NameFernández Sanz, Javier
DepartmentQuímica Física
Knowledge areaQuímica Física
Professional categoryCatedrático de Universidad
E-mailRequest
           
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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; Amaya Suárez, Javier; García Prieto, Cristina; García Prieto, Cristina; Fernández Martínez, María Dolores; Fernández Martínez, María Dolores; Rodríguez Remesal, Elena; Rodríguez Remesal, Elena; Márquez Cruz, Antonio Marcial; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier; 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; Plata Ramos, José Javier; Posligua, Víctor; Posligua, Víctor; Márquez Cruz, Antonio Marcial; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier; Fernández Sanz, Javier; Grau Crespo, Ricardo; Grau Crespo, Ricardo (American Chemical Society, 2022)
Chalcopyrite-structured semiconductors have promising potential as low-cost thermoelectric materials, but their thermoelectric ...
PhD Thesis
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Diseño computacional de catalizadores: efecto promotor del potasio en la reacción de WGS sobre sistemas metálicos, óxidos y mixtos

Graciani Alonso, Jesús; Graciani Alonso, Jesús; Fernández Sanz, Javier; Fernández Sanz, Javier; Rodríguez Remesal, Elena; Rodríguez Remesal, Elena (2021)
En este trabajo se ha profundizado en el estudio del diseño de nuevos catalizadores para la reacción de desplazamiento de ...
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Understanding the active sites of boron nitride for CWPO: An experimental and computational approach

Quintanilla, A.; Quintanilla, A.; Vega, G.; Vega, G.; Carbajo, J.; Carbajo, J.; Casas, J. A.; Casas, J. A.; Lei, Y.; Lei, Y.; Fujisawa, K.; Fujisawa, K.; Fernández Sanz, Javier; Fernández Sanz, Javier (Elsevier, 2021)
Hexagonal boron nitride (h-BN) has been explored as a catalyst for degrading persistent organic pollutants in wastewater ...
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High-throughput screening of the thermoelastic properties of ultrahigh-temperature ceramics

Nath, Pinku; Nath, Pinku; Plata Ramos, José Javier; Plata Ramos, José Javier; Santana Andreo, Julia; Santana Andreo, Julia; Blancas, Ernesto J.; Blancas, Ernesto J.; Márquez Cruz, Antonio Marcial; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier; 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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Adsorption and activation of CO2 on Pt/CeOx/TiO2(110): Role of the Pt-CeOx interface

Grinter, David C.; Grinter, David C.; Graciani Alonso, Jesús; Graciani Alonso, Jesús; Palomino, Robert M.; Palomino, Robert M.; Xu, Fang; Xu, Fang; Waluyo, Iradwikanari; Waluyo, Iradwikanari; Fernández Sanz, Javier; Fernández Sanz, Javier; Senanayake, Sanjaya D.; Senanayake, Sanjaya D.; Rodríguez, José A.; Rodríguez, José A. (Elsevier, 2021)
The adsorption and dissociation of CO2 on TiO2(110), CeOx/TiO2(110) and Pt/CeOx/TiO2(110) surfaces has been examined using ...
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Understanding the Photocatalytic Properties of Pt/CeOx/TiO2: Structural Effects on Electronic and Optical Properties

Plata Ramos, José Javier; Plata Ramos, José Javier; Rodríguez Remesal, Elena; Rodríguez Remesal, Elena; Graciani Alonso, Jesús; Graciani Alonso, Jesús; Márquez Cruz, Antonio Marcial; Márquez Cruz, Antonio Marcial; Rodríguez, J. A.; Rodríguez, J. A.; Fernández Sanz, Javier; 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

Fernández Sanz, Javier; Fernández Sanz, Javier; Márquez Cruz, Antonio Marcial; Márquez Cruz, Antonio Marcial; Amaya Suárez, Javier; Amaya Suárez, Javier (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; Kyriakou, Georgios; Márquez Cruz, Antonio Marcial; Márquez Cruz, Antonio Marcial; Holgado, Juan Pedro; Holgado, Juan Pedro; Taylor, Martin J.; Taylor, Martin J.; Wheatley, Andrew E.H.; Wheatley, Andrew E.H.; Mehta, Joshua P.; Mehta, Joshua P.; Fernández Sanz, Javier; Fernández Sanz, Javier; Beaumont, Simon K.; Beaumont, Simon K.; Lambert, Richard M.; Lambert, Richard M. (American Chemical Society, 2019)
The catalytic and structural properties of five different nanoparticle catalysts with varying Au/Ni composition were studied ...
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Water-Gas Shift Reaction on K/Cu(111) and Cu/K/TiO2(110) Surfaces: Alkali Promotion of Water Dissociation and Production of H2

