sanz, Javier; Nath, Pinku (American Chemical Society, 2024)Thermal and electronic transport properties are the keys to many technological applications of materials. Thermoelectric, ...
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Artículo
High-throughput screening of the thermoelastic properties of ultrahigh-temperature ceramics
Nath, Pinku; Plata Ramos, José Javier; Santana Andreo, Julia; Blancas, Ernesto J.; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier (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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Artículo
Host-guest interactions between cyclodextrins and surfactants with functional groups at the end of the hydrophobic tail
Martín, Victoria I.; Ostos Marcos, Francisco José; Angulo Álvarez, Manuel; Márquez Cruz, Antonio Marcial; López-Cornejo, María del Pilar; López López, Manuel; Carmona Asenjo, Ana Teresa; Moyá Morán, María Luisa (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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Artículo
Improving the activity of gold nanoparticles for the water-gas shift reaction using TiO2–Y2O3: an example of catalyst design
Plata Ramos, José Javier; Romero Sarria, Francisca; Amaya Suárez, Javier; Márquez Cruz, Antonio Marcial; Laguna Espitia, Oscar Hernando; Odriozola Gordón, José Antonio; Fernández Sanz, Javier (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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Artículo
Interaction of Pd with α-Al2O3(0001): A case study of modeling the metal-oxide interface on complex substrates
Gomes, José R. B.; Illas, Francesc; Cruz Hernández, Norge; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier (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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Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension
Rodríguez Remesal, Elena; Amaya Suárez, Javier; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier; Rincón, Cristina; Guitián, José (Springer Verlag, 2017)Interfacial tension of some hydrocarbon/water systems, including a mixture of aliphatic and aromatic hydrocarbons, has ...
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Artículo
Optical absorption and nonradiative decay mechanism of E′ center in silica
Pacchioni, Gianfranco; Ieranò, Gianluigi; Márquez Cruz, Antonio Marcial (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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Artículo
Optoelectronic properties of Ag2S/graphene and FeS2/ graphene nanostructures and interfaces: A density functional study including dispersion forces
Amaya Suárez, Javier; García Prieto, Cristina; Fernández Martínez, María Dolores; Rodríguez Remesal, Elena; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier (Springer, 2022)The optoelectronic properties of several Ag2S/graphene and FeS2/graphene nanostructures are examined through density ...