Javier Fernández Sanz
Telefono: 955421002 (ext. 40119)
Email: Solicitar correo
Página personal: http://www.personal.us.es/sanz
Perfil en ORCID: 0000-0003-2064-7007
Perfil en WOS: E-1368-2012
Perfil en Scopus: 6701617993

Grupo de Investigación: Química Teórica
Departamento/Unidad: Química Física
Situación profesional: Catedrático de Universidad

Responsable de los siguientes proyectos/ayudas en la US:

• Proyecto de investigación:
  • Diseño Computacional de Catalizadores Avanzados: Nanopartículas Metálicas Soportadas Sobre Óxidos Metálicos Mixtos (CTQ2015-64669-P)
  • Simulación de Catalizadores: Nanopartículas de Metales y Óxidos Metálicos Depositadas en un Soporte: Estructura, Propiedades Electrónicas y Actividad Catalítica. (MAT2012-31526)
  • Celdas Solares con Sensibilizador: Propiedades Electrónicas de Nanoestructuras de Sulfuros Metálicos Utilizados Como Captores de Energía (Qdsc). (P12-FQM-1595)
  • Actividad investigadora Consolider-Ingenio 2010 (Convenio) (CDS2008-00023)
  • Simulación de catalizadores, reactividad de superficies de TiO2 y SnO2 dopadas con C, N y Sb, interfases metal/soporte, y propiedades electrónicas de sistemas de tipo colorante/soporte (MAT2008-04918)
  • Celdas Solares con Sensibilizador: Simulación de la Estructura de la Interfase Electrolito/Semiconductor (P08-FQM-03661)
  • Celdas solares con sensibilizador: simulación de la actividad del colorante en el proceso de captación de energía (EXC/2005/FQM-1126)
  • Simulación de catalizadores: metales soportados en óxidos de aluminio, titanio y cerio (MAT2005-01872)
  • Simulación de catalizadores: estructura y reactividad de metales soportados sobre óxidos y nitruros metálicos (MAT2002-00576)
  • Simulación de catalizadores: deposición de metales sobre superficies de óxidos metálicos (PB98-1125)
  
  
• Contrato con empresas (Arts. 68/83 LOU):
  • Estudio computacional de la interacción entre un material silíceo y dos fluidos inmiscibles. (2264/0638)
  • Aplicación de Química computacional a Procesos catalíticos de Epoxidación. (1735/0638)
  
  
• Ayuda a la investigación:
  • Incentivo al Grupo de Investigación FQM-132 (2021/FQM-132)
  • Incentivo al Grupo de Investigación FQM-132 (2019/FQM-132)
  • Incentivo al Grupo de Investigación FQM-132 (2017/FQM-132)
  • Incentivo al Grupo de Investigación FQM-132 (2011/FQM-132)
  • Incentivo al Grupo de Investigación FQM-132 (2010/FQM-132)
  • Ayuda a la Consolidación del Grupo de Investigación FQM-132 (2009/FQM-132)
  • Ayuda a la Consolidación del Grupo de Investigación FQM-132 (2008/FQM-132)
  • Ayuda a la Consolidación del Grupo de Investigación FQM-132 (2007/FQM-132)
  • Ayuda a la Consolidación del Grupo de Investigación FQM-132 (2006/FQM-132)
  • Ayuda a la Consolidación del Grupo de Investigación FQM-132 (2004/FQM-132)
  • Ayuda a la Consolidación del Grupo de Investigación FQM-132 (2005/FQM-132)
  • Ayuda a la Consolidación del Grupo de Investigación FQM-132 (2003/FQM-132)
  • Ayuda a la Consolidación del Grupo de Investigación FQM-132 (2002/FQM-132)
  • Análisis de la estructura electrónica de los sitios activos mediante métodos químico-cuánticos y simulación de la reactividad superficial mediante dinámica molecular (ACC-1118-FQM-2002)
  • Ayuda a la Consolidación del Grupo de Investigación FQM-132 (2000/FQM-132)
  • Ayuda a la Consolidación del Grupo de Investigación FQM-132 (1997/FQM-132)
  
  
• Ayudas ligadas a la contratación:
  • High throughput computing for accelerated photovoltaic material discovery: from material database to the new generation of photovoltaic materials (HT PHOTO DB) (GA-752608)
  
  

Participa en los siguientes proyectos/ayudas en la US:

• Proyecto de investigación:
  • Predicción de propiedades termodinámicas para el descubrimiento y optimización de materiales termoeléctricos, combinando química computacional y aprendizaje automático (PID2022-138063OB-I00 - Equipo de Investigación)
  • Búsqueda y optimización de la eficiencia termoeléctrica de escuteruditas usando bases de datos, entornos de alto rendimiento, simulaciones atomísticas y aprendizaje automático (TED2021-130874B-I00 - Equipo de Investigación)
  • Diseño y Modelización Computacional de Materiales Termoeléctricos Basados en Calcogenuros y Oxicalcogenuros Metálicos (PID2019-106871GB-I00 - Equipo de Investigación)
  
  

Cobertura de la base de datos de proyectos, véase aqui

Publicaciones:

Capítulos en Libros

Plata Ramos, José Javier, Nath, Pinku, Fdez. Sanz, Javier, Márquez Cruz, Antonio M.:
In silico modeling of inorganic thermoelectric materials. Pag. 446-460. En: Comprehensive Inorganic Chemistry III. Elsevier Ltd. 2023. ISBN 978-0-12-823153-1

Amaya Suarez, Javier, Remesal, Elena R., Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Computational modeling of carbon dioxide catalytic conversion. Pag. 620-640. En: Engineering Solutions for CO2 Conversion. Weinheim, Germany. Wiley-Vch Verlag Gmbh & Co. Kgaa,. 2020. ISBN 9783527346394

San Miguel Barrera, Miguel Angel, Oviedo López, Jaime, Fdez. Sanz, Javier:
Cluster-Substrate Interaction. Vol. 2. Pag. 18-1-18-17. En: Handbook of Nanophysics. 2011. ISBN 10: 1420075381

Benitez Jimenez, Jose Jesus, Oviedo López, Jaime, Marquez, A., Fdez. Sanz, Javier:
AB Initio and Experimental Studies on the Structure of Amorphous Aluminophosphate Oxynitrides (Alpon). Vol. 325/26. Pag. 313-318. En: Nitrides and Oxynitrides Volumen 325/26. Lausanne, Suiza. Trans Tech Publications Ltd. 2000

Paúl Escolano, Antonio, Luna Doña, Carmen, Ager, Francisco J., San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier, et. al.:
Optimisation of the High Temperature Oixdation Behaviour of Conventional Stainless Steels by Surface Applied Rare Earth Elements. Pag. 21-34. En: Stainless Steels - New Products and Developments. Ed. 1999. Luxemburgo, Luxemburgo. European Union - Directorate General Science Research and Development. 1999. ISBN 92-828-7106-1

Paúl Escolano, Antonio, Luna Doña, Carmen, Ager, Francisco J., Fdez. Sanz, Javier, Odriozola Gordon, José Antonio, et. al.:
Optimisation of the High Temperature Oxidation Behaviour of Conventional Stainless Steels by Surface Applied Rare Earth Elements. Pag. 21-34. En: Stainless Steels - New Products and Developments. Ed. 1999. Luxemburgo, Luxemburgo. European Union - Directorate General Science Research and Development. 1999. ISBN 92-828-7106-1

Márquez Cruz, Antonio M., Oviedo López, Jaime, Fdez. Sanz, Javier:
Distributed Computing in Quantum Chemistry:Parallel Computation of the Second Derivatives of the RHF Energy on Distributed Memory Computers. Pag. 191-196. En: Europvm'95. París, Francia. Editions Hermès. 1995

Fdez. Sanz, Javier, Lüthi, H.P., Márquez Cruz, Antonio M., Sierra Macia,Maite:
Parallel Distributed Computing in Quantum Chemistry. Pag. 1-11. En: Ecuc93. Zamudio, España. 1993. ISBN 84-88734-01-8

Publicaciones en Revistas

Santana Andreo, Julia, Márquez Cruz, Antonio M., Plata Ramos, José Javier, Blancas, Ernesto J., González Sánchez, José Luis, et. al.:
High-Throughput Prediction of the Thermal and Electronic Transport Properties of Large Physical and Chemical Spaces Accelerated by Machine Learning: Charting the ZT of Binary Skutterudites. En: ACS Applied Materials and Interfaces. 2024. Vol. 16. Núm. 4. Pag. 4606-4617. https://doi.org/10.1021/acsami.3c15741

Posligua, Victor, Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier, Grau, Ricardo:
Theoretical Investigation of the Lattice Thermal Conductivities of II¿IV¿V2 Pnictide Semiconductors. En: ACS Applied Electronic Materials. 2024. Vol. 6. Núm. 5. Pag. 2951-2959. 10.1021/acsaelm.3c01242

Plata Ramos, José Javier, Blancas, Ernesto J, Márquez Cruz, Antonio M., Posligua, Victor, Fdez. Sanz, Javier, et. al.:
Harnessing the unusually strong improvement of thermoelectric performance of AgInTe 2 with nanostructuring. En: Journal of Materials Chemistry A. 2023. Vol. 31. Núm. 11. Pag. 16734-16742. 10.1039/D3ta02055j

Rahali, Emna, Zouaghi, Oussama, Fdez. Sanz, Javier:
sigma-Hole intermolecular interactions between carbon oxides and dihalogens: Ab-initio investigations. En: Journal of Computational Chemistry. 2023. Vol. 44. Pag. 1426-1436. https://doi.org/10.1002/jcc.27098

Blancas, Ernesto J., Plata Ramos, José Javier, Santana, Julia, Lemus Prieto, Felipe, Márquez Cruz, Antonio M., et. al.:
Unraveling the role of chemical composition in the lattice thermal conductivity of oxychalcogenides as thermoelectric materials. En: Journal of Materials Chemistry A. 2022. Vol. 10. Núm. 37. Pag. 19941-19952. 10.1039/D2ta02180c

Graciani, Jesus, Grinter, D. C., Fdez. Sanz, Javier, Rodriguez, Jose A.:
Conversion of CO2 to Methanol and Ethanol on Pt/CeOx/TiO2(110): Enabling Role of Water in C-C Bond Formation. En: ACS Catalysis. 2022. Vol. 12. Pag. 15097-15109. https://pubs.acs.org/doi/pdf/10.1021/acscatal.2c03823

Plata Ramos, José Javier, Posligua, Victor, Márquez Cruz, Antonio M., Fdez. Sanz, Javier, Grau, Ricardo:
Charting the Lattice Thermal Conductivities of I¿III¿VI2 Chalcopyrite Semiconductors. En: Chemistry of Materials. 2022. Vol. 34. Núm. 6. Pag. 2833-2841. 10.1021/acs.chemmater.2c00336

Amaya Suarez, Javier, Garcia Prieto, Cristina, Fernandez Martinez, Maria Dolores, Remesal, Elena R., Márquez Cruz, Antonio M., et. al.:
Optoelectronic properties of Ag2S/graphene and FeS2/graphene nanostructures and interfaces: A density functional study including dispersion forces. En: Journal of Materials Research. 2022. Vol. 37. Pag. 1047-1058. https://doi.org/10.1557/s43578-022-00509-1

Amaya Suarez, Javier, Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Catalytic activity of PtCu intermetallic compound for CO oxidation: a theoretical insight. En: Catalysis Today. 2022. Vol. 383. Pag. 339-344. https://doi.org/10.1016/j.cattod.2020.12.007

Grinter, David, Graciani, Jesus, Palomino, Robert M., Xu, Fang, Waluyo, Iradwikanari, et. al.:
Adsorption and activation of CO2 on Pt/CeOx/TiO2(110): Role of the Pt-CeOx interface. En: Surface science. 2021. Vol. 710. Núm. 121852. 10.1016/j.susc.2021.121852

Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
High-Throughput Screening of the Thermoelastic Properties of Ultrahigh-Temperature Ceramics. En: ACS Applied Materials and Interfaces. 2021. Vol. 13. Núm. 25. Pag. 29843-29857. https://doi.org/10.1021/acsami.1c08832

Plata Ramos, José Javier, Márquez Cruz, Antonio M., Cuesta López, Santiago, Fdez. Sanz, Javier:
Connecting experimental synthetic variables with the microstructure and electronic properties of doped ferroelectric perovskites for solar cell applications using high-throughput frameworks. En: Acta Materialia. 2021. Vol. 204. Núm. 1. 10.1016/j.actamat.2020.11.008

Quintanilla, a, Fdez. Sanz, Javier:
Understanding the active sites of boron nitride for CWPO: An experimental and computational approach. En: Chemical Engineering Journal. 2021. Vol. 406. https://doi.org/10.1016/j.cej.2020.126846

Rodríguez, Jose A., Remesal, Elena R., Graciani, Jesus, Ramírez, Pedro J., Orozco, Ivan, et. al.:
Water-Gas Shift Reaction on K/Cu(111) and Cu/K/TiO2(110) Surfaces: Alkali Promotion of Water Dissociation and Production of H2. En: ACS Catalysis. 2019. Vol. 9. Pag. 10751-10760. 10.1021/acscatal.9b03922

Plata Ramos, José Javier, Remesal, Elena R., Graciani, Jesus, Márquez Cruz, Antonio M., Rodríguez, Jose A., et. al.:
Understanding the Photocatalytic Properties of Pt/CeOx/TiO2: Structural Effects on Electronic and Optical Properties. En: Chemphyschem. 2019. Vol. 20. Pag. 1624-1629. 10.1002/cphc.201900141

Plata Ramos, José Javier, Amaya Suarez, Javier, Cuesta, Santiago, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Photo-sensitizing thin-film ferroelectric oxides using materials databases and high-throughput calculations. En: Journal of Materials Chemistry A. 2019. Vol. 7. Núm. 48. Pag. 27323-27333. 10.1039/C9ta11820a

Zhang, Yingjie, Kang, Jun, Pluchery, Olivier, Caillard, Luis, Chabal, Yves J., et. al.:
Nanoimaging of Organic Charge Retention Effects: Implications for Nonvolatile Memory, Neuromorphic Computing, and High Dielectric Breakdown Devices. En: ACS Applied Nano Materials. 2019. Vol. 2. Pag. 4711-4716. https://doi.org/10.1021/acsanm.9b01182

W. C. Paes, Lilian, Amaya Suarez, Javier, Márquez Cruz, Antonio M., Gerson Bernardo da Cruz, A., Fdez. Sanz, Javier:
Electronic structure and adsorption geometry of Pt and Pd metal complexes with 1,3¿dithiole¿2¿thione¿4,5¿dithiolate ligand on TiO2(101) surface from first¿principles calculations. En: Theoretical Chemistry Accounts. 2019. Vol. 138. Núm. 88. Pag. 1-11. https://doi.org/10.1007/s00214-019-2474-6

Kyriakou, Georgios, Márquez Cruz, Antonio M., Holgado Vázquez, Juan Pedro, Taylor, Martin J., Wheatley, Andrew E.h., et. al.:
A comprehensive experimental and theoretical study of the CO + NO reaction catalyzed by Au/Ni nanoparticles. En: ACS Catalysis. 2019. Vol. 9. Pag. 4919-4929. 10.1021/acscatal.8b05154

Romero Sarria, Francisca, Amaya Suarez, Javier, Márquez Cruz, Antonio M., Laguna Espitia, Oscar Hernando, Odriozola Gordon, José Antonio, et. al.:
Improving the Activity of Gold Nanoparticles for the Water Gas Shift Reaction using TiO2-Y2O3: an Example of Catalysts Design. En: Physical Chemistry Chemical Physics. 2018. Vol. 20. 10.1039/c8cp03706j

Romero Sarria, Francisca, Amaya Suarez, Javier, Márquez Cruz, Antonio M., Laguna Espitia, Oscar Hernando, Fdez. Sanz, Javier:
Improving the activity of gold nanoparticles for the water-gas shift reaction using TiO2-Y2O3: an example of catalyst design. En: Physical Chemistry Chemical Physics. 2018. Vol. 20. Pag. 22076-22083. 10.1039/c8cp03706j

Caccia, Mario, Giuranno, Donatella, Molina Jorda, Jose, Moral, Mónica, Nowak, Rafal, et. al.:
Letters: Graphene Translucency and Interfacial Interactions in the Gold/Graphene/SiC System. En: The Journal of Physical Chemistry Letters. 2018. Vol. 9. Pag. 3850-3855. 10.1021/acs.jpclett.8b01384