Rodriguez, José A.; Rodriguez, José A.; Rodríguez Remesal, Elena; Rodríguez Remesal, Elena; Ramírez, Pedro J.; Ramírez, Pedro J.; Orozco, Ivan; Orozco, Ivan; Liu, Zongyuan; Liu, Zongyuan; Graciani Alonso, Jesús; Graciani Alonso, Jesús; Senanayake, Sanjaya D.; Senanayake, Sanjaya D.; Fernández Sanz, Javier; Fernández Sanz, Javier (American Chemical Society, 2019)
The addition of potassium atoms to Cu(111) and Cu/TiO2(110) surfaces substantially enhances the rate for water dissociation ...
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Nanoimaging of Organic Charge Retention Effects: Implications for Nonvolatile Memory, Neuromorphic Computing, and High Dielectric Breakdown Devices

Zhang, Yingjie; Zhang, Yingjie; Kang, Jun; Kang, Jun; Pluchery, Olivier; Pluchery, Olivier; Caillard, Louis; Caillard, Louis; Chabal, Yves J.; Chabal, Yves J.; Wang, Lin-Wang; Wang, Lin-Wang; Fernández Sanz, Javier; Fernández Sanz, Javier; Salmeron, Miquel; Salmeron, Miquel (American Chemical Society, 2019)
While a large variety of organic and molecular materials have been found to exhibit charge memory effects, the underlying ...
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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; Plata Ramos, José Javier; Romero Sarria, Francisca; Romero Sarria, Francisca; Amaya Suárez, Javier; Amaya Suárez, Javier; Márquez Cruz, Antonio Marcial; Márquez Cruz, Antonio Marcial; Laguna Espitia, Oscar Hernando; Laguna Espitia, Oscar Hernando; Odriozola Gordón, José Antonio; Odriozola Gordón, José Antonio; Fernández Sanz, Javier; 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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Critical Role of Oxygen in Silver-Catalyzed Glaser-Hay Coupling on Ag(100) under Vacuum and in Solution on Ag Particles

Orozco, Noé; Orozco, Noé; Kyriakou, Georgios; Kyriakou, Georgios; Beaumont, Simon K.; Beaumont, Simon K.; Fernández Sanz, Javier; Fernández Sanz, Javier; Holgado, Juan P.; Holgado, Juan P.; Taylor, Martin J.; Taylor, Martin J.; Espinós Manzorro, Juan Pedro; Espinós Manzorro, Juan Pedro; Márquez Cruz, Antonio Marcial; Márquez Cruz, Antonio Marcial; Watson, David J.; Watson, David J.; Rodríguez González-Elipe, Agustín; Rodríguez González-Elipe, Agustín; Lambert, Richard M.; 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; Paes, L. W. C; Amaya Suárez, Javier; Amaya Suárez, Javier; Márquez Cruz, Antonio Marcial; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier; 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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Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin-orbit coupling effects

Márquez Cruz, Antonio Marcial; Márquez Cruz, Antonio Marcial; Pacheco, Laura C.; Pacheco, Laura C.; Fernández Sanz, Javier; 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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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; Amaya Suárez, Javier; Plata Ramos, José Javier; Plata Ramos, José Javier; Márquez Cruz, Antonio Marcial; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier; 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; Rodríguez Remesal, Elena; Amaya Suárez, Javier; Amaya Suárez, Javier; Márquez Cruz, Antonio Marcial; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier; Fernández Sanz, Javier; Rincón, Cristina; Rincón, Cristina; Guitián, José; 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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Visible Light-Driven H2 Production over Highly Dispersed Ruthenia on Rutile TiO2 Nanorods

