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Listar Artículos (Química Física) por autor "Márquez Cruz, Antonio Marcial"
Mostrando ítems 1-18 de 18
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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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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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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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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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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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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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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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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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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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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 ...
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Origin of the vibrational shift of CO chemisorbed on Pt(111)
Illas, Francesc; Zurita, Silvia; Rubio, Jaime; Márquez Cruz, Antonio Marcial (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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Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin-orbit coupling effects
Márquez Cruz, Antonio Marcial; Pacheco, Laura C.; Fernández Sanz, Javier (Springer Verlag, 2017)We present in this work density functional theory calculations of the structural and electronic properties of (PbS)n ...
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Surface oxygen vacancies in gold based catalysts for CO oxidation
Romero Sarria, Francisca; Plata Ramos, José Javier; Laguna Espitia, Oscar Hernando; Márquez Cruz, Antonio Marcial; Centeno Gallego, Miguel Ángel; Fernández Sanz, Javier; Odriozola Gordón, José Antonio (RSC Publishing, 2014)Experimental catalytic activity measurements, Diffuse Reflectance Infrared Fourier Spectroscopy, and Density Functional ...
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Understanding the Photocatalytic Properties of Pt/CeOx/TiO2: Structural Effects on Electronic and Optical Properties
Plata Ramos, José Javier; Rodríguez Remesal, Elena; Graciani Alonso, Jesús; Márquez Cruz, Antonio Marcial; Rodríguez, J. A.; Fernández Sanz, Javier (Wiley, 2019-06-07)Ceria‐titania interfaces play a crucial role in different chemical processes but are especially promising for the ...
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Unraveling the role of chemical composition in the lattice thermal conductivity of oxychalcogenides as thermoelectric materials
Blancas, Ernesto J.; Plata Ramos, José Javier; Santana, Julia; Lemus Prieto, Felipe; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier (Royal Society of Chemistry, 2022-06)Oxychalcogenides represent a large chemical space with potential application as thermoelectric materials due to their low ...