Plata Ramos, José Javier, Pacheco, Laura C., Remesal, Elena R., Masa, Maria O., Vega, Luis, et. al.:
Analysis of the variables that modify the robustness of Ti-SiO2 catalysts for alkene epoxidation: Role of silylation, deactivation and potential solutions. En: Molecular Catalysis. 2018. Vol. 459. Pag. 55-60. https://doi.org/10.1016/j.mcat.2018.08.010

Plata Ramos, José Javier, Amaya Suarez, Javier, Márquez Cruz, Antonio M., Odriozola Gordon, José Antonio, Fdez. Sanz, Javier:
Improving the activity of gold nanoparticles of the water-gas shift reaction using TiO2-Y2O3: an example of catalyst design. En: Physical Chemistry Chemical Physics. 2018. Vol. 20. Pag. 22076-22083

Remesal, Elena R., Amaya Suarez, Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Adsorption of Prototypical Asphaltenes on Silica: First-Principles DFT Simulations Including Dispersion Corrections. En: The Journal of Physical Chemistry B. 2018. Vol. 122. Núm. 2. Pag. 618-624. 10.1021/acs.jpcb.7b05188

Holgado Vázquez, Juan Pedro, Espinós Manzorro, Juan Pedro, Rodríguez González Elipe, Agustín, Fdez. Sanz, Javier, Lambert, Richard:
Critical Role of Oxygen in Silver-Catalyzed Glaser-Hay Coupling on Ag(100) under Vacuum and in Solution on Ag Particles. En: ACS Catalysis. 2017. Vol. 7. Núm. 5. Pag. 3113-3120. 10.1021/acscatal.7b00431

Amaya Suarez, Javier, Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Ag2S Quantum Dot-Sensitized Solar Cells by First Principles: The Effect of Capping Ligands and Linkers. En: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2017. Vol. 121. Pag. 7290-7296. 10.1021/acs.jpca.7b07731

Paes, Lilian Weitzel Coelho, Amaya Suarez, Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
First-principles study of nickel complex with 1,3-dithiole-2-thione-4,5-dithiolate ligands as model photosensitizers. En: Theoretical Chemistry Accounts. 2017. Vol. 136. Núm. 71. Pag. 1-9. 10.1007/s00214-017-2098-7

Amaya Suarez, Javier, Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Effects of the capping ligands, linkers and oxide surface in the electron injection mechanism of copper sulfide Quantum Dots sensitized solar cells. En: Physical Chemistry Chemical Physics. 2017. Vol. 19. Núm. 22. Pag. 14580-14587. 10.1039/C7cp01076a

Remesal, Elena R., Amaya Suarez, Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Molecular Dynamics Simulations of the Role of Salinity and Temperature on the Hydrocarbon/Water Interfacial Tension. En: Theoretical Chemistry Accounts. 2017. Vol. 136. Núm. 66. DOI 10.1007/s00214-017-2096-9

Remesal, Elena R., Fdez. Sanz, Javier, Graciani Alonso, Jesus:
Potassium and water coadsorption on TiO2(110): OH-Induced anchoring of potassium and the generation of single-site catalysts. En: The Journal of Physical Chemistry Letters. 2017. Vol. 7. Núm. 19. Pag. 3866-3872. 10.1021/acs.jpclett.6b01623

Márquez Cruz, Antonio M., Pacheco Cabrera, Laura Cristina, Fdez. Sanz, Javier:
Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin¿orbit coupling effects. En: Theoretical Chemistry Accounts. 2017. Vol. 136. Pag. 58-1-58-7. 10.1007/s00214-017-2085-z

Fdez. Sanz, Javier, Espinós Manzorro, Juan Pedro, Márquez Cruz, Antonio M., Rodríguez González Elipe, Agustín, Lambert, Richard:
Critical Role of Oxygen in Silver-Catalyzed Glaser-Hay Coupling on Ag(100) under Vacuum and in Solution on Ag Particles. En: ACS Catalysis. 2017. Vol. 7. Pag. 3113-3120. 10.1021/acscatal.7b00431

Nguyen Phan, Thuy Duong, Luo, Si, Voychok, Dimitriy, Llorca, Jordi, Graciani, Jesus, et. al.:
Visible Light-Driven H-2 Production over Highly Dispersed Ruthenia on Rutile TiO2 Nanorods. 2016. Vol. 6. Núm. 1. Pag. 407-417. 10.1021/acscatal.5b02318

Remesal, Elena R., Amaya Suarez, Javier, Graciani, Jesus, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Adsorption of prototypical amino acids on silica: Influence of the pre-adsorbed water multilayer. En: Surface science. 2016. Vol. 646. Pag. 239-246. 10.1016/j.susc.2015.07.012

Rodriguez, Jose A., Liu, Ping, Graciani Alonso, Jesus, Senanayake, Sanjaya D., Grinter, David C., et. al.:
Inverse Oxide/Metal Catalysts in Fundamental Studies and Practical Applications: A Perspective of Recent Developments. En: The Journal of Physical Chemistry Letters. 2016. Vol. 7. Núm. 13. Pag. 2627-2639. 10.1021/acs.jpclett.6b00499

Plata Ramos, José Javier, Graciani Alonso, Jesus, Evans, Jaime, Rodriguez, Jose A., Fdez. Sanz, Javier:
Cu Deposited on CeOx-Modified TiO2(110): Synergistic Effects at the Metal¿Oxide Interface and the Mechanism of the WGS Reaction. En: ACS Catalysis. 2016. Vol. 6. Pag. 4608-4615. 10.1021/acscatal.6b00948

Amaya Suarez, Javier, Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Structural electronic and optical properties of copper, silver and gold sulfide: a DFT study. En: Theoretical Chemistry Accounts. 2016. Vol. 135. Núm. 70. 10.1007/s00214-016-1832-x

Sanchez Sanchez, Carlos, Orozco, Noe, Holgado Vázquez, Juan Pedro, Beaumont, Simon, Kyriakou, Georgios, et. al.:
Sonogashira Cross-Coupling and Homocoupling on a Silver Surface: Chlorobenzene and Phenylacetylene on Ag(100). En: Journal of the American Chemical Society. 2015. Vol. 137. Pag. 940-947. 10.1021/ja5115584

Graciani, Jesus, Yang, Fan, Evans, Jaime, Vidal, Alba B., Stacchiola, Dario J., et. al.:
When ruthenia met titania: achieving extraordinary catalytic activity at low temperature by nanostructuring of oxides. 2015. Vol. 17. Núm. 40. Pag. 26813-26818. 10.1039/c5cp04638f

Espinosa, J.c., Navalon, S., Primo, A., Moral, Monica, Fdez. Sanz, Javier, et. al.:
Graphenes as efficient metal-free catalysts for the Fenton reaction. En: Chemistry: A European Journal. 2015. Vol. 21. Pag. 11966-11971

Nadler, Roger, Fdez. Sanz, Javier:
Effect of Capping Ligands and TiO2 Supporting on the Optical Properties of a (CdSe)13 Cluster. En: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2015. Vol. 119. Pag. 1218-1227. 10.1021/acs.jpca.5b00625.

Holgado Vázquez, Juan Pedro, Fdez. Sanz, Javier:
Sonogashira Cross-Coupling and Homocoupling on a Silver Surface: Chlorobenzene and Phenylacetylene on Ag(100). En: Journal of the American Chemical Society. 2015. Vol. 137. Núm. 2. Pag. 940-947. 10.1021/ja5115584

Graciani Alonso, Jesus, Fdez. Sanz, Javier:
Designing a new generation of catalysts: Water gas shift reaction example. En: Catalysis Today. 2015. Vol. 240. Pag. 214-219. 10.1016/j.cattod.2014.01.071

Fdez. Sanz, Javier:
The Flexible Surface Revisited: Adsorbate-Induced Reconstruction, Homocoupling, and Sonogashira Cross-Coupling on the Au(100) Surface. En: The Journal of Physical Chemistry C. 2014. Vol. 118. Pag. 11677-11684. 10.1021/jp501321u

Romero Sarria, Francisca, Plata Ramos, José Javier, Laguna Espitia, Oscar Hernando, Márquez Cruz, Antonio M., Centeno Gallego, Miguel Angel, et. al.:
Surface oxygen vacancies in gold based catalysts for CO oxidation. En: RSC Advances. 2014. Vol. 4. Pag. 13145-13152. 10.1039/c3ra46662k

Graciani Alonso, Jesus, Mudiyanselage, Kumudu, Xu, Fang, Baber, Ashleigh E., Evans, Jaime, et. al.:
Highly active copper-ceria and copper-ceria-titania catalysts for methanol synthesis from CO2. En: Science. 2014. Vol. 345. Pag. 546-550. 10.1126/science.1253057

Graciani Alonso, Jesus, Vidal, Alba, Rodríguez, José A., Fdez. Sanz, Javier:
Unraveling the Nature of the Oxide-Metal Interaction in Ceria-Based Noble Metal Inverse Catalysts. En: The Journal of Physical Chemistry C. 2014. Vol. 118. Núm. 46. Pag. 26931-26938. 10.1021/jp509947t

Márquez Cruz, Antonio M., Plata Ramos, José Javier, Fdez. Sanz, Javier:
Understanding the Interplay of Dopants, Interfaces, and Anionic Conductivity in Doped Ceria/Zirconia Heteroepitaxial Structures. 2014. Vol. 26. Núm. 11. Pag. 3385-3390. 10.1021/cm500415h

Johnston Peck, Aaron C., Senanayake, Sanjaya D., Plata Ramos, José Javier, Kundu, Shankhamala, Xu, Wenqian, et. al.:
Nature of the Mixed-Oxide Interface in Ceria-Titania Catalysts: Clusters, Chains, and Nanoparticles. En: The Journal of Physical Chemistry C. 2013. Vol. 117. Núm. 28. Pag. 14463-14471. 10.1021/jp3125268

Mudiyanselage, Kumudu, Senanayake, Sanjaya D., Feria Hernandez, Leticia, Kundu, Shankhamala, Baber, Ashleigh E., et. al.:
Importance of the Metal-Oxide Interface in Catalysis: In Situ Studies of the Water-Gas Shift Reaction by Ambient-Pressure X-ray Photoelectron Spectroscopy. En: Angewandte Chemie (International Edition). 2013. Vol. 52. Núm. 19. Pag. 5101-5105. 10.1002/anie.201210077

Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Transport porperties in CeO2 (111) Surface: Form Charge Distribution to Ion-Electron Collaborative Migration. En: The Journal of Physical Chemistry B. 2013. Vol. 117. Núm. 48. Pag. 25497-25503. 10.1021/jp4066532

Zayed, Ala' Omar Hasan, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Nanosized CoO films on the alpha-Al2O3 (0001) surface. A density functional study. En: The Journal of Physical Chemistry B. 2013. Vol. 117. Núm. 44. Pag. 22714-22722. 10.1021/jp406016z

Márquez Cruz, Antonio M., Plata Ramos, José Javier, Fdez. Sanz, Javier:
Electron Mobility via Polaron Hopping in Bulk Ceria: A First-Principles Study. En: The Journal of Physical Chemistry B. 2013. Vol. 117. Núm. 28. Pag. 14502-14509. 10.1021/jp402594x

Añez, Rafael, Sierraalta, Anibal, San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier:
Role of the Si-Si bond stability in the first stages of Ti diffusion on a Si(1 1 1) 2 ×1 surface. A periodic DFT study. En: Applied Surface Science. 2013. Vol. 273. Pag. 496-501. 10.1016/j.apsusc.2013.02.068

Nadler, Roger, Fdez. Sanz, Javier:
Simulating the optical properties of CdSe clusters using the RT-TDDFT approach. En: Theoretical Chemistry Accounts. 2013. Vol. 132. Pag. 1342-1351. 10.1007/s00214-013-1342-z

Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surface. En: Theoretical Chemistry Accounts. 2013. Vol. 132. 10.1007/s00214-012-1311-y

Nadler, Roger, Fdez. Sanz, Javier:
Effect of dispersion correction on the Au(1 1 1)-H2O interface: A first-principles study. En: The Journal of Chemical Physics. 2012. Vol. 137. 10.1063/1.4752235

Márquez Cruz, Antonio M., Plata Ramos, José Javier, Ortega García, Yanaris, Fdez. Sanz, Javier, Kubacka, Anna, et. al.:
Making Photo-selective TiO2 Materials by Cation-Anion Codoping: From Strucutre and Electronic Properties to Photoactivity. En: The Journal of Physical Chemistry C. 2012. Vol. 116. Núm. 35. Pag. 18759-18767. 10.1021/jp3045143

Plata Ramos, José Javier, Ruiz Tagle Gutiérrez, Igor Alberto, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Ceria(100) Nanotubes with Negative Strain Energy: A First-Principles Prediction. En: The Journal of Physical Chemistry Letters. 2012. Vol. 3. 10.1021/jz300731n

Sanchez de Armas, Mª del Rocío, San Miguel Barrera, Miguel Angel, Oviedo López, Jaime, Fdez. Sanz, Javier:
Molecular modification of coumarin dyes for more efficient dye sensitized solar cells. En: The Journal of Chemical Physics. 2012. Vol. 136. Núm. 19. Pag. 194702-194708. 10.1063/1.4711049

Añez, Rafael, San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier:
Study of the TiSi interface formed by Ti deposition on a clean Si (100) surface. A periodic DFT study. En: Surface science. 2012. Vol. 606. Pag. 754-761. DOI:10.1016/j.susc.2012.01.006

Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Improving the density functional theory+U description of CeO2 by including the contribution of the O 2p electrons. En: The Journal of Chemical Physics. 2012. Vol. 136. Núm. 4. Pag. 041101-041105. 10.1063/1.3678309

Sanchez de Armas, Mª del Rocío, San Miguel Barrera, Miguel Angel, Oviedo López, Jaime, Fdez. Sanz, Javier:
Coumarin derivatives for dye sensitized solar cells: a TD-DFT study. En: Physical Chemistry Chemical Physics. 2012. Vol. 14. Pag. 225-233. 10.1039/c1cp22058f

Yang, Fan, Graciani Alonso, Jesus, Evans, Jaime, Liu, Ping, Hrbek, Jan, et. al.:
CO Oxidation on Inverse CeOx/Cu(111) Catalysts: High Catalytic Activity and Ceria-Promoted Dissociation of O2. En: Journal of the American Chemical Society. 2011. Vol. 133. Núm. 10. Pag. 3444-3451. 10.1021/ja1087979

Yang, Fan, Shankhamala, Kundu, Vidal, Alba B., Graciani Alonso, Jesus, Ramirez, Pedro J., et. al.:
Determining the Behavior of RuOx Nanoparticles in Mixed-Metal Oxides: Structural and Catalytic Properties of RuO2/TiO2(110) Surfaces. En: Angewandte Chemie (International Edition). 2011. Vol. 50. Núm. 43. Pag. 10198-10202. 10.1002/anie.201103798

Nadler, Roger, Fdez. Sanz, Javier:
First-principles molecular dynamics simulations of the H2O / Cu(111) interface. En: Journal of Molecular Modeling. 2011. 10.1007/s00894-011-1260-8

Ortega García, Yanaris, Cruz Hernández, Norge, Menéndez Proupin, E., Graciani Alonso, Jesus, Fdez. Sanz, Javier:
Nitrogen/Gold Codoping of the Tio2(101) Anatase Surface. a Theoretical Study Based on DFT Calculations. En: Physical Chemistry Chemical Physics. 2011. Vol. 13. Núm. 23. Pag. 11340-11350. 10.1039/c0cp02470h

Sanchez de Armas, Mª del Rocío, San Miguel Barrera, Miguel Angel, Oviedo López, Jaime, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Electronic Structure and Optical Spectra of Catechol on Tio2 Nanoparticles from Real Time Td-DFT Simulationsw. En: Physical Chemistry Chemical Physics. 2011. Vol. 13. Núm. 4. Pag. 1506-1514

Sanchez de Armas, Mª del Rocío, Oviedo López, Jaime, San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier:
Direct VS Indirect Mechanisms for Electron Injection in Dye-Sensitized Solar Cells. En: The Journal of Physical Chemistry C. 2011. Vol. 115. Núm. 22. Pag. 11293-11301

Márquez Cruz, Antonio M., Plata Ramos, José Javier, Ortega García, Yanaris, Fdez. Sanz, Javier:
Structural Defects in W-Doped Tio2 (101) Anatase Surface: Density Functional Study. En: The Journal of Physical Chemistry C. 2011. Vol. 115. Núm. 34. Pag. 16970-16976