Nguyen-Phan, Thuy Duong; Nguyen-Phan, Thuy Duong; Luo, Si; Luo, Si; Vovchok, Dimitriy; Vovchok, Dimitriy; Llorca, Jordi; Llorca, Jordi; Graciani Alonso, Jesús; Graciani Alonso, Jesús; Fernández Sanz, Javier; Fernández Sanz, Javier; Sallis, Shawn; Sallis, Shawn; Xu, Wenqian; Xu, Wenqian; Bai, Jianming; Bai, Jianming; Rodriguez, José A.; Rodriguez, José A. (American Chemical Society, 2016)
The immobilization of miniscule quantities of RuO2 (∼0.1%) onto one-dimensional (1D) TiO2 nanorods (NRs) allows H2 evolution ...
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Cu Deposited on CeOx-Modified TiO2(110): Synergistic Effects at the Metal-Oxide Interface and the Mechanism of the WGS Reaction

Plata Ramos, José Javier; Plata Ramos, José Javier; Graciani Alonso, Jesús; Graciani Alonso, Jesús; Evans, Jaime; Evans, Jaime; Rodriguez, José A.; Rodriguez, José A.; Fernández Sanz, Javier; Fernández Sanz, Javier (American Chemical Society, 2016)
Experimental techniques and DFT calculations have been combined to study and compare the effect of the metal-substrate ...
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Potassium and Water Coadsorption on TiO2(110): OH-Induced Anchoring of Potassium and the Generation of Single-Site Catalysts

Grinter, David C.; Grinter, David C.; Rodríguez Remesal, Elena; Rodríguez Remesal, Elena; Luo, Si; Luo, Si; Evans, Jaime; Evans, Jaime; Senanayake, Sanjaya D.; Senanayake, Sanjaya D.; Stacchiola, Dario J.; Stacchiola, Dario J.; Graciani Alonso, Jesús; Graciani Alonso, Jesús; Fernández Sanz, Javier; Fernández Sanz, Javier; Rodriguez, José A.; Rodriguez, José A. (American Chemical Society, 2016)
Potassium deposition on TiO2(110) results in reduction of the substrate and formation of loosely bound potassium species ...
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Inverse Oxide/Metal Catalysts in Fundamental Studies and Practical Applications: A Perspective of Recent Developments

Rodriguez, José A.; Rodriguez, José A.; Liu, Ping; Liu, Ping; Graciani Alonso, Jesús; Graciani Alonso, Jesús; Senanayake, Sanjaya D.; Senanayake, Sanjaya D.; Grinter, David C.; Grinter, David C.; Stacchiola, Dario J.; Stacchiola, Dario J.; Hrbek, Jan; Hrbek, Jan; Fernández Sanz, Javier; Fernández Sanz, Javier (American Chemical Society, 2016)
Inverse oxide/metal catalysts have shown to be excellent systems for studying the role of the oxide and oxide-metal interface ...
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Graphenes as Efficient Metal-Free Fenton Catalysts

Espinosa, Juan C.; Espinosa, Juan C.; Navalõn, Sergio; Navalõn, Sergio; Primo, Ana; Primo, Ana; Moral, Mónica; Moral, Mónica; Fernández Sanz, Javier; Fernández Sanz, Javier; Álvaro, Mercedes; Álvaro, Mercedes; García, Hermenegildo; García, Hermenegildo (Wiley-Blackwell, 2015)
Reduced graphene oxide exhibits high activity as Fenton catalyst with HO. radical generation efficiency over 82 % and ...
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Sonogashira cross-coupling and homocoupling on a silver surface: Chlorobenzene and phenylacetylene on Ag(100)

Sánchez Sánchez, Carlos; Sánchez Sánchez, Carlos; Orozco, Noe; Orozco, Noe; Holgado, Juan P.; Holgado, Juan P.; Beaumont, Simon K.; Beaumont, Simon K.; Kyriakou, Georgios; Kyriakou, Georgios; Watson, David J.; Watson, David J.; Rodríguez González-Elipe, Agustín; Rodríguez González-Elipe, Agustín; Feria Hernández, Leticia; Feria Hernández, Leticia; Fernández Sanz, Javier; Fernández Sanz, Javier; Lambert, Richard M.; Lambert, Richard M. (American Chemical Society, 2015)
Scanning tunneling microscopy, temperature-programmed reaction, near-edge X-ray absorption fine structure spectroscopy, ...
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When ruthenia met titania: achieving extraordinary catalytic activity at low temperature by nanostructuring of oxides

