NameMárquez Cruz, Antonio Marcial
DepartmentQuímica Física
Knowledge areaQuímica Física
Professional categoryCatedrático de Universidad
E-mailRequest
           
  • No. publications

    26

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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)
Oxychalcogenides represent a large chemical space with potential application as thermoelectric materials due to their low ...
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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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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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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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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)
Ceria‐titania interfaces play a crucial role in different chemical processes but are especially promising for the ...
PhD Thesis
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Propiedades optoelectrónicas de óxidos y sulfuros metálicos

Amaya Suárez, Javier; Fernández Sanz, Javier; Márquez Cruz, Antonio Marcial (2019)
En esta tesis se ha llevado a cabo un estudio basado en la teoría del funcional de la densidad sobre las propiedades ...
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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 ...
Final Degree Project
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Aproximaciones computacionales en el diseño de fármacos derivados de la diarilurea basados en indazol como anticancerígenos

Iglesias Rubio, Arián; Márquez Cruz, Antonio Marcial (2018)
En el último siglo se ha producido un gran avance en cuanto a medicina se refiere. El conocimiento ...
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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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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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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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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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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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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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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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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 ...
PhD Thesis
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Ceria for all seasons

Plata Ramos, José Javier; Márquez Cruz, Antonio Marcial; Fernández Sanz, 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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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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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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Role of vacancies in the structural stability of α-TiO: a first-principles study based on density-functional calculations

Graciani Alonso, Jesús; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier (American Physical Society, 2005)
Many transition-metal monoxides formally having an fcc rock-salt structure exhibit a relatively high degree of vacancies, ...
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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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The rys quadrature revisited: a novel formulation for the efficient computation of electron repulsion integrals over gaussian functions

Dupuis, Michel; Márquez Cruz, Antonio Marcial (American Institute of Physics Publising LLC, 2001)
A novel formulation of the Rys quadrature algorithm for the calculation of the electron repulsion integrals over Gaussian ...
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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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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 ...
PhD Thesis
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Estructura electrónica y molecular de carbenos y estannilenos de zinc: fototransposición carbeno-carbino de zinc

San Miguel Barrera, Miguel Ángel; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier (1994)
La química de los carbenos metálicos constituye un interesante campo de estudio dentro de la química organometálica debido ...
PhD Thesis
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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; Fernández Sanz, Javier (1991)
La fotoquímica de los carbonilos de metales de transición y derivados es un campo en el que se ha venido desarrollando ...