Perfil del autor: Márquez Cruz, Antonio Marcial
Datos institucionales
| Nombre | Márquez Cruz, Antonio Marcial |
| Departamento | Química Física |
| Área de conocimiento | Química Física |
| Categoría profesional | Catedrático de Universidad |
| Correo electrónico | Solicitar |
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Estadísticas
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Nº publicaciones
26
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Nº visitas
3645
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Nº descargas
7565
| Publicaciones |
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Artículo
  Unraveling the role of chemical composition in the lattice thermal conductivity of oxychalcogenides as thermoelectric materials
(Royal Society of Chemistry, 2022)
Oxychalcogenides represent a large chemical space with potential application as thermoelectric materials due to their low ... |
Artículo
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 ... |
Artículo
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 ... |
Artículo
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 ... |
Artículo
Understanding the Photocatalytic Properties of Pt/CeOx/TiO2: Structural Effects on Electronic and Optical Properties
(Wiley, 2019)
Ceria‐titania interfaces play a crucial role in different chemical processes but are especially promising for the ... |
Tesis Doctoral
Propiedades optoelectrónicas de óxidos y sulfuros metálicos
(2019)
En esta tesis se ha llevado a cabo un estudio basado en la teoría del funcional de la densidad sobre las propiedades ... |
Artículo
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 ... |
Trabajo Fin de Grado
Aproximaciones computacionales en el diseño de fármacos derivados de la diarilurea basados en indazol como anticancerígenos
(2018)
En el último siglo se ha producido un gran avance en cuanto a medicina se refiere. El conocimiento ... |
Artículo
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 ... |
Artículo
Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin-orbit coupling effects
(Springer Verlag, 2017)
We present in this work density functional theory calculations of the structural and electronic properties of (PbS)n ... |
Artículo
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 ... |
Artículo
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 ... |
Artículo
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 ... |
Artículo
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 ... |
Artículo
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 ... |
Artículo
Surface oxygen vacancies in gold based catalysts for CO oxidation
(RSC Publishing, 2014)
Experimental catalytic activity measurements, Diffuse Reflectance Infrared Fourier Spectroscopy, and Density Functional ... |
Tesis Doctoral
Ceria for all seasons
(2013)
Within this chapter we have tried to highlight the importance, versatility and potential of ceria-based materials. We have ... |
Artículo
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 ... |
Artículo
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 ... |
Artículo
Role of vacancies in the structural stability of α-TiO: a first-principles study based on density-functional calculations
(American Physical Society, 2005)
Many transition-metal monoxides formally having an fcc rock-salt structure exhibit a relatively high degree of vacancies, ... |
Artículo
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 ... |
Artículo
The rys quadrature revisited: a novel formulation for the efficient computation of electron repulsion integrals over gaussian functions
(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 ... |
Artículo
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 ... |
Artículo
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 ... |
Tesis Doctoral
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 ... |
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
(1991)
La fotoquímica de los carbonilos de metales de transición y derivados es un campo en el que se ha venido desarrollando ... |