Data

NameFernández Sanz, Javier
DepartmentQuímica Física
Knowledge areaQuímica Física
Professional categoryCatedrático de Universidad
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  Statistics

  • Items

    50

  • Visits

    4954

  • Downloads

    7321

  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 ...
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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 ...
PhD Thesis
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Electronic and structural properties of metal chalcogenides quantum dots. A theoretical study based on first-principles calculations

Fernández Sanz, Javier; Nadler, Roger (2014-01-17)
En esta tesis se presenta resultados de puntos cuánticos (PCs) que se ha descrito a través de métodos ab-initio. Se ...
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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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Effect of dispersion correction on the Au(1 1 1)-H2O interface: A first-principles study

Nadler, Roger; Nadler, Roger; Fernández Sanz, Javier (AIP Publishing, 2012-09-01)
A theoretical study of the H2O-Au(1 1 1) interface based on first principles density functional theory (DFT) calculations ...
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Molecular modification of coumarin dyes for more efficient dye sensitized solar cells

Sánchez de Armas, María Rocío; Sánchez de Armas, María Rocío; San Miguel Barrera, Miguel Ángel; Oviedo López, Jaime; Fernández Sanz, Javier (AIP Publishing, 2012-05-01)
In this work, new coumarin based dyes for dye sensitized solar cells (DSSC) have been designed by introducing several ...
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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 ...
PhD Thesis
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Modificación de las propiedades de los óxidos de Titanio y de Cerio mediante dopado con carbono y nitrógeno. Influencia sobre la interacción metal-soporte

Fernández Sanz, Javier; Ortega García, Yanaris (2012-01-01)
En nuestro trabajo nos centramos en el estudio de dos familias de óxidos con propiedades de gran interés fotocatalítico, ...
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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 ...
PhD Thesis
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Simulación de la actividad del colorante en el proceso de captación de energía en celdas solares sensibilizadas

Oviedo López, Jaime; Fernández Sanz, Javier; San Miguel Barrera, Miguel Ángel; Sánchez de Armas, María Rocío (2010-07-19)
En este trabajo se han estudiado mediante métodos cuánticos que se describen en el capítulo 1 diferentes aspectos relacionados ...
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A theoretical insight into the catalytic effect of a mixed-metal oxide at the nanometer level: The case of the highly active metal/CeOx/TiO2(110) catalysts

Fernández Sanz, Javier; Graciani Alonso, Jesús; Plata Ramos, José Javier; Fernández Sanz, Javier; Liu, Ping; Rodríguez, José A. (AIP Publishing, 2010-03-01)
The structural and electronic properties of CeOx species supported on the rutile TiO2 110 surface have been examined by ...
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On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111)

Illas, Francesc; Branda, María Marta; Castellani, Norberto J.; Grau-Crespo, Ricardo; Leeuw, Nora H. de; Cruz Hernández, Norge; Fernández Sanz, Javier; Neyman, Konstantin M.; Illas, Francesc (AIP Publishing, 2009-09-01)
The electronic structure and oxidation state of atomic Au adsorbed on a perfect CeO2(111) surface have been investigated ...
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Changing the physical and chemical properties of titanium oxynitrides TiN1-x Ox by changing the composition

Graciani Alonso, Jesús; Hamad, Said; Fernández Sanz, Javier (American Physical Society, 2009-01-01)
The stability and structural properties of titanium oxynitrides, TiN1-x Ox, of different compositions are theoretically ...
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High catalytic activity of Au/CeO x/TiO 2(110) controlled by the nature of the mixed-metal oxide at the nanometer level

Park, Joon B.; Graciani Alonso, Jesús; Evans, Jaime; Stacchiola, Dario; Ma, Shuguo; Liu, Ping; Nambu, Akira; Fernández Sanz, Javier; Hrbek, Jan; Rodríguez, José A. (National Academy of Sciences, 2009-01-01)
Mixed-metal oxides play a very important role in many areas of chemistry, physics, materials science, and geochemistry. ...
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Effect of on-site Coulomb repulsion term U on the band-gap states of the reduced rutile (110) TiO2 surface

Jiménez Calzado, Carmen; Cruz Hernández, Norge; Fernández Sanz, Javier (American Physical Society, 2008-01-01)
We present a study concerning the effect of the on site d-d Coulomb interaction energy U on the band-gap states of ...
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Influence of temperature on the interaction between Pd clusters and the TiO2 (110) surface

San Miguel Barrera, Miguel Ángel; Oviedo López, Jaime; Fernández Sanz, Javier (American Physical Review, 2007-08-06)
The behavior of a Pd nanocluster on the rutile TiO2 (110) surface has been analyzed by extensive first principles molecular ...
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Interaction of oxygen with TiN (001): N↔O exchange and oxidation process

Fernández Sanz, Javier; Graciani Alonso, Jesús; Fernández Sanz, Javier; Asaki, T.; Nakamura, K.; Rodríguez, José A. (AIP Publishing, 2007-06-01)
This work presents a detailed experimental and theoretical study of the oxidation of TiN(001) using a combination of ...
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N doping of TiO 2(110) Photoemission and density-functional studies

Fernández Sanz, Javier; Nambu, Akira; Graciani Alonso, Jesús; Rodríguez, José A.; Wu, Qin; Fujita, E.; Fernández Sanz, Javier (AIP Publishing, 2006-09-01)
The electronic properties of N-doped rutile TiO2(110) have been investigated using synchrotron-based photoemission and ...
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The constrained space orbital variation analysis for periodic ab initio calculations

Fernández Sanz, Javier; Cruz Hernández, Norge; Zicovich-Wilson, Claudio Marcelo; Fernández Sanz, Javier (AIP Publishing, 2006-05-01)
The constrained space orbital variation (CSOV) method for the analysis of the interaction energy has been implemented in ...
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First-principles calculations of structural and electronic properties of monoclinic hafnia surfaces