Plata Ramos, José Javier, Collico, Veronica, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Understanding Acetaldehyde Thermal Chemistry on the Tio2 (110) Rutile Surface: from Adsorption to Reactivity. En: The Journal of Physical Chemistry C. 2011. Vol. 115. Pag. 2819-2825

Graciani Alonso, Jesus, Márquez Cruz, Antonio M., Plata Ramos, José Javier, Ortega García, Yanaris, Cruz Hernández, Norge, et. al.:
Comparative Study on the Performance of Hybrid DFT Functionals in Highly Correlated Oxides: the Case of Ceo2 and Ce2o3. En: Journal of Chemical Theory and Computation. 2011. Vol. 7. Pag. 56-65

Grirrane, Abdessamad, Pastor Navarro, Antonio, Galindo del Pozo, Agustin, Alvarez Gonzalez, Eleuterio, Mealli, Carlo, et. al.:
Thiodiacetate Manganese Chemistry With N Ligands: Unique Control of the Supramolecular Arrangement Over the Metal Coordination Mode. En: Chemistry: A European Journal. 2011. Vol. 17. Pag. 10600-10617

Nadler, Roger, Sanchez de Armas, Mª del Rocío, Fdez. Sanz, Javier:
Coverage and Charge Dependent Adsorption of Butanethiol on the Au(111) Surface: a Density Functional Theory Study. En: Computational and Theoretical Chemistry. 2011. Vol. 975. Pag. 116-121

Sanchez de Armas, Mª del Rocío, Oviedo López, Jaime, San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier:
Direct Vs. Indirect Mechanisms for Electron Injection in Dssc:Catechol and Alizarin. En: Computational and Theoretical Chemistry. 2011. Vol. 975. Pag. 99-105

Fdez. Sanz, Javier:
Structure of the H2o / CU(111) Interface from First-Principles Molecular Dynamics Simulations. En: The Journal of Physical Chemistry C. 2011

Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier, Sánchez Avellaneda, Rafael, Dominguez Leal, Maria Isabel, et. al.:
Gold Nanoparticles on Yttrium Modified Titania: Support Properties and Catalytic Activity. En: Topics in Catalysis. 2011. Vol. 54. Pag. 219-228

Sanchez de Armas, Mª del Rocío, Oviedo López, Jaime, San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier:
Real-Time Td-DFT Simulations in Dye Sensitized Solar Cells: the Electronic Absorption Spectrum of Alizarin Supported on Tio2 Nanoclusters. En: Journal of Chemical Theory and Computation. 2010. Vol. 6. Pag. 2856-2865

Park, Joon B., Graciani Alonso, Jesus, Evans, Jaime, Stacchiola, Dario, Senanayake, Sanjaya D., et. al.:
Gold, Copper, and Platinum Nanoparticles Dispersed on Ceox/Tio2(110) Surfaces: High Water-Gas Shift Activity and the Nature of the Mixed-Metal Oxide At the Nanometer Level. En: Journal of Physics and Chemistry of Solids. 2010. Vol. 132. Pag. 356-363

Branda, María Marta, Cruz Hernández, Norge, Fdez. Sanz, Javier, Illas, Francesc:
Density Functional Theory Study of the Interaction of CU, Ag, and Au Atoms With the Regular Ceo2 (111) Surface. En: The Journal of Physical Chemistry C. 2010. Vol. 114. Pag. 1934-1941

Graciani Alonso, Jesus, Plata Ramos, José Javier, Liu, Ping, Rodríguez, José a, Fdez. Sanz, Javier:
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. En: The Journal of Chemical Physics. 2010. Vol. 132. Pag. 104703-1-104703-8

Márquez Cruz, Antonio M., Graciani Alonso, Jesus, Fdez. Sanz, Javier:
Charge State of Metal Atoms on Oxide Supports: a Systematic Study Based on Simulated Infrared Spectroscopy and Density Functional Theory. En: Theoretical Chemistry Accounts. 2010. Vol. 126. Pag. 265-273

Mukhopadhyay, A. B., Fdez. Sanz, Javier, Musgrave, C: B.:
Effect of Interface Structure on the Ru on Hfo2 Work Function. En: Journal of Materials Science. 2010. Vol. 45. Pag. 4924-4928

Park, Joon B., Graciani Alonso, Jesus, Evans, Jaime, Stacchiola, Dario, Ma, Shuguo, et. al.:
High Catalytic Activity of Au/Ceox/Tio2(110) Controlled by the Nature of the Mixed-Metal Oxide At the Nanometer Level. En: Proceedings of the National Academy of Sciences of the United States of America (PNAS). 2009. Vol. 106. Núm. 13. Pag. 4975-4980

Grau Crespo,Ricardo, Cruz Hernández, Norge, Leeuw, Nora, Fernández Sanz, Javier:
Redox Properties of Gold-Substituted Zirconia Surfaces. En: Journal of Materials Chemistry. 2009. Vol. 19. Núm. 6. Pag. 710-717

Graciani Alonso, Jesus, Fernández Sanz, Javier, Márquez Cruz, Antonio M.:
A Density Functional Study of Initial Steps in the Oxidation of Early Transition Metal Nitrides, Mn (M = SC, Ti, and V). En: The Journal of Physical Chemistry C. 2009. Vol. 113. Núm. 3. Pag. 930-938

Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Role of Coverage and Surface Oxidation Degree in the Adsorption of Acetone on Tio2 (110). a Density Functional Study. En: The Journal of Physical Chemistry C. 2009. Vol. 113. Núm. 46. Pag. 19973-19980

San Miguel Barrera, Miguel Angel, Oviedo López, Jaime, Fernández Sanz, Javier:
CA Deposition on Tio2(110) Surfaces: Insights from Quantum Calculations. En: The Journal of Physical Chemistry C. 2009. Vol. 113. Núm. 9. Pag. 3740-3745

Rodriguez, Jose A., Evans, Jaime, Graciani Alonso, Jesus, Park, Joon B., Liu, Ping, et. al.:
High Water-Gas Shift Activity in Tio2(110) Supported CU and Au Nanoparticles: Role of the Oxide and Metal Particle Size. En: The Journal of Physical Chemistry C. 2009. Vol. 113. Pag. 7364-7370

Graciani Alonso, Jesus, Ortega García, Yanaris, Fdez. Sanz, Javier:
Stability of C-Doped Tio2 (110) Rutile Surface. a Theoretical Study Based on DFT. En: Chemistry of Materials. 2009. Vol. 21. Pag. 1431-1438

Graciani Alonso, Jesus, Hamad, Said, Fdez. Sanz, Javier:
Changing the Physical and Chemical Properties of Titanium Oxynitrides Tin1−Xox by Changing the Composition. En: Physical Review B: Condensed Matter and Materials Physics. 2009. Vol. 80. Pag. 184112-1-184112-10

Branda, María Marta, Castellani, Norberto J, Grau, Ricardo, Leeuw, Nora, Cruz Hernández, Norge, et. al.:
On the Difficulties of Present Theoretical Models to Predict the Oxidation State of Atomic Au Adsorbed on Regular Sites of Ceo2(111). En: The Journal of Chemical Physics. 2009. Pag. 094702-094712

Cruz Hernández, Norge, Grau, Ricardo, Leeuw, Nora, Fdez. Sanz, Javier:
Electronic Charge Transfer Between Ceria Surfaces and Gold Adatoms: a Gga+u Investigation. En: Physical Chemistry Chemical Physics. 2009. Vol. 11. Pag. 5246-5252

Cruz Hernández, Norge, Fdez. Sanz, Javier, Alvarez, Luis Javier:
DFT Study of the Structure of Sr Containing Laalo3 Perovskite. En: Journal of Physic: Condensed Matter. 2009. Vol. 21. Pag. 305502-305507

Grau Crespo,Ricardo, Cruz Hernández, Norge, Fdez. Sanz, Javier, De Leeuw, Nora H:
DFT Modeling of the Interaction of Noble Metals With Ceria and Zirconia Surfaces. En: American Chemical Society. Abstracts of Papers. 2009

Mukhopadhyay, A. B., Musgrave, C: B., Fernández Sanz, Javier:
Atomic Layer Deposition of Hafnium Oxide from Hafnium Chloride and Water. En: Journal of Physics and Chemistry of Solids. 2008. Vol. 130. Núm. 36. Pag. 11996-12006

Graciani Alonso, Jesus, Nambu, Akira, Evans, Jaime, Rodriguez, Jose A., Fernández Sanz, Javier:
Au ? N Synergy and N-Doping of Metal Oxide-Based Photocatalysts. En: Journal of Physics and Chemistry of Solids. 2008. Vol. 130. Núm. 36. Pag. 12056-12063

Jiménez Calzado, Mª Carmen, Cruz Hernández, Norge, Fernández Sanz, Javier:
Effect of on-Site Coulomb Repulsion Term U on the Band-GAP States of the Reduced Rutile (110) Ti O2 Surface. En: Physical Review B: Condensed Matter and Materials Physics. 2008. Vol. 77. Núm. 4. Pag. 045118-1-045118-10

Oviedo López, Jaime, Sanchez de Armas, Mª del Rocío, San Miguel Barrera, Miguel Angel, Fernández Sanz, Javier:
Methanol and Water Dissociation on Tio2 (110): the Role of Surface Oxygen. En: The Journal of Physical Chemistry C. 2008. Vol. 112. Núm. 46. Pag. 17737-17740

Graciani Alonso, Jesus, Alvarez, Luis Javier, Rodríguez, José a, Fernández Sanz, Javier:
N Doping of Rutile Tio2 (110) Surface. a Theoretical DFT Study. En: The Journal of Physical Chemistry C. 2008. Vol. 112. Núm. 7. Pag. 2624-2631

Graciani Alonso, Jesus, Fernández Sanz, Javier, Asaki, T., Nakamura, K., Rodríguez, José a:
Interaction of Oxygen With Tin(001): N<-->o Exchange and Oxidation Process. En: The Journal of Chemical Physics. 2007. Vol. 126. Núm. 24. Pag. 244713-244713

San Miguel Barrera, Miguel Angel, Oviedo López, Jaime, Fernández Sanz, Javier:
Influence of Temperature on the Interaction Between PD Clusters and the Tio2(110) Surface. En: Physical Review Letters. 2007. Vol. 99. Núm. 6. Pag. 066102-1-066102-4

Cruz Hernández, Norge, Fernández Sanz, Javier:
Classical Molecular Dynamics Simulations of Gold Clusters Deposited on Rutile Tio2(1 1 0) Surface. En: Catalysis Today. 2007. Vol. 128. Núm. 3-4 SPE.IS. Pag. 230-234

Fernández Sanz, Javier, Márquez Cruz, Antonio M.:
Adsorption of PD Atoms and Dimers on the Tio2 (110) Surface: a First Principles Study. En: The Journal of Physical Chemistry C. 2007. Vol. 111. Núm. 10. Pag. 3949-3955

Mukhopadhyay, A. B., Fernández Sanz, Javier, Musgrave, C: B.:
First-Principles Investigation of the Structure, Energetics, and Electronic Properties of Ru/Hfo2 Interfaces. En: The Journal of Physical Chemistry C. 2007. Vol. 111. Núm. 26. Pag. 9203-9210

Sanchez de Armas, Mª del Rocío, Oviedo López, Jaime, San Miguel Barrera, Miguel Angel, Fernández Sanz, Javier:
Methanol Adsorption and Dissociation on Tio2(110) from First Principles Calculations. En: The Journal of Physical Chemistry C. 2007. Vol. 111. Núm. 27. Pag. 10023-10028

Cruz Hernández, Norge, Grau Crespo,Ricardo, Fernández Sanz, Javier, Leeuw, Nora:
Theoretical Investigation of the Deposition of CU, Ag and Au Atoms on the Zro2(111) Surface. En: The Journal of Physical Chemistry C. 2007. Vol. 111. Núm. 28. Pag. 10448-10454

Cabo, Alejandro, Claro, Francisco, Menéndez Proupin, Eduardo, Cruz Hernández, Norge, Fdez. Sanz, Javier:
Proposal for a modified Møller-Plesset perturbation theory. En: Physical Review A. 2006. Vol. 73. 10.1103/PhysRevA.73.012510

Cruz Hernández, Norge, Fernández Sanz, Javier, Rodriguez, J. A.:
Unravelling the Origin of the High-Catalytic Activity of Supported Au: a Density-Functional Theory-Based Interpretation. En: Journal of Physics and Chemistry of Solids. 2006. Vol. 128. Núm. 49. Pag. 15600-15601

Cruz Hernández, Norge, Zicovich Wilson, C., Fernández Sanz, Javier:
The Constrained Space Orbital Variation Analysis for Periodic AB Initio Calculations. En: The Journal of Chemical Physics. 2006. Vol. 124. Núm. 19. Pag. 194105-1-194105-6

Nambu, A., Graciani Alonso, Jesus, Rodriguez, J. A., Fernández Sanz, Javier:
N Doping of Tio2(110): Photoemission and Density-Functional Studies. En: The Journal of Chemical Physics. 2006. Vol. 125. Núm. 9. Pag. 094706-1-094706-8

San Miguel Barrera, Miguel Angel, Oviedo López, Jaime, Fernández Sanz, Javier:
Ba Adsorption on the Tio2 (110) Surface. a Density Functional Study. En: Journal of Molecular Structure: Theochem. 2006. Vol. 769. Núm. 1-3. Pag. 237-242

Cruz Hernández, Norge, Fernández Sanz, Javier:
From Periodic DFT Calculations to Classical Molecular Dynamics Simulations. En: Computational Materials Science. 2006. Vol. 35. Núm. 3. Pag. 183-186

Cabo, Alejandro, Claro, Francisco, Menéndez Proupin,Eduardo, Fernández Sanz, Javier:
Proposal for a Modified Moller-Plesset Perturbation Theory. En: Physical Review A: Atomic, Molecular, and Optical Physics. 2006. Vol. 73. Núm. 1. Pag. 012510-1-012510-5

Mukhopadhyay, A. B., Fernández Sanz, Javier, Musgrave, C: B.:
First-Principles Calculations of Structural and Electronic Properties of Monoclinic Hafnia Surfaces. En: Physical Review B: Condensed Matter and Materials Physics. 2006. Vol. 73. Núm. 11. Pag. 115330-1-115330-7

Fernández Sanz, Javier, Márquez Cruz, Antonio M.:
Structure and Dynamics of Methyl-Substituted Beryllocene: [be(C5me5)(2)]. En: Theoretical Chemistry Accounts. 2006. Vol. 116. Núm. 4-5. Pag. 480-485

Graciani Alonso, Jesus, Oviedo López, Jaime, Fernández Sanz, Javier:
V@au-12(-): an Improved Novel Catalyst for CO Oxidation?. En: The Journal of Physical Chemistry B. 2006. Vol. 110. Núm. 23. Pag. 11600-11603

San Miguel Barrera, Miguel Angel, Oviedo López, Jaime, Fernández Sanz, Javier:
Ba Adsorption on the Stoichiometric and Defective Tio(2) (110) Surface from First-Principles Calculations. En: The Journal of Physical Chemistry B. 2006. Vol. 110. Núm. 39. Pag. 19552-19556

Mukhopadhyay, A. B., Fernández Sanz, Javier, Musgrave, C: B.:
First-Principles Investigation of Hydroxylated Monoclinic Hafnia Surfaces. En: Chemistry of Materials. 2006. Vol. 18. Pag. 3397-3403

Ienco, Andrea, Mealli, Carlo, Orlandini, Annabella, Galindo del Pozo, Agustin, Grirrane, Abdessamad, et. al.:
Supramolecular interactions as determining factors of the primary geometry of metallic building blocks. En: Acta Crystallographica. Section A. 2005. Vol. A61. 10.1107/S0108767305086824

Cruz Hernández, Norge, Graciani Alonso, Jesus, Márquez Cruz, Antonio M., Fernández Sanz, Javier:
CU, Ag and Au Atoms Deposited on the [alpha]-Al2o3(0 0 0 1) Surface: a Comparative Density Functional Study. En: Surface science. 2005. Vol. 575. Núm. 1-2. Pag. 189-196