Graciani Alonso, Jesús; Graciani Alonso, Jesús; Yang, Fan; Yang, Fan; Evans, Jaime; Evans, Jaime; Vidal, A. B.; Vidal, A. B.; Stacchiola, Dario J.; Stacchiola, Dario J.; Rodriguez, J. A.; Rodriguez, J. A.; Fernández Sanz, Javier; Fernández Sanz, Javier (Royal Society of Chemistry, 2015)
Nanostructured RuOx/TiO2(110) catalysts have a remarkable catalytic activity for CO oxidation at temperatures in the range ...
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; Fernández Sanz, Javier; Nadler, Roger; Nadler, Roger (2014)
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; Romero Sarria, Francisca; Plata Ramos, José Javier; Plata Ramos, José Javier; Laguna Espitia, Oscar Hernando; Laguna Espitia, Oscar Hernando; Márquez Cruz, Antonio Marcial; Márquez Cruz, Antonio Marcial; Centeno Gallego, Miguel Ángel; Centeno Gallego, Miguel Ángel; Fernández Sanz, Javier; Fernández Sanz, Javier; Odriozola Gordón, José Antonio; 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

Márquez Cruz, Antonio Marcial; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier; Fernández Sanz, Javier; Plata Ramos, José Javier; Plata Ramos, José 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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Effect of dispersion correction on the Au(1 1 1)-H2O interface: A first-principles study

Nadler, Roger; Nadler, Roger; Nadler, Roger; Nadler, Roger; Fernández Sanz, Javier; Fernández Sanz, Javier (AIP Publishing, 2012)
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; Sánchez de Armas, María Rocío; Sánchez de Armas, María Rocío; San Miguel Barrera, Miguel Ángel; San Miguel Barrera, Miguel Ángel; Oviedo López, Jaime; Oviedo López, Jaime; Fernández Sanz, Javier; Fernández Sanz, Javier (AIP Publishing, 2012)
In this work, new coumarin based dyes for dye sensitized solar cells (DSSC) have been designed by introducing several ...
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; Fernández Sanz, Javier; Ortega García, Yanaris; Ortega García, Yanaris (2012)
En nuestro trabajo nos centramos en el estudio de dos familias de óxidos con propiedades de gran interés fotocatalítico, ...
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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; Plata Ramos, José Javier; Márquez Cruz, Antonio Marcial; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier; 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; Plata Ramos, José Javier; Márquez Cruz, Antonio Marcial; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier; Fernández Sanz, Javier; Sánchez Avellaneda, Rafael; Sánchez Avellaneda, Rafael; Romero Sarria, Francisca; Romero Sarria, Francisca; Domínguez Leal, María Isabel; Domínguez Leal, María Isabel; Centeno Gallego, Miguel Ángel; Centeno Gallego, Miguel Ángel; Odriozola Gordón, José Antonio; 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 ...
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; Oviedo López, Jaime; Fernández Sanz, Javier; Fernández Sanz, Javier; San Miguel Barrera, Miguel Ángel; San Miguel Barrera, Miguel Ángel; Sánchez de Armas, María Rocío; Sánchez de Armas, María Rocío (2010)
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; Fernández Sanz, Javier; Graciani Alonso, Jesús; Graciani Alonso, Jesús; Plata Ramos, José Javier; Plata Ramos, José Javier; Fernández Sanz, Javier; Fernández Sanz, Javier; Liu, Ping; Liu, Ping; Rodríguez, José A.; Rodríguez, José A. (AIP Publishing, 2010)
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; Illas, Francesc; Branda, María Marta; Branda, María Marta; Castellani, Norberto J.; Castellani, Norberto J.; Grau-Crespo, Ricardo; Grau-Crespo, Ricardo; Leeuw, Nora H. de; Leeuw, Nora H. de; Cruz Hernández, Norge; Cruz Hernández, Norge; Fernández Sanz, Javier; Fernández Sanz, Javier; Neyman, Konstantin M.; Neyman, Konstantin M.; Illas, Francesc; Illas, Francesc (AIP Publishing, 2009)
The electronic structure and oxidation state of atomic Au adsorbed on a perfect CeO2(111) surface have been investigated ...
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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.; Park, Joon B.; Graciani Alonso, Jesús; Graciani Alonso, Jesús; Evans, Jaime; Evans, Jaime; Stacchiola, Dario; Stacchiola, Dario; Ma, Shuguo; Ma, Shuguo; Liu, Ping; Liu, Ping; Nambu, Akira; Nambu, Akira; Fernández Sanz, Javier; Fernández Sanz, Javier; Hrbek, Jan; Hrbek, Jan; Rodríguez, José A.; Rodríguez, José A. (National Academy of Sciences, 2009)
Mixed-metal oxides play a very important role in many areas of chemistry, physics, materials science, and geochemistry. ...
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Changing the physical and chemical properties of titanium oxynitrides TiN1-x Ox by changing the composition

