Data

NameMárquez Cruz, Antonio Marcial
DepartmentQuímica Física
Knowledge areaQuímica Física
Professional categoryCatedrático de Universidad
E-mailRequest
           

  Statistics

  • Items

    22

  • Visits

    2260

  • Downloads

    4110

  Publications

 

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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, 2021-01-01)
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, 2019-06-07)
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

Fernández Sanz, Javier; Márquez Cruz, Antonio Marcial; Amaya Suárez, Javier (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 ...
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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, 2019-01-01)
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

Márquez Cruz, Antonio Marcial; Iglesias Rubio, Arián (2018-07-01)
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, 2018-01-01)
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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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, 2017-01-01)
Interfacial tension of some hydrocarbon/water systems, including a mixture of aliphatic and aromatic hydrocarbons, has ...
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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, 2017-01-01)
We present in this work density functional theory calculations of the structural and electronic properties of (PbS)n ...
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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, 2017-01-01)
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, 2017-01-01)
Because of the different components that constitute a quantum dots solar cells, QDSCs, and the difficulty of experimentally ...
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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, 2017-01-01)
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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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, 2014-01-01)
Experimental catalytic activity measurements, Diffuse Reflectance Infrared Fourier Spectroscopy, and Density Functional ...
PhD Thesis
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Ceria for all seasons

Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier; Plata Ramos, José Javier (2013-01-01)
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, 2012-01-01)
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, 2011-01-01)
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, 2005-01-01)
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, 2002-01-01)
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, 2001-01-01)
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, 1998-01-01)
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, 1995-01-01)
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

Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier; San Miguel Barrera, Miguel Ángel (1994-01-01)
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

Fernández Sanz, Javier; 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 ...