Graciani Alonso, Jesus, Márquez Cruz, Antonio M., Fernández Sanz, Javier:
Role of Vacancies in the Structural Stability of Alpha-Tio: a First-Principles Study Based on Density-Functional Calculations. En: Physical review. B, Condensed Matter. 2005. Vol. 72. Núm. 5. Pag. 1-6

Grirrane, Abdessamad, Pastor Navarro, Antonio, Galindo del Pozo, Agustin, Rio Díaz Jara, Diego del, Orlandini, Annabella, et. al.:
Supramolecular Interactions As Determining Factors of the Geometry of Metallic Building Blocks: Tetracarboxylate Dimanganese Species. En: Angewandte Chemie (International Edition). 2005. Vol. 44. Núm. 22. Pag. 3429-3432

Oviedo López, Jaime, Fernández Sanz, Javier:
Letters: N2o Decomposition on Tio2 (110) from Dynamic First-Principles Calculations. En: The Journal of Physical Chemistry B. 2005. Vol. 109. Núm. 34. Pag. 16223-16226

Fernández Sanz, Javier, Cruz Hernández, Norge:
Mechanism of CU Deposition on the Alpha-Al2o3 (0001) Surface. En: Physical Review Letters. 2005. Vol. 94. Núm. 1

Cruz Hernández, Norge, Fernández Sanz, Javier:
Interaction Potentials from Periodic Density Functional Theory Calculations. Molecular Dynamics Simulations of Au Clusters Deposited on the Tin (001) Surface. En: The Journal of Chemical Physics. 2005. Vol. 123. Pag. 244706-244706-6

Oviedo López, Jaime, San Miguel Barrera, Miguel Angel, Fernández Sanz, Javier:
Oxygen Vacancies on Tio/Sub 2/ (110) from First Principles Calculations. En: The Journal of Chemical Physics. 2004. Vol. 121. Núm. 15. Pag. 7427-7433

Cruz Hernández, Norge, Fernández Sanz, Javier:
Atomistic Simulations of CU Deposition on the [alpha]-Al2o3 (0001) Surface. En: Journal of Molecular Structure: Theochem. 2004. Vol. 709. Núm. 1-3. Pag. 79-85

Cruz Hernández, Norge, Fernández Sanz, Javier:
First Principles Simulations of CU and Au Deposition on [alpha]-Al2o3 (0 0 0 1) Surface. En: Applied Surface Science. 2004. Vol. 238. Núm. 1-4. Pag. 228-232

Márquez Cruz, Antonio M., Fernández Sanz, Javier:
Adsorption of PD Atoms on Gamma-Al2o3: a Density Functional Study of Metal-Support Interactions. En: Applied Surface Science. 2004. Vol. 238. Núm. 1-4. Pag. 82-85

Cruz Hernández, Norge, Márquez Cruz, Antonio M., Fernández Sanz, Javier, Gomes, J.R.B., Illas, Francesc:
Density Functional Theory Study of CO, Rh, and IR Atoms Deposited on the Alpha-Al2o3(0001) Surface. En: The Journal of Physical Chemistry B. 2004. Vol. 108. Núm. 40. Pag. 15671-15678

Cruz Hernández, Norge, Graciani Alonso, Jesus, Fernández Sanz, Javier:
Relaxation of the (001) Surface in Binary SC, Ti and V Nitrides: a First Principles Density Functional Study. En: Surface science. 2003. Vol. 541. Núm. 1-3. Pag. 217-224

Conejo Argandoña, Mª del Mar, Fernández Lainez, Rafael, Rio Díaz Jara, Diego del, Carmona Guzmán, Ernesto, Monge, Angeles, et. al.:
Synthesis, Solid-State Structure, and Bonding Analysis of the Beryllocenes [be(C5me4h)(2)], [be(Be5c5me5)(2)], and [be(C5me5)(C5me4h)]. En: Chemistry: A European Journal. 2003. Vol. 9. Núm. 18. Pag. 4452-4461

Poveda, Flor Marina, Fernández Sanz, Javier, Ruette, Fernando:
A Parametrical Embedding Method for Catalytic Modeling. En: Journal of Molecular Catalysis A: Chemical. 2003. Vol. 191. Núm. 1. Pag. 101-112

Gomes, J.R.B., Illas, Francesc, Cruz Hernández, Norge, Fernández Sanz, Javier, Wander, A., et. al.:
Surface Model and Exchange-Correlation Functional Effects on the Description of PD/Alpha-Al2o3(0001). En: The Journal of Chemical Physics. 2002. Vol. 116. Núm. 4. Pag. 1684-1691

Gomes, J.R.B., Illas, Francesc, Cruz Hernández, Norge, Márquez Cruz, Antonio M., Fernández Sanz, Javier:
Interaction of PD With Alpha-Al2o3(0001): a Case Study of Modeling the Metal-Oxide Interface on Complex Substrates. En: Physical review. B, Condensed Matter. 2002. Vol. 65. Núm. 12

Cruz Hernández, Norge, Fernández Sanz, Javier:
First Principles Study of CU Atoms Deposited on the Alpha- Al2o3(0001) Surface. En: The Journal of Physical Chemistry B. 2002. Vol. 106. Núm. 44. Pag. 11495-11500

Cruz Hernández, Norge, Fernández Sanz, Javier:
A DFT Study of Au Deposition on (001) Surface of Tin. En: Materials Science Forum. 2002. Vol. 383. Pag. 177-184

Centeno Gallego, Miguel Angel, Montes Ramirez, Mario, Fernández Sanz, Javier, Odriozola Gordon, José Antonio:
Drifts Study of Acetone Adsorption Over Alpon Catalysts. En: Materials Science Forum. 2002. Vol. 383. Pag. 105-109

Rabaa, H, Hoffmann, Roald, Cruz Hernández, Norge, Fernández Sanz, Javier:
Theoretical Approach to Ionic Conductivity in Phosphorus Oxynitride Compounds. En: Journal of Solid State Chemistry. 2001. Vol. 161. Núm. 1. Pag. 73-79

Giordano, L., Pacchioni, Gianfranco, Bredow, T., Fernández Sanz, Javier:
CU, Ag, and Au Atoms Adsorbed on Tio2(1&Nbsp;1&Nbsp;0): Cluster and Periodic Calculations. En: Surface science. 2001. Vol. 471. Núm. 1-3. Pag. 21-31

Cruz Hernández, Norge, Fernández Sanz, Javier:
Molecular Dynamics Simulations of PD Deposition on the Alpha- Al2o3 (0001) Surface. En: The Journal of Physical Chemistry B. 2001. Vol. 105. Núm. 48. Pag. 12111-12117

San Miguel Barrera, Miguel Angel, Jiménez Calzado, Mª Carmen, Fernández Sanz, Javier:
Modeling Alkali Atoms Deposition on Tio2 (110) Surface. En: The Journal of Physical Chemistry B. 2001. Vol. 105. Núm. 9. Pag. 1794-1798

Cruz Hernández, Norge, Fernández Sanz, Javier:
Meeting-Abstract: DFT and Molecular Dynamic Study of the Scn, Tin and VN Materials. En: American Chemical Society. Abstracts of Papers. 2001. Vol. 222

Fdez. Sanz, Javier:
A First Principles Density Functional Study of Au Deposition on Tin (001) Surface. En: International Journal of Molecular Sciences. 2001. Vol. 2. Pag. 263-270

Fernández Sanz, Javier, Jiménez Calzado, Mª Carmen, Márquez Cruz, Antonio M.:
DFT Versus CI Determination of the Electron-Transfer Matrix Element in Some Case Examples. En: International Journal of Quantum Chemistry. 2000. Vol. 76. Núm. 3. Pag. 458-463

Jiménez Calzado, Mª Carmen, Fernández Sanz, Javier, Malrieu, J.P.:
Accurate AB Initio Determination of Magnetic Interactions and Hopping Integrals in La2-Xsrxcuo4 Systems. En: The Journal of Chemical Physics. 2000. Vol. 112. Núm. 11. Pag. 5158-5167

Cruz Hernández, Norge, Fernández Sanz, Javier:
AB Initio Group Model Potentials Including Electron Correlation Effects. En: The Journal of Chemical Physics. 2000. Vol. 113. Núm. 15. Pag. 6082-6087

Montilla Ramos, Francisco J., Cruz Hernández, Norge, Rio Díaz Jara, Diego del, Fernández Sanz, Javier, Pastor Navarro, Antonio, et. al.:
MO Rationalization of the Synthesis and Structure of V(N-2,6- (Pr2c6h3)-Pr-I)Cl(CO)(2)(Pme3)(2) Complex. En: Organometallics. 2000. Vol. 19. Núm. 3. Pag. 304-308

Paúl Escolano, Antonio, Odriozola Gordon, José Antonio, San Miguel Barrera, Miguel Angel, Alvarez, Luis Javier, Fernández Sanz, Javier:
Experimental and Molecular Dynamics Simulation Analysis of Lacro/Sub 3/ Precipitation in Chromia Scales. En: Acta Materialia. 2000. Vol. 48. Núm. 11. Pag. 2951-2958

Fernández Sanz, Javier, Cruz Hernández, Norge, Márquez Cruz, Antonio M.:
A First Principles Study of PD Deposition on the Tio2(110) Surface. En: Theoretical Chemistry Accounts. 2000. Vol. 104. Núm. 3-4. Pag. 317-322

Oviedo López, Jaime, Fernández Sanz, Javier, Lopez, Nuria, Illas, Francesc:
Molecular Dynamics Simulations of the Structure of PD Clusters Deposited on the Mgo(001) Surface. En: The Journal of Physical Chemistry B. 2000. Vol. 104. Núm. 18. Pag. 4342-4348

Benitez Jimenez, Jose Jesus, Oviedo López, Jaime, Márquez Cruz, Antonio M., Fernández Sanz, Javier, Odriozola Gordon, José Antonio:
Meeting-Abstract: AB Initio and Experimental Studies on the Structure of Amorphous Aluminosphosphate Oxynitrides (Alpon). En: Materials Science Forum. 2000. Núm. 325-326. Pag. 313-318

Márquez Cruz, Antonio M., Fernández Sanz, Javier, Odriozola Gordon, José Antonio:
Theoretical Investigations of NMR Chemical Shieldings on the Alpon Catalyst System. En: Journal of Non-Crystalline Solids. 2000. Vol. 263-264. Pag. 189-194

Fernández Sanz, Javier, Zicovich Wilson, C.:
A Periodic Hartree-Fock Study of Na Adsorption on the Tio2 (110) Rutile Surface. En: Chemical Physics Letters. 1999. Vol. 303. Núm. 1-2. Pag. 111-116

Jiménez Calzado, Mª Carmen, Fernández Sanz, Javier, Malrieu, J.P., Illas, Francesc:
AB Initio Systematic Determination of the T-J Effective Hamiltonian Parameters for Superconducting CU-Oxides. En: Chemical Physics Letters. 1999. Vol. 307. Núm. 1-2. Pag. 102-108

Montilla Ramos, Francisco J., Monge, Angeles, Gutiérrez Puebla,Enrique, Pastor Navarro, Antonio, Rio Díaz Jara, Diego del, et. al.:
Synthesis, Structural Characterization, and MO Calculations of Vanadium Imido Complexes Containing Bidentate Phosphine Coligands. En: Inorganic Chemistry: including bioinorganic chemistry. 1999. Vol. 38. Núm. 20. Pag. 4462-4466

Jiménez Calzado, Mª Carmen, Fernández Sanz, Javier, Moreira, I.P.R., Malrieu, J.P., Ben Amor, N., et. al.:
Local Character of Magnetic Coupling in Ionic Solids. En: Physical review. B, Condensed Matter. 1999. Vol. 59. Núm. 10

San Miguel Barrera, Miguel Angel, Alvarez, Luis Javier, Fernández Sanz, Javier, Odriozola Gordon, José Antonio:
Cr2o3 (0001) Oxygen-Terminating Surface. a Molecular Dynamics Study. En: Journal of Molecular Structure: Theochem. 1999. Vol. 463. Núm. 1-2. Pag. 185-190

Cruz Hernández, Norge, Fernández Sanz, Javier:
AB Initio Compact Group Model Potentials for Describing Environment Effects in Cluster Calculations. En: Journal of Computational Chemistry. 1999. Vol. 20. Núm. 11. Pag. 1145-1152

Fernández Sanz, Javier, Oviedo López, Jaime, Márquez Cruz, Antonio M., Odriozola Gordon, José Antonio, Montes Ramirez, Mario:
Adsorption of Acetone Onto Mgo: Experimental and Theoretical Evidence for the Presence of a Surface Enolate. En: Angewandte Chemie (International Edition). 1999. Vol. 38. Núm. 4. Pag. 506-509

Jiménez Calzado, Mª Carmen, San Miguel Barrera, Miguel Angel, Fernández Sanz, Javier:
Theoretical Analysis of K Adsorption on Tio2(110) Rutile Surface. En: The Journal of Physical Chemistry B. 1999. Vol. 103. Núm. 3. Pag. 480-486

Márquez Cruz, Antonio M., Fernández Sanz, Javier, Benitez Jimenez, Jose Jesus, Centeno Gallego, Miguel Angel, Odriozola Gordon, José Antonio:
The Short-Range Structure of Aluminophosphate Oxynitride Catalysts. an AB Initio and Experimental Study. En: The Journal of Physical Chemistry B. 1999. Vol. 103. Núm. 49. Pag. 10850-10857

Yang, H., Fdez. Sanz, Javier, Wang, Y., Whitten, J. L.:
Adsorption Energetics of no and CO on Pt(111). En: Journal of Cluster Science. 1999. Vol. 10. Pag. 581-590

Jiménez Calzado, Mª Carmen, Fernández Sanz, Javier:
AB Initio Calculations of the Electron-Transfer Matrix Element in CU-I-CU-II Mixed-Valence Compounds. En: Journal of Physics and Chemistry of Solids. 1998. Vol. 120. Núm. 5. Pag. 1051-1061

San Miguel Barrera, Miguel Angel, Jiménez Calzado, Mª Carmen, Fernández Sanz, Javier:
First Principles Study of Na Adsorption on Tio2 (110) Surface. En: International Journal of Quantum Chemistry. 1998. Vol. 70. Núm. 2. Pag. 351-357

Oviedo López, Jaime, Jiménez Calzado, Mª Carmen, Fernández Sanz, Javier:
Molecular Dynamics Simulations of the Mgo(001) Surface Hydroxylation. En: The Journal of Chemical Physics. 1998. Vol. 108. Núm. 10. Pag. 4219-4225

San Miguel Barrera, Miguel Angel, Jiménez Calzado, Mª Carmen, Fernández Sanz, Javier:
Molecular Dynamics Simulations of Na Deposition on the Tio2(110) Surface. En: Surface science. 1998. Vol. 409. Núm. 1. Pag. 92-100

Oviedo López, Jaime, Fernández Sanz, Javier:
AB Initio Study of the Adsorption of Acetone and Keto-Enol Equilibrium on the Mgo(100) Surface. En: Surface science. 1998. Vol. 397. Núm. 1-3. Pag. 23-33

San Miguel Barrera, Miguel Angel, Fernández Sanz, Javier, Alvarez, Luis Javier, Odriozola Gordon, José Antonio:
Molecular-Dynamics Simulations of Premelting Processes in Cr2o3. En: Physical review. B, Condensed Matter. 1998. Vol. 58. Núm. 10. Pag. 6057-6062

Oviedo López, Jaime, Fernández Sanz, Javier:
Molecular-Dynamics Simulations of (Nao2)(X)(Sio2)(1-X) Glasses: Relation Between Distribution and Diffusive Behavior of Na Atoms. En: Physical review. B, Condensed Matter. 1998. Vol. 58. Núm. 14. Pag. 9047-9053

San Miguel Barrera, Miguel Angel, Alvarez, Luis Javier, Fernández Sanz, Javier, Odriozola Gordon, José Antonio:
Molecular-Dynamics Simulations of Liquid Aluminum Oxide. En: Physical review. B, Condensed Matter. 1998. Vol. 58. Núm. 5. Pag. 2369-2371

Fernández Sanz, Javier, Rabaa, H, Poveda, Flor Marina, Márquez Cruz, Antonio M., Jiménez Calzado, Mª Carmen:
Meeting-Abstract: Theoretical Models for Gamma -al/Sub 2/o/Sub 3/ (110) Surface Hydroxylation: an AB Initio Embedded Cluster Study. En: International Journal of Quantum Chemistry. 1998. Vol. 70. Núm. 2. Pag. 359-365