Graciani Alonso, Jesús; Graciani Alonso, Jesús; Hamad, Said; Hamad, Said; Fernández Sanz, Javier; Fernández Sanz, Javier (American Physical Society, 2009)
The stability and structural properties of titanium oxynitrides, TiN1-x Ox, of different compositions are theoretically ...
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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; Jiménez Calzado, Carmen; Cruz Hernández, Norge; Cruz Hernández, Norge; Fernández Sanz, Javier; Fernández Sanz, Javier (American Physical Society, 2008)
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; San Miguel Barrera, Miguel Ángel; Oviedo López, Jaime; Oviedo López, Jaime; Fernández Sanz, Javier; Fernández Sanz, Javier (American Physical Review, 2007)
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; Fernández Sanz, Javier; Graciani Alonso, Jesús; Graciani Alonso, Jesús; Fernández Sanz, Javier; Fernández Sanz, Javier; Asaki, T.; Asaki, T.; Nakamura, K.; Nakamura, K.; Rodríguez, José A.; Rodríguez, José A. (AIP Publishing, 2007)
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; Fernández Sanz, Javier; Nambu, Akira; Nambu, Akira; Graciani Alonso, Jesús; Graciani Alonso, Jesús; Rodríguez, José A.; Rodríguez, José A.; Wu, Qin; Wu, Qin; Fujita, E.; Fujita, E.; Fernández Sanz, Javier; Fernández Sanz, Javier (AIP Publishing, 2006)
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; Fernández Sanz, Javier; Cruz Hernández, Norge; Cruz Hernández, Norge; Zicovich-Wilson, Claudio Marcelo; Zicovich-Wilson, Claudio Marcelo; Fernández Sanz, Javier; Fernández Sanz, Javier (AIP Publishing, 2006)
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.; Mukhopadhyay, Atashi B.; Fernández Sanz, Javier; Fernández Sanz, Javier; Musgrave, Charles B.; Musgrave, Charles B. (American Physical Society, 2006)
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; Cabo, Alejandro; Claro, Francisco; Claro, Francisco; Menéndez-Proupin, Eduardo; Menéndez-Proupin, Eduardo; Cruz Hernández, Norge; Cruz Hernández, Norge; Fernández Sanz, Javier; Fernández Sanz, Javier (American Physical Society, 2006)
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; Fernández Sanz, Javier; Cruz Hernández, Norge; Cruz Hernández, Norge; Fernández Sanz, Javier; Fernández Sanz, Javier (AIP Publishing, 2005)
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; Fernández Sanz, Javier; Cruz Hernández, Norge; Cruz Hernández, Norge (American Physical Society, 2005)
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; Graciani Alonso, Jesús; Márquez Cruz, Antonio Marcial; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier; 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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Oxygen vacancies on TiO2 (110) from first principles calculations

Oviedo López, Jaime; Oviedo López, Jaime; San Miguel Barrera, Miguel Ángel; San Miguel Barrera, Miguel Ángel; Fernández Sanz, Javier; Fernández Sanz, Javier (AIP Publishing, 2004)
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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Surface model and exchange-correlation functional effects on the description of Pd/α-Al2O3(0001)

