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Browsing Química Física by Author "Odriozola Gordón, José Antonio"
Now showing items 1-7 of 7
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Article
Effects of nonstoichiometry in the melting process of Y2O3 from molecular dynamics simulations
Álvarez, Luis Javier; San Miguel, Miguel Ángel; Odriozola Gordón, José Antonio (American Physical Society, 1999)Molecular dynamics simulations in the microcanonical ensemble of liquid yttrium oxide were performed at a temperature of ...
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Article
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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Article
Molecular-dynamics simulations of liquid aluminum oxide
San Miguel Barrera, Miguel Ángel; Fernández Sanz, Javier; Álvarez, Luis Javier; Odriozola Gordón, José Antonio (American Physical Society, 1998)The total and partial radial distribution functions g(r) and the corresponding structure factors S(q) were calculated based ...
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Article
Molecular-dynamics simulations of premelting processes in Cr2O3
San Miguel Barrera, Miguel Ángel; Fernández Sanz, Javier; Álvarez, Luis Javier; Odriozola Gordón, José Antonio (American Physical Society, 1998)Molecular-dynamics simulations of the (0001) surface Of Cr2O3 were carried out in the [300-2800 K] range of temperatures ...
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PhD Thesis
Simulación mediante dinámica molecular de óxidos metálicos en materiales refractarios
San Miguel Barrera, Miguel Ángel (1998)El objetivo de esta memoria se centra en la obtención de una metodología que permita simular las propiedades estructurales ...
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Article
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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Article
Surface structure of cubic aluminum oxide
Álvarez, Luis Javier; León, Luis Eduardo; Fernández Sanz, Javier; Capitán, María José; Odriozola Gordón, José Antonio (American Institute of Physics Publising LLC, 1994)Molecular-dynamics simulations using a Pauling type pairwise potential have been carried out in order to study the structure ...