Jiménez Calzado, Mª Carmen, Malrieu, J.P., Fdez. Sanz, Javier:
Physical Factors Governing the Amplitude of the Transfer Integral in Mixed Valence Compounds. En: Journal of physical chemistry (1952). 1998. Pag. 3659-3667

Uson, R., Fornies, J., Fernández Sanz, Javier, Uson, M. A., Uson, I., et. al.:
Reactions of {[pd(Mu-Sc6f5)(Mu-Dppm)Pd](Mu-Sc6f5)}(4)Center Dot 2o(C2h5)(2). Crystal Structures of the Complexes [(Ph3p)PD(Mu-Sc6f5)(Mu-Dppm)PD(Sc6f5)]center Dot 1.4ch(2)Cl(2) and [(Ph3p)PD(Mu-Sc6f5)(Mu-Dppm)PD(Pph3)]so3cf3 Center Dot 2ch(2)Cl(2) and AB Initio MO Calculations on the Model Systems [(H3p)PD(Mu-H2pch2ph2)(Mu-Sh)PD(Ph3)](+) and [(H3p)PD(Mu-H2pch2ph2)PD(Ph3)](2+). En: Inorganic Chemistry: including bioinorganic chemistry. 1997. Vol. 36. Núm. 9. Pag. 1912-1922

Oviedo López, Jaime, Jiménez Calzado, Mª Carmen, San Miguel Barrera, Miguel Angel, Márquez Cruz, Antonio M., Fernández Sanz, Javier:
An AB Initio Study of the Ch2o Adsorption on the Mgo (100) Surface. Effects of Replacing the Active Mg2+ Ion by Different Metallic Cations. En: Journal of Molecular Structure. 1997. Vol. 390. Núm. 1-3. Pag. 177-181

Márquez Cruz, Antonio M., Oviedo López, Jaime, Fernández Sanz, Javier, Dupuis, Michel:
Parallel Computation of Second Derivatives of RHF Energy on Distributed Memory Computers. En: Journal of Computational Chemistry. 1997. Vol. 18. Núm. 2. Pag. 159-168

Jiménez Calzado, Mª Carmen, Fernández Sanz, Javier:
Dedicated Molecular Orbitals for the Variational Determination of the Electron-Transfer Matrix Element. Method and Application to a CU(I)-CU(II) Mixed Valence Compound. En: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 1997. Vol. 101. Núm. 9. Pag. 1716-1721

Jiménez Calzado, Mª Carmen, Oviedo López, Jaime, San Miguel Barrera, Miguel Angel, Fernández Sanz, Javier:
A Theoretical Study of the Na-Tio2 (001) Rutile Interaction. En: Journal of Molecular Catalysis A: Chemical. 1997. Vol. 119. Núm. 1-3. Pag. 135-142

Márquez Cruz, Antonio M., Fernández Sanz, Javier:
Structure of a Mononuclear Rhenium Catalyst Supported on Mgo: an AB Initio Study. En: Journal of Molecular Catalysis A: Chemical. 1997. Vol. 119. Núm. 1-3. Pag. 195-200

Márquez Cruz, Antonio M., Oviedo López, Jaime, Fernández Sanz, Javier, Benitez Jimenez, Jose Jesus, Odriozola Gordon, José Antonio:
Geometric and Electronic Structure of Amorphous Aluminophosphates. AB Initio and Experimental Studies. En: The Journal of Physical Chemistry B. 1997. Vol. 101. Núm. 46. Pag. 9510-9516

Jiménez Calzado, Mª Carmen, Fernández Sanz, Javier:
AB Initio Calculation of the Electronic Coupling Element in Bimetallic Model Compounds [m-L-M](+), M=be, Mg, Zn; L=o, S, -Ch2-, -C C-; Electron Correlation Effects and Dependence on the Bridge Nature. En: Journal of Molecular Structure: Theochem. 1997. Vol. 390. Pag. 61-65

Alvarez, Luis Javier, Jacobs, J.P., Odriozola Gordon, José Antonio, Fdez. Sanz, Javier:
The Thermostabilising Effect of la Doping on G-Al2o3. a Molecular Dynamics Simulation Study. En: Solid State Ionics: Diffusions and Reactions. 1997. Vol. 95. Pag. 73-79

San Miguel Barrera, Miguel Angel, Márquez Cruz, Antonio M., Fernández Sanz, Javier:
A Theoretical Study of Znch2 and Znsnh2 Electronic Structure and the Znch2-Hznch Photolytic Rearrangement. En: Journal of Physics and Chemistry of Solids. 1996. Vol. 118. Núm. 2. Pag. 429-436

San Miguel Barrera, Miguel Angel, Márquez Cruz, Antonio M., Fernández Sanz, Javier:
Molecular and Electronic Structure of Zinc Carbyne, Hznch, and Zinc Stannyne, Hznsnh, from AB Initio Calculations. En: Journal of physical chemistry (1952). 1996. Vol. 100. Núm. 5. Pag. 1600-1604

Espinosa García,Joaquín, Corchado, José Carlos, Fernández Sanz, Javier, Márquez Cruz, Antonio M.:
Theoretical Values of the Enthalpies of Formation of the Nhx (X=1, 2, 3) Compounds - Importance of the Core-Correlation Effects. En: Chemical Physics Letters. 1995. Vol. 233. Núm. 3. Pag. 220-226

Capitan Aranda, Maria Jose, Odriozola Gordon, José Antonio, Márquez Cruz, Antonio M., Fernández Sanz, Javier:
AB-Initio Scf-MO Study of the Chemisorption of Methane on al and la Oxide Surfaces. En: Journal of Catalysis. 1995. Vol. 156. Núm. 2. Pag. 273-278

Capitan Aranda, Maria Jose, Centeno Gallego, Miguel Angel, Malet Maenner, Maria del Pilar, Carrizosa Esquivel, Ignacio, Odriozola Gordon, José Antonio, et. al.:
Drifts, XPS, XAS, and AB-Initio Study of Lanthanide Oxides Supported on Gamma-Al2o3. En: Journal of physical chemistry (1952). 1995. Vol. 99. Núm. 13. Pag. 4655-4660

Alvarez, Luis Javier, Fernández Sanz, Javier, Capitan Aranda, Maria Jose, Odriozola Gordon, José Antonio, León, L.E.:
Computer Simulation of Gamma-Al2o3 Microcrystal. En: Journal of physical chemistry (1952). 1995. Vol. 99. Núm. 51. Pag. 17872-17876

Mejias Romero, Jose Antonio, Márquez Cruz, Antonio M., Fernández Sanz, Javier, Fernández García,M, Ricart, Josep Manel, et. al.:
On Modeling the Interaction of CO on the Mgo(100) Surface. En: Surface science. 1995. Vol. 327. Núm. 1-2. Pag. 59-73

Alvarez, Luis Javier, León, L.E., Fernández Sanz, Javier, Capitan Aranda, Maria Jose, Odriozola Gordon, José Antonio:
Micropore Formation Mechanisms in Gamma-Al2o3. En: Surface science. 1995. Vol. 322. Núm. 1-3. Pag. 185-192

Mejias Romero, Jose Antonio, Oviedo López, Jaime, Fernández Sanz, Javier:
A Method for Including Environment Polarization Effects in AB-Initio Cluster Embedded Calculations - Application to the Water Deprotonation Over an Ideal al-Mgo Surface. En: Chemical Physics. 1995. Vol. 191. Núm. 1-3. Pag. 133-139

Sierra del Pino,Rafael, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Pente (Unix). En: QCPE Bulletin. 1995. Vol. 15. Núm. 4. Pag. 80-80

Grange, Paul, Bastians, Philippe, Conanec, R, Marchand, R, Laurent, y, et. al.:
A New Strong Basic High Surface Area Catalyst: the Nitrided Aluminophosphate: Alpon and NI-Alpon. En: Studies in Surface Science and Catalysis. 1995. Vol. 91. Pag. 381-389

Márquez Cruz, Antonio M., Anguiano Cristobal, Julio, González González, Antonio Gustavo, Fdez. Sanz, Javier:
A Theoretical Approach to the Molecular Structure of Vinylstannane and Some Structural Isomers. En: Journal of Organometallic Chemistry. 1995. Vol. 486. Pag. 45-50

Alvarez, Luis Javier, León, L.E., Fernández Sanz, Javier, Capitan Aranda, Maria Jose, Odriozola Gordon, José Antonio:
Surface-Structure of Cubic Aluminum-Oxide. En: Physical review. B, Condensed Matter. 1994. Vol. 50. Núm. 4. Pag. 2561-2565

Alvarez, Luis Javier, Fernández Sanz, Javier, Capitan Aranda, Maria Jose, Centeno Gallego, Miguel Angel, Odriozola Gordon, José Antonio:
Surface Models for Gamma-Al2o3 from Molecular-Dynamics Simulations. En: Journal of the Chemical Society. Faraday Transactions. 1993. Vol. 89. Núm. 19. Pag. 3623-3628

Alvarez, Luis Javier, Fernández Sanz, Javier, Capitan Aranda, Maria Jose, Odriozola Gordon, José Antonio:
Onset of Perovskite Formation in the Catalytic-System La2o3/Gamma-Al2o3. En: Catalysis Letters. 1993. Vol. 21. Núm. 1-2. Pag. 89-97

Alvarez, Luis Javier, Fernández Sanz, Javier, Capitan Aranda, Maria Jose, Odriozola Gordon, José Antonio:
Molecular-Dynamics Simulation of the Structure of the Catalytic-System La2o3-Gamma-Al2o3. En: Journal of Molecular Structure: Theochem. 1993. Vol. 106. Pag. 161-166

Márquez Cruz, Antonio M., Fernández Sanz, Javier:
AB Initio Casscf Study of the Electronic Structure of the Transition-Meta Alkylidene-Like Complexes MO-M H2 (M =c, Si, Ge, and Sn). En: Journal of Physics and Chemistry of Solids. 1992. Vol. 114. Núm. 25. Pag. 10019-10024

González González, Antonio Gustavo, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
An Iterative Algorithm for Consistent and Unbiased Estimation of Linear Regression Parameters When There Are Errors in Both the X and y Variables. En: Computers & Chemistry. 1992. Vol. 16. Núm. 1. Pag. 25-27

Alvarez, Luis Javier, Fdez. Sanz, Javier, Capitan Aranda, Maria Jose, Odriozola Gordon, José Antonio:
Molecular Dinamics Studies of the Structure of G-Alumina. En: Chemical Physics Letters. 1992. Vol. 192. Pag. 463-468

Márquez Cruz, Antonio M., Anguiano Cristobal, Julio, Fdez. Sanz, Javier:
A Theoretical Approach to the Molecular Structure and Vibrational Spectrum of the Alc2h4 Complex from Casscf and Uhf Second-Order Perturbation Calculations. En: Journal of physical chemistry (1952). 1992. Vol. 96. Pag. 2115-2118

Márquez Cruz, Antonio M., Daniel, Chantal, Fdez. Sanz, Javier:
The Vacuum-Ultraviolet Spectrum of Fe(CO)5: an Experimental Analysis Supported by a Casscf CCI Study of the Rydberg States. En: Journal of physical chemistry (1952). 1992. Pag. 121-123

Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Electronic Structure of the Transition-Metal-Carbene-Like Complexes (CO)5mo-M'h2 (M'=c, Si, Ge, and Sn). a Theoretical Study Based on AB Initio Casscf Calculations. En: Journal of Physics and Chemistry of Solids. 1992. Vol. 114. Pag. 2903-2909

Márquez Cruz, Antonio M., Fdez. Sanz, Javier, Gelizé, Michel, Dargelos, Alain:
The Vacuum Ultraviolet Spectrum of [mn2(CO)10]. En: Journal of Organometallic Chemistry. 1992. Vol. 434. Pag. 235-240

Márquez Cruz, Antonio M., Fernández Sanz, Javier, Gelizé, Michel, Dargelos, Alain:
AB Initio Calculations of Molecular and Electronic Structure of Disilane. I. Molecular Force Field and Vibrational Spectrum. En: Chemical Physics. 1991. Vol. 149. Núm. 3. Pag. 311-318

Gelizé, Michel, Dargelos, Alain, Márquez Cruz, Antonio M., Fernández Sanz, Javier:
AB Initio Calculations of Molecular and Electronic Structure of Disilane. II Photoelectron and Vacuum UV Electronic Spectra. En: Chemical Physics. 1991. Vol. 149. Núm. 3. Pag. 333-339

Fdez. Sanz, Javier:
Frequency Dependent Hyperpolarizabilities With Application to Formaldehyde and Methyl Fluoride. En: The Journal of Chemical Physics. 1990. Vol. 93. Pag. 8828-8839

Márquez Cruz, Antonio M., Fdez. Sanz, Javier, Dargelos, Alain:
Pente: a Driver for Molecular Optimizations. En: QCPE Bulletin. 1989. Vol. 9. Núm. 2. Pag. 55-56

Fdez. Sanz, Javier, Márquez Cruz, Antonio M.:
Pente: Molecular Optimization Driver. En: QCPE Bulletin. 1989. Vol. 9. Núm. 4. Pag. 127-127

Fdez. Sanz, Javier, Márquez Cruz, Antonio M.:
Molecular Structure and Vibrational Analysis of Distannene from AB Initio Second-Order Perturbation Calculations. a Theoretical Approach to the Tin-X Bond (X=c, Si, Ge, and Sn). En: Journal of physical chemistry (1952). 1989. Vol. 93. Pag. 7328-7333

Márquez Cruz, Antonio M., González González, Antonio Gustavo, Fdez. Sanz, Javier:
AB Initio CI Calculations on the Molecular Structure of Sn2h4 Isomers. En: Chemical Physics. 1989. Vol. 138. Pag. 99-104

Fdez. Sanz, Javier, Márquez Cruz, Antonio M., Pouchan, Claude:
Vibrational Spectra of Stannane: Harmonic Force Field, Raman, and IR Intensities from AB Initio Correlated Wavefunctions. En: Chemical Physics. 1989. Vol. 130. Pag. 451-456

Fdez. Sanz, Javier:
Asymetric Hydrogenation of 2 Benzamido(Acetamido) 3 (2 Thyenyl) 2 Propenoic Acids Catalized by Rhodium Diop Complexes. En: Journal of Molecular Catalysis A: Chemical. 1982. Vol. 16. Pag. 19-25

Fdez. Sanz, Javier:
Carbon 13 NMR Study of the Structure of 2 Hydroxynicotinamides. En: Bull. Cheim. Soc. France. 1981. Pag. 425-428

Fdez. Sanz, Javier:
Ruthenia

Aportaciones a Congresos

Posligua, Victor, Márquez Cruz, Antonio M., Plata Ramos, José Javier, Fdez. Sanz, Javier, Grau Crespo, Ricardo:
Unravelling the role of chemical composition in the thermal transport properties of I-III-VI2 chalcopyrites semiconductors. Sesión no plenaria en Congreso. CMD30 FisMat 2023. Milán (Italia). 2023

Márquez Cruz, Antonio M., Blancas, Ernesto J., Lobato, Álvaro, Plata Ramos, José Javier, Otero de la Roza, Alberto, et. al.:
Tunning the thermal conductivity of filled skutterudites by pressure. Sesión no plenaria en Congreso. CMD30 FisMat 2023. Milán (Italia). 2023

Plata Ramos, José Javier, Blancas, Ernesto J., Márquez Cruz, Antonio M., Posligua, Victor, Fdez. Sanz, Javier, et. al.:
High-throughput optimization of the thermoelectric efficiency of chalcogenides through nano-structuring: ab-initio calculations, machine learning and more. Sesión plenaria en Congreso. 3rd Iberian Thermoeletric Workshop ITW-2023. Campus Tecnológico e Nuclear of IST-UL, Lisbon, Portugal. 2023

Remesal, Elena R., Márquez Cruz, Antonio M., Blancas, Ernesto, Posligua, Victor, Plata Ramos, José Javier, et. al.:
Modelling the lattice thermal conductivity of skutterudites: ab¿initio calculations, machine learning and more. Poster en Congreso. 19th EUROPEAN CONFERENCE ON THERMOELECTRICS. Praga. 2023

Plata Ramos, José Javier, Márquez Cruz, Antonio M., Blancas, Ernesto J, Posligua, Victor, Grau, Ricardo, et. al.:
High¿throughput and accurate prediction of the thermal and electron transport properties of large chemical spaces accelerated by machine learning. Poster en Congreso. 19th EUROPEAN CONFERENCE ON THERMOELECTRICS. Praga. 2023