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

Fernández Sanz, Javier; Fernández Sanz, Javier; Cruz Hernández, Norge; Cruz Hernández, Norge (2001)
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; Cruz Hernández, Norge; Fernández Sanz, Javier; Fernández Sanz, Javier (AIP Publishing, 2000)
A method for determination of ab initio group model potentials, with the intention of describing the effects of a whole ...
Article
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Accurate ab initio determination of magnetic interactions and hopping integrals in La2-xSrxCuO4 systems

Jiménez Calzado, Carmen; Jiménez Calzado, Carmen; Fernández Sanz, Javier; Fernández Sanz, Javier; Malrieu, J.P.; Malrieu, J.P. (American Institute of Physics Publising LLC, 2000)
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.; Moreira, I. P. R.; Illas, Francesc; Illas, Francesc; Jiménez Calzado, Carmen; Jiménez Calzado, Carmen; Fernández Sanz, Javier; Fernández Sanz, Javier; Malrieu, J.P.; Malrieu, J.P.; Ben Amor, Nadia; Ben Amor, Nadia; Maynau, Daniel; Maynau, Daniel (American Physical Society, 1999)
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; Fernández Sanz, Javier; Jiménez Calzado, Carmen; Jiménez Calzado, Carmen (1998)
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 (NaO2)x(SiO2)1-x glasses: Relation between distribution and diffusive behavior of Na atoms

Oviedo López, Jaime; Oviedo López, Jaime; Fernández Sanz, Javier; Fernández Sanz, Javier (American Physical Society, 1998)
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; Fernández Sanz, Javier; Odriozola Gordón, José Antonio; Odriozola Gordón, José Antonio; San Miguel Barrera, Miguel Ángel; 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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Molecular-dynamics simulations of premelting processes in Cr2O3

San Miguel Barrera, Miguel Ángel; San Miguel Barrera, Miguel Ángel; Fernández Sanz, Javier; Fernández Sanz, Javier; Álvarez, Luis Javier; Álvarez, Luis Javier; Odriozola Gordón, José Antonio; 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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Molecular-dynamics simulations of liquid aluminum oxide

San Miguel Barrera, Miguel Ángel; San Miguel Barrera, Miguel Ángel; Fernández Sanz, Javier; Fernández Sanz, Javier; Álvarez, Luis Javier; Álvarez, Luis Javier; Odriozola Gordón, José Antonio; 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 ...
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; Fernández Sanz, Javier; Jiménez Calzado, Carmen; Jiménez Calzado, Carmen (1995)
La omnipresencia e importancia de las reacciones de transferencia electrónica que se dan en la naturaleza han motivado que ...
PhD Thesis
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Descripción Mecanocuántica de Fenómenos Locales : Adsorción e Interacciones Magnéticas en Sólidos Iónicos

Fernández Sanz, Javier; Fernández Sanz, Javier; Mejías Romero, José Antonio; Mejías Romero, José Antonio (1994)
Un gran número de procesos en sistemas con muchos electrones dependen de las interacciones que ocurren en un pequeño grupo ...
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Surface structure of cubic aluminum oxide

Álvarez, Luis Javier; Álvarez, Luis Javier; León, Luis Eduardo; León, Luis Eduardo; Fernández Sanz, Javier; Fernández Sanz, Javier; Capitán, María José; Capitán, María José; Odriozola Gordón, José Antonio; 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 ...
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; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier; Fernández Sanz, Javier; San Miguel Barrera, Miguel Ángel; San Miguel Barrera, Miguel Ángel (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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Acoplamiento oxidativo de metano sobre sistemas conteniendo óxidos lantanidos. Estudio teórico y experimental de la influencia de la estructura basicidad de la fase activa

Fernández Sanz, Javier; Fernández Sanz, Javier; Odriozola Gordón, José Antonio; Odriozola Gordón, José Antonio; Capitán Aranda, María José; Capitán Aranda, María José (1993)
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; Fernández Sanz, Javier; Márquez Cruz, Antonio Marcial; Márquez Cruz, Antonio Marcial (1991)
La fotoquímica de los carbonilos de metales de transición y derivados es un campo en el que se ha venido desarrollando ...