Mukhopadhyay, Atashi B.; Fernández Sanz, Javier; Musgrave, Charles B. (American Physical Society, 2006-01-01)
We have carried out a systematic theoretical study of the surfaces of monoclinic hafnia (Hf O2) using plane waves and ...
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Proposal for a modified Møller-Plesset perturbation theory

Cabo, Alejandro; Claro, Francisco; Menéndez-Proupin, Eduardo; Cruz Hernández, Norge; Fernández Sanz, Javier (American Physical Society, 2006-01-01)
A modified version of the Møller-Plesset approach for obtaining the correlation energy associated with a Hartree-Fock ...
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Interaction potentials from periodic density-functional theory calculations: Molecular-dynamics simulations of Au clusters deposited on the TiN (001) surface

Fernández Sanz, Javier; Cruz Hernández, Norge; Fernández Sanz, Javier (AIP Publishing, 2005-12-01)
Molecular-dynamics simulations of gold particles deposited on a TiN 001 surface have been accounted for through classical ...
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Mechanism of Cu deposition on the α−Al2O3 (0001) surface

Fernández Sanz, Javier; Cruz Hernández, Norge (American Physical Society, 2005-01-14)
The growth mechanism of the Cu/α−Al2O3 (0001) interface is studied by first-principles molecular-dynamics simulations as ...
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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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Oxygen vacancies on TiO2 (110) from first principles calculations

Oviedo López, Jaime; San Miguel Barrera, Miguel Ángel; Fernández Sanz, Javier (AIP Publishing, 2004-10-01)
We have carried out a systematic study of oxygen vacancy formation on the TiO2 ~110! surface by means of plane-wave ...
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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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Surface model and exchange-correlation functional effects on the description of Pd/α-Al2O3(0001)

Gomes, José R. B.; Illas, Francesc; Cruz Hernández, Norge; Fernández Sanz, Javier; Wander, A.; Harrison, Nicholas M. (AIP Publishing, 2002-01-01)
The interaction of Pd with the Al-terminated α-Al2O3(0001) surface has been investigated using an embedded cluster model ...
PhD Thesis
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Adsorción de metales sobre óxidos y nitruros metálicos

Fernández Sanz, Javier; Cruz Hernández, Norge (2001-01-01)
La deposición de metales sobre soportes inertes constituye uno de los métodos más eficaces para preparar nuevos materiales ...
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Ab initio group model potentials including electron correlation effects

Cruz Hernández, Norge; Fernández Sanz, Javier (AIP Publishing, 2000-10-01)
A method for determination of ab initio group model potentials, with the intention of describing the effects of a whole ...
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Accurate ab initio determination of magnetic interactions and hopping integrals in La2-xSrxCuO4 systems

Jiménez Calzado, Carmen; Fernández Sanz, Javier; Malrieu, J.P. (American Institute of Physics Publising LLC, 2000-01-01)
The nature of magnetic interactions and electron transfer processes in La22xSrxCuO4 systems are studied, by means of an ...
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Local character of magnetic coupling in ionic solids

Moreira, I. P. R.; Illas, Francesc; Jiménez Calzado, Carmen; Fernández Sanz, Javier; Malrieu, J.P.; Ben Amor, Nadia; Maynau, Daniel (American Physical Society, 1999-01-01)
Magnetic interactions in ionic solids are studied using parameter-free methods designed to provide accurate energy differences ...
PhD Thesis
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Desarrollo y aplicación de métodos teóricos en el estudio de reacciones de transferencia electrónica en sistemas de valencia mixta

Fernández Sanz, Javier; Jiménez Calzado, Carmen (1998-05-08)
La Memoria está organizada en seis capítulos y dos apéndices. En el Capítulo 1, se presenta una breve introducción a las ...
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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, 1998-01-01)
The total and partial radial distribution functions g(r) and the corresponding structure factors S(q) were calculated based ...
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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, 1998-01-01)
Molecular-dynamics simulations of the (0001) surface Of Cr2O3 were carried out in the [300-2800 K] range of temperatures ...
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Molecular-dynamics simulations of (NaO2)x(SiO2)1-x glasses: Relation between distribution and diffusive behavior of Na atoms

Oviedo López, Jaime; Fernández Sanz, Javier (American Physical Society, 1998-01-01)
Molecular-dynamics simulations of sodium silicate glasses in a range of alkali concentration going from 1.8% to 33.33% ...
PhD Thesis
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Simulación mediante dinámica molecular de óxidos metálicos en materiales refractarios

Fernández Sanz, Javier; Odriozola Gordón, José Antonio; San Miguel Barrera, Miguel Ángel (1998-01-01)
El objetivo de esta memoria se centra en la obtención de una metodología que permita simular las propiedades estructurales ...
Minor Thesis
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Métodos Ab Initio aplicados al cálculo del elemento matriz de transferencia eléctrónica en compuestos de valencia mixta Cu (I)-Cu(II)

Fernández Sanz, Javier; Jiménez Calzado, Carmen (1995-01-01)
La omnipresencia e importancia de las reacciones de transferencia electrónica que se dan en la naturaleza han motivado que ...
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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, 1994-01-01)
Molecular-dynamics simulations using a Pauling type pairwise potential have been carried out in order to study the structure ...
PhD Thesis
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Descripción Mecanocuántica de Fenómenos Locales : Adsorción e Interacciones Magnéticas en Sólidos Iónicos

Fernández Sanz, Javier; Mejías Romero, José Antonio (1994-01-01)
Un gran número de procesos en sistemas con muchos electrones dependen de las interacciones que ocurren en un pequeño grupo ...
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
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 ...