Fdez. Sanz, Javier:
Computational modeling of heterogeneous catalysis. Sesión plenaria en Congreso. ZCAM and CECAM: Present & Future. Zaragoza. 2023

Posligua, Victor, Remesal, Elena R., Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
High-throughput screening of thermoelectric materials by machine learning. Sesión plenaria en Congreso. Químicos Teóricos Expresión Latina. , - Montevideo, Uruguay. 2023

Márquez Cruz, Antonio M., Caro Campos, Irene, Plata Ramos, José Javier, Fdez. Sanz, Javier:
Physical Insights on the Chemical Factors that Influence the Thermoelectric Properties in Cu- and Ag-based Sulvanites. Sesión plenaria en Congreso. 3rd Iberian Thermoeletric Workshop (ITW-2023). Campus Tecnológico e Nuclear of IST-UL. 2023

Santana, Julia, Blancas, Ernesto, Márquez Cruz, Antonio M., Plata Ramos, José Javier, Fdez. Sanz, Javier:
Exploring the properties of thermoelectric materials from high-throughput computations. Sesión plenaria en Congreso. Zcam-Aseva Metal-Oxide Ultrathin Films and Nanostructures. Zaragoza. 2022

Remesal, Elena R., Graciani, Jesus, Rodriguez, Jose, Fdez. Sanz, Javier:
Water-Gas Shift Reaction on K Promoted Cu/TiO2 Surface. Poster en Congreso. International Conference Theoretical Aspects of Catalysis. Lyon (France). 2022

Remesal, Elena R., Graciani, Jesus, Fdez. Sanz, Javier:
Water-Gas Shift Reaction on Cu/TiO2 Surfaces Promoted by Potassium. Poster en Congreso. 12th Congress on Electronic Structure: Principles and Applications. Vigo. 2022

Blancas, Ernesto, Santana, Julia, Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
High-throughput screening of thermoelectric materials by machine learning. Sesión plenaria en Congreso. XX MRS Meeting. Foz Iguazú (Brasil). 2022

Santana, Julia, Blancas, Ernesto J., Plata Ramos, José Javier, Fdez. Sanz, Javier, Márquez Cruz, Antonio M.:
Accelerated Screening of the Thermoelectric Efficiency of Skutterudites by Machine Learning. Poster en Congreso. 12th Congress on Electronic Structure: Principles and Applications. Vigo. 2022

Plata Ramos, José Javier, Blancas, Ernesto, Santana, Julia, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Exploring the role of chemical composition in the lattice thermal conductivity of thermoelectric materials assisted by machine learning. Sesión plenaria en Congreso. 12th Congress on Electronic Structure: Principles and Applications. Vigo. 2022

Márquez Cruz, Antonio M., Plata Ramos, José Javier, Amaya Suarez, Javier, Fdez. Sanz, Javier:
A combinatorial approach for the study of disordered photo sensitized ferroelectric materials. Sesión no plenaria en Congreso. 3rd International Conference on Applied Surface Science. Pisa, Italia. 2019

Márquez Cruz, Antonio M., Plata Ramos, José Javier, Amaya Suarez, Javier, Fdez. Sanz, Javier:
A combinatorial approach for the study of disordered photosensitized ferroelectric materials. Ponencia en Congreso. 50 Years of Quantum Chemistry in Strasbourg. Estrasburgo (Francia). 2019

Remesal, Elena R., Fdez. Sanz, Javier, Graciani, Jesus, Márquez Cruz, Antonio M.:
Catalytic activity: Potassium as a promoter. Poster en Congreso. XXXVII Reunión Bienal de la Real Sociedad Española de Química. Donostia-San Sebastían. 2019

Remesal, Elena R., Fdez. Sanz, Javier, Graciani, Jesus:
CO2 Activación on Cu/TiO2 Surfaces Promoted by potasium. Ponencia en Congreso. XI Jornada jovenes investigadores en física atómica y molecular. - Cádiz, - Cádiz, Cadiz,. 2019

Remesal, Elena R., Fdez. Sanz, Javier, Graciani, Jesus:
Potassium promoter role on TiO2 and Cu/TiO2 surfaces. Poster en Congreso. Euco-CTC 2019. Perugia, Italia. 2019

Remesal, Elena R., Graciani, Jesus, Rodriguez, Jose A., Fdez. Sanz, Javier:
Co2 Activation on CU/Tio2 Surfaces Promoted by Potassium. Comunicación en congreso. 14 th International Congress on Chemical and Process Engineering. Bolonia. 2019

Fdez. Sanz, Javier, Plata Ramos, José Javier, Graciani, Jesus, Remesal, Elena R.:
CeOx/TiO2 Nanostructured Interfaces as Highly Active Catalysts. Ponencia en Congreso. International Conference on Applied Catalysis and Chemical Engineering. Dubai, E.A.U. 2019

Plata Ramos, José Javier, Amaya Suarez, Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Combining material databases and high-throughput computing for the discovery of new photo-sensitized ferroelectric materials. Ponencia en Congreso. 14th International Conference on Materials Chemistry. Birmingham - Reino Unido. 2019

Plata Ramos, José Javier, Amaya Suarez, Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Photo-sensitizing ferroelectric oxides using materials databases and high-throughput calculations. Ponencia en Congreso. Theoretical Chemistry and Computational Modeling: 20 years promoting Excellence in Science. San Sebastian. 2019

Amaya Suarez, Javier, Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Combining high-throughput and high-performance computing for the discovery of new photo-sensitized ferroelectric structures. Ponencia en Congreso. IUMRS-ICAM International Conference on Advanced Materials. Niza, Francia. 2019

Amaya Suarez, Javier, Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Design of Epitaxially Grown Ferroelectric Perovksite Photosensitizers from High-Throughput Computations. Comunicación en congreso. The 17th International Conference on the Formation of Semiconductor Interfaces. Shanghai, China. 2019

Fdez. Sanz, Javier:
Optoelectronic Properties of the Ag2S/Graphene Interface. Poster en Congreso. The 17th International Conference on the Formation of Semiconductor Interfaces. Shanghai, China. 2019

Amaya Suarez, Javier, Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
High-throughput search of substrates for the discovery of new epitaxy photo-sensitized ferroelectric structures. Comunicación en congreso. 3rd International Conference on Applied Surface Science. Pisa, Italia. 2019

Remesal, Elena R., Fdez. Sanz, Javier, Graciani, Jesus:
CO2 Activation on Cu/TiO2 Surfaces Promoted by Potassium. Poster en Congreso. 11th Congress on Electronic Structure: Principles and Applications. - Toledo, España. 2018

Remesal, Elena R., Graciani, Jesus, Fdez. Sanz, Javier:
Promoting Water Dissociation on TiO2 (110) Surface: The Key Role of pre-Adsorbed Potassium Atoms. Poster en Congreso. 25th International Symposium on chemical Reaction Engineering. Florence. 2018

Amaya Suarez, Javier, Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Optoelectronic properties of copper sulfide nanoparticles. Poster en Congreso. 10th Congress on Electronic Structure: Principles and Applications. Castellón (España). 2016

Remesal, Elena R., Amaya Suarez, Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier, Rincón, Cristina, et. al.:
Interfacial tension determination in hydrocarbon brine mixtures. Poster en Congreso. 10th Congress on Electronic Structure: Principles and Applications. Castellon, España. 2016

Márquez Cruz, Antonio M., Hermosa Tena, María Isabel, Fdez. Sanz, Javier:
Acetaldehyde adsorption and reactivity on the CeO2 (100) surface. Comunicación en congreso. 10th Congress on Electronic Structure: Principles and Applications. Castellón (España). 2016

Graciani, Jesus, Fdez. Sanz, Javier, Rodriguez, Jose A., Stacchiola, Dario J.:
Understanding Ceria-based nanostructured catalysts: Water Gas Shift and Methanol Synthesis reactions example. From experiment and theory. Ponencia en Congreso. 250th American Chemical Society National Meeting & Exposition. Boston, Massachusetts, Estados Unidos de America. 2015

Graciani, Jesus, Fdez. Sanz, Javier, Stacchiola, Dario J., Rodriguez, Jose A.:
Understanding Ceria-based nanostructured catalysts: Water Gas Shift and Methanol Synthesis reactions example. Ponencia en Congreso. Workshop on CeO2-based materials in catalysis and electrochemistry. Schloss Rauischholzhausen, Alemania. 2015

Márquez Cruz, Antonio M., Plata Ramos, José Javier, Fdez. Sanz, Javier:
Understanding the Interplay of Dopants, Interfaces and Anionic Conductivity in Doped Ceria/Zirconia Heteroepitaxial Structures. Comunicación en congreso. 9th Congress on Electronic Structure Principles and Applications. Badajoz (Badajoz). 2014

Graciani Alonso, Jesus, Stacchiola, Dario, Rodriguez, Jose A., Fdez. Sanz, Javier:
Understanding ceria-based water-gas shift (WGS) catalysts. Ponencia en Congreso. Reducible oxide chemistry, structure and functions. COST Action CM1104. 2nd General Meeting. 2013

Fdez. Sanz, Javier, Feria Hernandez, Leticia, Graciani Alonso, Jesus, Plata Ramos, José Javier, Rodriguez, Jose Antonio:
Mechanism of the Water-Gas Shift Reaction at the Metal-Oxide Interface: Insights from first principles calculations. Ponencia en Congreso. Congress of International Society of Theoretical Chemical Physics. Budapest. 2013

Fdez. Sanz, Javier, Plata Ramos, José Javier, Márquez Cruz, Antonio M.:
Charge Transport at CeO2 Interfaces: Electron Mobility and Oxygen Ion Migration. Sesión plenaria en Congreso. Workshop on QUANTUM SYSTEMS IN CHEMISTRY, PHYSICS, AND BIOLOGY. Paraty, Rio de Janeiro, Brazil. 2013

Márquez Cruz, Antonio M., Plata Ramos, José Javier, Ortega García, Yanaris, Fdez. Sanz, Javier, Colon Ibañez, Gerardo, et. al.:
Diseño de materiales fotocatalíticos basados en TiO2 mediante codopado anión-catión: una aproximación multidisciplinar. Comunicación en congreso. SECAT'13 Catalizadores y Reactores Estructurados. 2013

Pacheco Cabrera, Laura Cristina, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
THEORETICAL STUDY OF THE ADSORPTION OF (PbS)n QUANTUM DOTS ON THE TiO2 SURFACE. Poster en Congreso. Reunión Ibérica de Adsorción Sevilla. Ria 201. 2012

Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Gold Adsorption in New 1D Ceria Materials: from atomistic to Nanoscale Models. Poster en Congreso. Reunión Ibérica de Adsorción Sevilla. Ria 201. 2012

Fdez. Sanz, Javier, Plata Ramos, José Javier, Márquez Cruz, Antonio M., Ruiz Tagle, Igor:
Ceria (100) Nanotubes with Negative Strain Energy: A First-Principles Prediction. Poster en Congreso. Electronic Structure: Principles and Applications (Barcelona 2012). 2012

Márquez Cruz, Antonio M., Plata Ramos, José Javier, Ortega García, Yanaris, Fdez. Sanz, Javier, Colon Ibañez, Gerardo:
Making Photo-selective TiO2 mateials by cation-anion codoping: from structure and electronic properties to photoactivity. Poster en Congreso. Electronic Structure: Principles and Applications (Barcelona 2012). 2012

Fdez. Sanz, Javier, Graciani Alonso, Jesus, Plata Ramos, José Javier, Feria Hernandez, Leticia:
Mechanism of surface reactions: Insights from first principles calculations. Comunicación en congreso. COST REDOX General meeting 2012. Charles University, Praga (República Checa). 2012

Fdez. Sanz, Javier, Plata Ramos, José Javier, Márquez Cruz, Antonio M.:
Charge Transport in CeO2: Electron Mobility via Polaron Hopping and Ion-electron Coupling. Ponencia en Congreso. Theory and Applications of Computational Chemistry. Pavia, Italia. 2012

Romero Sarria, Francisca, Plata Ramos, José Javier, Sánchez Avellaneda, Rafael, Márquez Cruz, Antonio M., Fdez. Sanz, Javier, et. al.:
Role des lacunes d'oxygène dans des catalyseurs d'or: dynamique de surface. Ponencia en Congreso. Rèunion plèniére du GDR OR-NANO. Poitiers (France). 2012

Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Electronic Properties and Structure of 1d Ceria Materials: From Atomistic to Nanoscale Models. Poster en Congreso. Mini 2012. 2012

Graciani Alonso, Jesus, Plata Ramos, José Javier, Fdez. Sanz, Javier:
CATALYTIC EFFECTS OF THE NANO-MIXED-METAL OXIDES: THE Metal/CeOX/TiO2(110) WGS-CATALYSTS. Poster en Congreso. Understanding Structure and Functions of Reducible Oxide Systems - A Challenge for Theory and Experiment. Albarracin (Zaragoza). 2011

Fdez. Sanz, Javier, Plata Ramos, José Javier, Márquez Cruz, Antonio M.:
Theoretical characterization of electron mobility via polaron hopping in strongly correlated systems: The case of bulk ceria. Comunicación en congreso. Understanding Structure and Functions of Reducible Oxide Systems - A Challenge for Theory and Experiment. 2011

Fdez. Sanz, Javier, Graciani Alonso, Jesus, Plata Ramos, José Javier:
Mechanism of the Water-Gas Shift Reaction: Insights from First Principles Calculations. Comunicación en congreso. Watoc2011. . Santiago de Compostela. 2011

Park, Joon B., Evans, Jaime, Plata Ramos, José Javier, Stacchiola, Dario, Fdez. Sanz, Javier, et. al.:
CATALYTIC EFFECTS OF THE NANO-MIXED-METAL OXIDES: THE Metal/CeOX/TiO2(110) WGS-CATALYSTS. Poster en Congreso. Understanding Structure and Functions of Reducible Oxide Systems- A Challenge for Theory and Experiment. 2011

Park, Joon B., Evans, Jaime, Plata Ramos, José Javier, Stacchiola, Dario, Fdez. Sanz, Javier, et. al.:
CATALYTIC EFFECTS OF THE NANO-MIXED-METAL OXIDES: THE Metal/CeOX/TiO2(110) WGS-CATALYSTS. Poster en Congreso. Understanding Structure and Functions of Reducible Oxide Systems- A Challenge for Theory and Experiment. Albarracin (Zaragoza). 2011

Sanchez de Armas, Mª del Rocío, Oviedo López, Jaime, San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier:
Direct Vs. Indirect Mechanisms for Electron Injection in Dssc. Poster en Congreso. Oorgdagar 2011. Stenungsbaden, Suecia. 2011. Oorgdagar 2011. 54. 54

Oviedo López, Jaime, San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier:
Direct Vs. Indirect Mechanisms for Electron Injection in Dssc. Poster en Congreso. Oorgdagar 2011. Stenungsbaden, Suecia. 2011. Oorgdagar 2011. 54. 54

Sanchez de Armas, Mª del Rocío, Oviedo López, Jaime, San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier:
Molecular Modification of Coumarin Dyes for More Efficient Dye Sensitized Solar Cells. Poster en Congreso. Watoc 2011. Santiago de Compostela. 2011. Watoc 2011. PII 130. PII 130

Oviedo López, Jaime, San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier:
Molecular Modification of Coumarin Dyes for More Efficient Dye Sensitized Solar Cells. Comunicación en congreso. Watoc 2011. Santiago de Compostela. 2011. Watoc 2011. PII 130. PII 130

Nadler, Roger, Fdez. Sanz, Javier:
Cdse Quantum Dots Exposed to a Time-Dependent Electric Field: Effect of Basis Set and Functional on the Absorption Spectrum. Poster en Congreso. Watoc 2011. Santiago de Compostela. 2011. Watoc 2011. PII-294. PII-294

Plata Ramos, José Javier, Ruiz Tagle Gutiérrez, Igor Alberto, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Electronic Properties and Structure of 1d Ceria Materials: from Atomistic to Nanoscale Models. Poster en Congreso. Watoc 2011. Santiago de Compostela. 2011. Watoc 2011. 151. 151

Márquez Cruz, Antonio M., Plata Ramos, José Javier, Collico, Veronica, Fdez. Sanz, Javier:
Understanding Acetaldehyde Thermal Chemistry on the Tio2 (110) Rutile Surface: from Adsorption to Reactivity. Conferencia Congreso no publicada. Watoc 2011. Santiago de Compostela. 2011. Watoc 2011. 1. 1

Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Gold Nanoparticles on y Modified Tio2: from Structure and Electronic Properties to Reactivity. Poster en Congreso. Electronic Structure Principles and Applications. Oviedo. 2010. Electronic Structure Principles and Applications. 139. 139

Ortega García, Yanaris, Plata Ramos, José Javier, Márquez Cruz, Antonio M., Cruz Hernández, Norge, Fdez. Sanz, Javier:
Origin of Photoactivity and Selectivity of W-,N-Codoping Tio2. Poster en Congreso. Electronic Structure Principles and Applications. Oviedo. 2010. Electronic Structure Principles and Applications. 132. 132

Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Role of Coverage and Surface Oxidation Degree in the Adsorption of Acetone on Tio2 (110). a Density Functional Study. Poster en Congreso. Electronic Structure Principles and Applications. Oviedo. 2010. Electronic Structure Principles and Applications. 125. 125

Nadler, Roger, Fdez. Sanz, Javier:
First-Principles Investigation of Neutral and Charged Au(111)-H2o Interfaces by Molecular Dynamics Simulations. Poster en Congreso. Electronic Structure Principles and Applications. Oviedo. 2010. Electronic Structure Principles and Applications. P077. P077

Sanchez de Armas, Mª del Rocío, Oviedo López, Jaime, San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier:
Coumarin Derivatives for Dye Sensitized Solar Cells: a Td-DFT Study. Poster en Congreso. Electronic Structure Principles and Applications Espa 2010. Oviedo, Spain. 2010. Electronic Structure Principles and Applications Espa 2010. 121. 121

Fdez. Sanz, Javier, Graciani Alonso, Jesus, Plata Ramos, José Javier, Rodríguez, José a:
High Water-Gas Shift Activity of CU, Au and Pt Dispersed on Ceox/Tio2(110): the Nature of the Mixed-Metal Oxide At the Nanometer Level. Comunicación en congreso. International Conference on Theoretical Aspects of Catalysis. Japan. 2010. 13th International Conference on Theoretical Aspects of Catalysis. 15. 15

Fdez. Sanz, Javier, Graciani Alonso, Jesus, Plata Ramos, José Javier, Liu, Ping, Rodríguez, José a:
CU, Au and Pt Dispersed on Ceox/Tio2(110): Highly Active Catalysts for Water-Gas Shift. Comunicación en congreso. Pacifichem 2010. Hawaii, USA. 2010. 2010 International Chemical Congress of Pacific Basin Societies. 210. 210

Sanchez de Armas, Mª del Rocío, San Miguel Barrera, Miguel Angel, Oviedo López, Jaime, Fdez. Sanz, Javier:
Real-Time Td-DFT Simulations in Dye Sensitized Solar Cells: Organic Dyes Supported on Tio2 Nanoclusters. Conferencia Congreso no publicada. III Congreso de Fisicoquímica Teórica y Computacional. Instituto Venezolano de Investigaciones Científicas (Ivic) Caracas, Venezuela. 2010. III Congreso de Fisicoquímica Teórica y Computacional. 10. 10

Graciani Alonso, Jesus, Park, Joon B., Evans, Jaime, Plata Ramos, José Javier, Stacchiola, Dario, et. al.:
Outstanding Catalytic Effect of a Mixed-Metal Oxide At the Nanometer Level: the M/Ceox/Tio2(110) Catalysts. Comunicación en congreso. Ceria 2010. Workshop on Cerium Oxide. Modena, Italia. 2010. Ceria 2010. 21. 21

Graciani Alonso, Jesus, Park, Joon B., Evans, Jaime, Plata Ramos, José Javier, Stacchiola, Dario, et. al.:
The Catalytic Effect of a Mixed-Metal Oxide At the Nanometer Level: a Combined Experimental-Theoretical Study on the Highly Active M/Ceox/Tio2(110) Catalysts. Poster en Congreso. Electronic Structure Principles and Applications Espa 2010. Oviedo, Spain. 2010. Electronic Structure Principles and Applications Espa 2010. 98. 98

Graciani Alonso, Jesus, Park, Joon B., Evans, Jaime, Plata Ramos, José Javier, Stacchiola, Dario, et. al.:
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. Poster en Congreso. Titania for All Seasons: Multifunctionality of an Undercover Semiconductor. Bremen, Alemania. 2010. Titania for All Seasons: Multifunctionality of an Undercover Semiconductor. 15. 15

Márquez Cruz, Antonio M., Fdez. Sanz, Javier, Plata Ramos, José Javier:
Modelling the Reactivity At Solid Surfaces: a Workflow Scenario. Conferencia Congreso no publicada. Cost D37 - Joint Working Group and Management Comitee Meeting. Praga (República Checa). 2009. Cost D37 - Joint Working Group and Management Comitee Meeting. 0. 0

Márquez Cruz, Antonio M., Fdez. Sanz, Javier, Plata Ramos, José Javier:
Gold Nanoparticles on y Modified Tio2: a Case for Data Mining. Comunicación en congreso. Cost D37 Working Group Wg05 Meeting - Cambridge. Cambridge, Reino Unido. 2009. Cost D37 Working Group Wg05 Meeting - Cambridge (UK). 0. 0

Centeno Gallego, Miguel Angel, Sánchez Avellaneda, Rafael, Romero Sarria, Francisca, Dominguez Leal, Maria Isabel, Plata Ramos, José Javier, et. al.:
Molecular Dynamics Simulation Study of Gold Interaction With Modified Tio2 Surfaces. Poster en Congreso. Gold 2009. the International Conference on Gold Science, Technology and Its Applications. Heidelberg, Alemania. 2009. The 5th International Conference on Gold Science, Technology and Its Applications. 320. 320

Márquez Cruz, Antonio M., Fdez. Sanz, Javier, Plata Ramos, José Javier:
Adsorption of Acetone on Tio2. Comunicación en congreso. Jornadas Ibéricas de Supercomputación. 2009. Jornadas Ibéricas de Supercomputación. 2. 2

Plata Ramos, José Javier, Ortega García, Yanaris, Cruz Hernández, Norge, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
W-, N-Codoped Tio2: a Density Functional Theory Insight Into Its Structure and Photocatalytic Properties. Poster en Congreso. 3rd Meeting on High Performance Computing in Molecular Simulation. Madrid (Spain). 2009. 3rd Meeting on High Performance Computing in Molecular Simulation. 38. 38

Márquez Cruz, Antonio M., Fdez. Sanz, Javier, Plata Ramos, José Javier:
Gold Particles on y Modified Tio2: a Computational Study. Conferencia Congreso no publicada. 3rd Meeting on High Performance Computing in Molecular Simulation. Madrid (Spain). 2009. 3rd Meeting on High Performance Computing in Molecular Simulation. 32. 32

Fdez. Sanz, Javier, Graciani Alonso, Jesus, Rodriguez, Jose A.:
CU, Au and CE Nanoparticles Supported on Tio2(110) As Highly Efficient Catalysts for Water Gas Shift Reactions. Comunicación en congreso. Computer Simulation of Oxides: Dopants, Defects and Surfaces. Trinity College, Dublin, Irlanda. 2009. Computer Simulation of Oxides Workshop. 17. 17

Graciani Alonso, Jesus, Plata Ramos, José Javier, Rodriguez, Jose A., Evans, Jaime, Yang, Fan, et. al.:
Water Gas Shift Reaction on a Highly Active Inverse Ceox/CU(111) Catalyst: Unique Role of Ceria Nanoparticles. Poster en Congreso. Computer Simulation of Oxides: Dopants, Defects and Surfaces. Trinity College, Dublin, Irlanda. 2009. Computer Simulation of Oxides Workshop. 42. 42

Rodriguez, Jose A., Park, Joon B., Graciani Alonso, Jesus, Evans, Jaime, Stacchiola, Dario, et. al.:
High Catalytic Activity of Ceox/Au(111) and Au/Ceox/Tio2(110): Special Properties of Ceox Nanoparticles. Comunicación en congreso. Avs 56th International Symposium. San José CA (USA). 2009. Avs 56th International Symposium and Exhibition. 85. 85

Fdez. Sanz, Javier, Graciani Alonso, Jesus, Rodriguez, Jose A.:
Mechanism of Surface Reactions: Insights from First Principles Calculations. Comunicación en congreso. 11th International Conference on Advanced Materials. Rio de Janeiro, Brasil. 2009. 11th International Conference on Advanced Materials (Icam 2009). 203. 203

Fdez. Sanz, Javier, Rodriguez, Jose A., Graciani Alonso, Jesus:
Catalisis Heterogenea: Mecanismo de las Reacciones en Superficie. Comunicación en congreso. XXXV Congreso de Quimicos Teoricos en Espresion Latina. Isla de San Andres, Colombia. 2009. XXXV Congreso de Quimicos Teoricos en Espresion Latina. 20. 20

Fdez. Sanz, Javier, Graciani Alonso, Jesus, Rodriguez, Jose A.:
Mechanism of Surface Reactions: Insights from First Principles Calculations. Comunicación en congreso. Latin American School on Computational Material Science. Santiago de Chile, Chile. 2009. Latin American School on Computational Material Science. 10. 10

Fdez. Sanz, Javier, Graciani Alonso, Jesus, Rodriguez, Jose A.:
Water Gas Shift Reaction Mechanism At Surfaces: Au, CU and Ceox Nanoparticles Supported on Tio2(110). Comunicación en congreso. Molecular Photoreactivity on Metal Oxide Surfaces from First Principles. Madrid, Spain. 2009. Molecular Photoreactivity on Metal Oxide Surfaces from First Principles. 10. 11

Ortega García, Yanaris, Cruz Hernández, Norge, Menéndez Proupin,Eduardo, Fdez. Sanz, Javier:
A Density Functional Theory Study of Gold Atoms Supported on Anatase Modified With Nitrogen. Comunicación en congreso. Mssc2009 - AB Intio Modelling in Solid State Chemistry. Imperial College London. 2009. Mssc2009 - AB Intio Modelling in Solid State Chemistry. 6. 6

Ortega García, Yanaris, Cruz Hernández, Norge, Fdez. Sanz, Javier:
A Density Functional Theory Study of Sb-Doping Tio2 Rutile. Poster en Congreso. 3er Meeting on High Performance Computing in Molecular Simulation. CSIC, Madrid. 2009. 3er Meeting on High Performance Computing in Molecular Simulation. 18. 18

Márquez Cruz, Antonio M., Fdez. Sanz, Javier, Plata Ramos, José Javier:
Acetone Adsorption on Rutile Tio2 (110) Surface from First Principles Calculations. Comunicación en congreso. Ccwf: Computational Chemistry Workflows. Berlin, Alemania. 2008. Cost D37 - Ccwf. 0. 0

Cruz Hernández, Norge, Grau Crespo,Ricardo, Leeuw, Nora, Fdez. Sanz, Javier:
Energy Landscape for Atomic Gold Adsorption At the Ceo2(111) Surface: a Dft+u Study. Poster en Congreso. Materials Simulations Laboratory. New Horizons in Modelling Surface Processes. Londres. 2008. Materials Simulations Laboratory. New Horizons in Modelling Surface Processes. 1. 1

Cruz Hernández, Norge, Fdez. Sanz, Javier:
Introducción a los Métodos para la Simulación de Materiales. Comunicación en congreso. Enip2008. Encuentro Nacional de Investigación en Postgrados. 2008. Enip2008. Encuentro Nacional de Investigación en Postgrados. 1. 1

Cruz Hernández, Norge, Fdez. Sanz, Javier:
Classical Molecular Dynamic Simulation of Gold Cluster Deposition on Tin (001) Surface. Comunicación en congreso. VII Encontro da Sbpmat2008. Brasil. 2008. VII Encontro da Sbpmat2008. 1. 1

Cruz Hernández, Norge, Grau Crespo,Ricardo, Leeuw, Nora, Fdez. Sanz, Javier:
Energy Landscape for Atomic Gold Adsorption At the Ceo2(111) Surface: a Dft+u Study. Poster en Congreso. VII Encontro da Sbpmat2008. Brasil. 2008. VII Encontro da Sbpmat2008. 1. 1

Sanchez de Armas, Mª del Rocío, Oviedo López, Jaime, San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier:
Electronic Absorption Spectra of Solar Cell Dyes from DFT Calculations. Poster en Congreso. Electronic Structure: Principles and Applications 2008. Palma de Mallorca (Spain). 2008. Espa 2008 Electronic Structure: Principles and Applications. 73. 73

Nadler, Roger, Sanchez de Armas, Mª del Rocío, Fdez. Sanz, Javier:
First Principles Simulations of Metal/Water Interface. Conferencia Congreso no publicada. 59th Annual Meeting of the International Society of Electrochemistry. 2008. 59th Annual Meeting of the International Society of Electrochemistry, Ise 2008. 1. 1

Graciani Alonso, Jesus, Nambu, Akira, Evans, Jaime, Rodriguez, Jose A., Fdez. Sanz, Javier:
Au-N Synergy and N-Doping of Metal Oxide-Based Photocatalysts. Comunicación en congreso. Avs 55th International Symposium and Exhibition. Boston, MA (USA). 2008. Avs 55th International Symposium and Exhibition. 98. 98

Fdez. Sanz, Javier, Graciani Alonso, Jesus, Rodriguez, J. A.:
Gold Atoms Deposited on N-Doped Tio2 (110) Rutile Surface. Comunicación en congreso. International Conference Catalysis. Kyoto, Japon. 2008. Icc 14 Pre-Symposium. 1. 2

Fdez. Sanz, Javier, Graciani Alonso, Jesus, Rodriguez, J. A.:
Gold Atoms Deposited on N-Doped Tio2 (110) Rutile Surface. Comunicación en congreso. 8th. Watoc. Sydney (Australia). 2008. Watoc. 1. 2

Márquez Cruz, Antonio M., Graciani Alonso, Jesus, Fdez. Sanz, Javier:
First Steps in the Oxidation of Early Transition Metal Nitrides. Conferencia Congreso no publicada. Gridchem Cost D37 Management Committee and Multi Working Group Meeting. 2008. Gridchem Cost D37 Management Committee and Multi Working Group Meeting. 0. 0

Park, Joon B., Stacchiola, Dario, Graciani Alonso, Jesus, Ma, Shuguo, Nambu, Akira, et. al.:
Growth of Ceox Nanoparticles on Tio2(110). Comunicación en congreso. Avs 55th International Symposium and Exhibition. Boston, MA (USA). 2008. Avs 55th International Symposium and Exhibition. 148. 148

Graciani Alonso, Jesus, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Interaction of Oxygen With Tin (001) and Scn (001): a DFT Study. Conferencia Congreso no publicada. The Fifth International Workshop on Oxide Surfaces. Lake Tahoe, California, EE.UU. 2007. The Fifth Interantional Workshop on Oxide Surfaces (Iwox-V). 22. 22

Graciani Alonso, Jesus, Márquez Cruz, Antonio M., Cruz Hernández, Norge, Fdez. Sanz, Javier:
Adsorption of CO on Supported Transition Metals: Probing the Metal Surface Charge from First Principles Calculations. Poster en Congreso. The Fifth International Workshop on Oxide Surfaces. Lake Tahoe, California, EE.UU. 2007. The Fifth Interantional Workshop on Oxide Surfaces (Iwox-V). 103. 103

Cruz Hernández, Norge, Fdez. Sanz, Javier:
De los Cálculos Periódicos a la Dinámica Molecular Clásica. Comunicación en congreso. Emfimin 2007. VI Encuentro de Modelos Físicos y Metmáticos en Ingeniería. Santiago de Chile. 2007. Emfimin 2007. VI Encuentro de Modelos Físicos y Metmáticos en Ingeniería. 1. 1

Cruz Hernández, Norge, Rodríguez, José a, Fdez. Sanz, Javier:
Modelización de la Oxidación de CO Sobre Au/Tiox/MO(112). Comunicación en congreso. XXXIII Congreso Internacional de Químicos Teóricos de Expresión Latina. La Habana. 2007. XXXIII Congreso Internacional de Químicos Teóricos de Expresión Latina. 1. 1

Cruz Hernández, Norge, Fdez. Sanz, Javier:
Metal Deposited on Metal Oxide and Metal Nitride. Comunicación en congreso. Workshop 2007. Simulación Molecular: Cálculos de Energía Libre Aplicados a Sistemas Biológicos. Universidad de Talca, Talca, Chile. 2007. Workshop 2007. Simulación Molecular: Cálculos de Energía Libre Aplicados a Sistemas Biológicos. 1. 1

Musgrave, C: B., Mukhopadhyay, A. B., Fdez. Sanz, Javier:
Quantum Simulations of Complex Chemical Processes; Atomic Layer Deposition and Catalysis. Comunicación en congreso. American Chemical Society Spring Meeting. Stanford. 2007. American Chemical Society Spring Meeting. 120. 150

Musgrave, C: B., Mukhopadhyay, A. B., Fdez. Sanz, Javier:
Quantum Molecular Dynamics Simulations of the Atomic Layer Deposition of High-K Dielectrics. Comunicación en congreso. Materials Research Society Spring Meeting. San Francisco, EEUU. 2007. Materials Research Society Spring Meeting. 180. 210

Musgrave, C: B., Mukhopadhyay, A. B., Fdez. Sanz, Javier:
Quantum Simulations of Atomic Layer Deposition of Hfo2. Comunicación en congreso. American Vacuum Society Annual Atomic Layer Deposition Meeting. San Diego, CA. 2007. American Vacuum Society Annual Atomic Layer Deposition Meeting. 655. 678

Musgrave, C: B., Mukhopadhyay, A. B., Fdez. Sanz, Javier:
Quantum Simulations of Atomic Layer Deposition of Hfo2. Comunicación en congreso. American Chemical Society National Meeting. Boston, MA. 2007. American Chemical Society National Meeting. 655. 680

Musgrave, C: B., Mukhopadhyay, A. B., Fdez. Sanz, Javier:
Molecular Dynamics Simulations of Hfo2 Atomic Layer Deposition. Comunicación en congreso. American Vacuum Society Annual Meeting. Seattle, Wa. 2007. American Vacuum Society Annual Meeting. 432. 463

Musgrave, C: B., Mukhopadhyay, A. B., Fdez. Sanz, Javier:
Simulations of Hfo2 Interfaces With Ge and Gaas. Comunicación en congreso. Materials Research Society Fall Meeting. Boston (USA). 2007. Materials Research Society Fall Meeting. 551. 589

Mukhopadhyay, A. B., Fdez. Sanz, Javier, Musgrave, C: B.:
Predictions of the Electronic and Atomic Structure of the Ru/Hfo2 and Hfo2/Ge Interfaces. Comunicación en congreso. Initiative for Nanoscale Materials and Processing Review. Stanford CA. 2007. Initiative for Nanoscale Materials and Processing Review. 180. 210

Mukhopadhyay, A. B., Fdez. Sanz, Javier, Musgrave, C: B.:
Atomic Layer Deposition of Hafnium Oxide: a Detailed Reaction Mechanism from First Principles Periodic Calculations. Comunicación en congreso. American Vacuum Society Atomic Layer Deposition Annual Meeting. San Diego, CA. 2007. American Vacuum Society Atomic Layer Deposition Annual Meeting. 195. 221

Márquez Cruz, Antonio M., Fdez. Sanz, Javier, Graciani Alonso, Jesus:
Computación Paralela en Catálisis Heterogenea Computacional. Comunicación en congreso. I Reunión Sobre e-Ciencia Andaluza. 2007. I Reunión Sobre e-Ciencia Andaluza (Proyecto e-CA). 0. 0

Cruz Hernández, Norge, Fdez. Sanz, Javier, Rodríguez, José a:
Active Gold on Titania: Modeling from DFT Calculations. Poster en Congreso. Catalytic Nano-Oxide Research and Development in Europe: Present and Future . 2006. Catalytic Nano-Oxide Research and Development in Europe: Present and Future. 1. 1

Cruz Hernández, Norge, Fdez. Sanz, Javier, Zicovich Wilson,Claudio Marcelo:
The Constraines Space Orbital Variation Analysis Under AB Initio Periodic Boundary Conditions. Poster en Congreso. The Constraines Space Orbital Variation Analysis Under AB Initio Periodic Boundary Conditions. Kyoto. 2006. The Constraines Space Orbital Variation Analysis Under AB Initio Periodic Boundary Conditions. 1. 1

Cruz Hernández, Norge, Rodríguez, José a, Fdez. Sanz, Javier:
Active Gold on Titania: Modeling from DFT Calculations. Poster en Congreso. 11th International Conference on Theoretical Aspects of Catalysis . Berlin. 2006. 11th International Conference on Theoretical Aspects of Catalysis. 1. 1

Sanchez de Armas, Mª del Rocío, Oviedo López, Jaime, San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier:
Methanol Adsorption and Dissociation on Tio2 (110) from First Principles Calculations. Poster en Congreso. Espa 2006: Electronic Structure: Principles and Applications. Santiago de Compostela. 2006. Espa 2006: Electronic Structure: Principles and Applications. 162. 162

Graciani Alonso, Jesus, Fdez. Sanz, Javier, Márquez Cruz, Antonio M.:
Computationally Probing the Charge of Metal Atoms Supported on Oxide Surfaces. Poster en Congreso. Catalytic Nano-Oxide Research and Development in Europe: Present and Future . 2006. Catalytic Nano-Oxide Research and Development in Europe: Present and Future. P28. P28

Fdez. Sanz, Javier, Oviedo López, Jaime, Márquez Cruz, Antonio M., Odriozola Gordon, José Antonio:
Modeling of Surface Reactions: the Keto-Enol Equilibrium on the Mgo Surface. Poster en Congreso. Espa 2006: Electronic Structure: Principles and Applications. Santiago de Compostela. 2006. Espa 2006: Electronic Structure: Principles and Applications. 168. 168

Graciani Alonso, Jesus, Rodríguez, José a, Fdez. Sanz, Javier:
DFT Study of the Oxidation of Tin and Scn (001) Surfaces. Poster en Congreso. 11th International Conference on Theoretical Aspects of Catalysis . Berlin. 2006. 11th International Conference on Theoretical Aspects of Catalysis. P17. P17

Mukhopadhyay, A. B., Fdez. Sanz, Javier, Musgrave, C: B.:
Hfo2 Dielectric Surfaces and Interfaces. Comunicación en congreso. Semiconductor Research Corporation Engineering Research Center for Environmentally Benign Semiconductor Processing Teleconference. Stantford. 2006. Semiconductor Research Corporation Engineering Research Center for Environmentally Benign Semiconductor Processing Teleconference. 1155. 1170

Mukhopadhyay, A. B., Fdez. Sanz, Javier, Musgrave, C: B.:
Quantum Simulations of Atomic Layer Deposition of Hfo2. Comunicación en congreso. The Electrochemical Society Annual Meeting. Denver, CO. 2006. The Electrochemical Society Annual Meeting. 368. 391

Mukhopadhyay, A. B., Fdez. Sanz, Javier, Musgrave, C: B.:
AB Initio Phase Diagrams for Water Adsorbed on Monoclinic Hfo2. Comunicación en congreso. American Institute of Chemical Engineers Annual Meeting. San Francisco, CA. 2006. American Institute of Chemical Engineers Annual Meeting. 195. 221

Mukhopadhyay, A. B., Fdez. Sanz, Javier, Musgrave, C: B.:
The Electronic Structure of Metals on High-K Dielectrics; Metal Induced GAP States for the Ru and Ruo2 on Hfo2 Interfaces. Comunicación en congreso. American Institute of Chemical Engineers Annual Meeting. San Francisco, CA. 2006. American Institute of Chemical Engineers Annual Meeting. 541. 582

Mukhopadhyay, A. B., Fdez. Sanz, Javier, Musgrave, C: B.:
Quantum Molecular Dynamics Simulations of the Ald of Hfo2. Comunicación en congreso. American Institute of Chemical Engineers Annual Meeting. San Francisco, CA. 2006. American Institute of Chemical Engineers Annual Meeting. 120. 150

Mukhopadhyay, A. B., Fdez. Sanz, Javier, Musgrave, C: B.:
Hfo2 Deposition, Surfaces and Interfaces. Comunicación en congreso. Special Seminar, Department of Electrical Engineering. Stanford, CA. 2006. Special Seminar, Department of Electrical Engineering. 180. 210

Mukhopadhyay, A. B., Fdez. Sanz, Javier, Musgrave, C: B.:
Periodic Simulations of Ru Gate Electrodes on Hfo2 for Pmos. Comunicación en congreso. Initiative for Nanoscale Materials and Processing Review. Stanford CA. 2006. Initiative for Nanoscale Materials and Processing Review. 1155. 1170

Oviedo López, Jaime, San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier:
Methanol Adsorption and Dissociation on Tio2 (110) from First Principles Calculations. Comunicación en congreso. Chitel 2006. Côtes de Cartthage, Tunisie. 2006. Chitel 2006. 41. 41

Sanchez de Armas, Mª del Rocío, Oviedo López, Jaime, San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier:
Methanol Adsorption and Dissociation on Tio2 (110) from First Principles Calculations. Poster en Congreso. Chitel 2006. Côtes de Cartthage, Tunisie. 2006. Chitel 2006. 41. 41

Ienco, Andrea, Mealli, Carlo, Orlandini, Annabella, Galindo del Pozo, Agustin, Grirrane, Abdessamad, et. al.:
Supramolecular Interactions As Determining Factors of the Primary Geometry of Metallic Building Blocks. Poster en Congreso. Congress of the Internacional Union of Crystallography. Florencia, Italia. 2005. XX Congress of the Internacional Union of Crystallography. C309. C309

Cruz Hernández, Norge, Zicovich Wilson,Claudio Marcelo, Fdez. Sanz, Javier:
Extensión del Método de Análisis Csov al Cálculo AB Initio Bajo Condiciones Periódicas. Poster en Congreso. XXXI Congresso Internacional de Químicos Teóricos de Expresión Latina. Isla Margarita, Venezuela. 2005. XXXI Congresso Internacional de Químicos Teóricos de Expresión Latina. 1. 1

San Miguel Barrera, Miguel Angel, Oviedo López, Jaime, Fdez. Sanz, Javier:
Ba Adsorption on the Tio2 (110) Surface. a Density Functional Study. Poster en Congreso. XXXI Congresso Internacional de Químicos Teóricos de Expresión Latina. Isla Margarita, Venezuela. 2005. XXXI Congresso Internacional de Químicos Teóricos de Expresión Latina. 0. 0

Mukhopadhyay, A. B., Fdez. Sanz, Javier, Musgrave, C: B.:
Cluster and Periodic Simulations of Atomic Layer Deposition of Hfo2. Comunicación en congreso. Initiative for Nanoscale Materials and Processing Review. Stanford CA. 2005. Initiative for Nanoscale Materials and Processing Review. 247. 269

Cruz Hernández, Norge, Fdez. Sanz, Javier:
The Third "San Luis" Symposium on Surfaces Interfaces and Catalysis. Conferencia Congreso no publicada. The Third San Luis Sympusium on Surface Interface and Catalysis. Venezuela. 2004. Theoretical Studies of Transition Metal Deposition on Metal Oxide Surfaces. 55. 56

Fdez. Sanz, Javier:
DFT and Classical Molecular Dynamic Simulation of Gold Cluster Deposition on Rutile Tio2(110) Surface. Poster en Congreso. Theory of Atomic and Molecular Clusters, Tamc4. Toulouse. 2004. DFT and Classical Molecular Dynamic Simulation of Gold Cluster Deposition on Rutile Tio2(110) Surface. 10. 10

Fdez. Sanz, Javier:
Molecular Dynamic Simulation of Gold Cluster Deposition on Rutile Tio2(110) Surface. Poster en Congreso. European Research Conference on Cluster - Surface Interactions. Giens, Toulon. 2004. Molecular Dynamic Simulation of Gold Cluster Deposition on Rutile(110) Surface. 1. 2

Galindo del Pozo, Agustin, Grirrane, Abdessamad, Pastor Navarro, Antonio, Montilla Ramos, Francisco J., Orlandini, Annabella, et. al.:
Factors That Control the Formation of an Unusual Tetracarboxylate Dimanganese Structure. Comunicación en congreso. III Euchem Conference on Nitrogen Ligands in Organometallic Chemistry and Homogeneous Catalysis. Camerino, Italia. 2004. III Euchem Conference on Nitrogen Ligands in Organometallic Chemistry and Homogeneous Catalysis. 23. 23

Jiménez Calzado, Mª Carmen, Cruz Hernández, Norge, Fdez. Sanz, Javier:
Band Structure of Non-Stoichiometric Rutile (110) Tio2 Surface from First Principles Calculations. Poster en Congreso. Espa 2004. Valladolid. 2004. Espa 2004 Electronic Structure: Principles and Applications. A68. A68

Cruz Hernández, Norge, Fdez. Sanz, Javier:
DFT and Classical Molecular Dynamic Simulation of Gold Cluster Deposition on Rutile Tio2(110) Surface. Poster en Congreso. Theory of Atomic and Molecular Clusters, Tamc4. Toulouse. 2004. Theory of Atomic and Molecular Clusters, Tamc4. 10. 10

Cruz Hernández, Norge, Fdez. Sanz, Javier:
Molecular Dynamic Simulation of Gold Cluster Deposition on Rutile Tio2(110) Surface. Poster en Congreso. Euroconference on Cluster Systems and Nanotubes: Cluster - Surface Interactions. Giens, Francia. 2004. Euroconference on Cluster Systems and Nanotubes: Cluster - Surface Interactions. 1. 1

Cruz Hernández, Norge, Fdez. Sanz, Javier:
From Periodic DFT Calculations to Classical Molecular Dynamic Simulations. Comunicación en congreso. XXX Congresso Internacional de Químicos Teóricos de Expressao Latina, Quitel2004. Porto, Portugal. 2004. XXX Congresso Internacional de Químicos Teóricos de Expressao Latina, Quitel2004. 1. 1

Cruz Hernández, Norge, Fdez. Sanz, Javier:
Classical Molecular Dynamic Simulation of Gold Cluster Deposition on Tin(001) Surface. Poster en Congreso. Espa 2004. Valladolid. 2004. Espa 2004 Electronic Structure: Principles and Applications. B68. B68

Cruz Hernández, Norge, Fdez. Sanz, Javier:
DFT and Classical Molecular Dynamic Simulation of Gold Cluster Deposition on Rutile Tio2(110) Surface. Poster en Congreso. Computational Chemical Dynamics from Gas-Phase to Condensed-Phase Systems. Minneapolis, USA. 2004. Computational Chemical Dynamics from Gas-Phase to Condensed-Phase Systems. 1. 1

Fdez. Sanz, Javier, Alvarez Rodriguez, Maria Angeles:
PD Atoms Deposited on Tio2 (110) Rutile Surface. a Theoretical Study Based on DFT Calculations. Poster en Congreso. Espa 2004. Valladolid. 2004. Espa 2004 Electronic Structure: Principles and Applications. B64. B64

Graciani Alonso, Jesus, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
The Role of Vacancies in the Structure of Alpha-Tio: a DFT Study. Poster en Congreso. Espa 2004. Valladolid. 2004. Espa 2004 Electronic Structure: Principles and Applications. (. )

Oviedo López, Jaime, San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier:
Oxygen Vacancies on Tio2(110) from First-Principles Calculations. Poster en Congreso. Espa 2004. Valladolid. 2004. Espa 2004 Electronic Structure: Principles and Applications. 10. 20

Cruz Hernández, Norge, Fdez. Sanz, Javier:
A First Principle Density Functional Study of Metal Deposition on Alpha-Al2o3(0001) Surface. Poster en Congreso. XI International Congress on Quantum Chemistri. Universidad de Bonn. 2003. XI International Congress on Quantum Chemistry. 1. 2

Cruz Hernández, Norge, Fdez. Sanz, Javier:
First Principle Simulations of CU Deposition on Alpha-Al2o3(0001) Surface. Poster en Congreso. Fisrt International Meeting on Applied Physics. Badajoz - España. 2003. First International Meeting on Applied Physics. 1. 2

Fdez. Sanz, Javier, Cruz Hernández, Norge:
Simulación de Metales Depositados Sobre Óxidos Metálicos. Comunicación en congreso. Congres International Des Chimistes Theoriciens D'expression Latine. Marrakech, Marruecos. 2003. Chitel 2003. 1. 2

Fdez. Sanz, Javier, Cruz Hernández, Norge:
Molecular Dynamics Simulations of CU Deposition on Alpha-Al2o3. Poster en Congreso. Acc National Meeting . New Orleans. 2003. Acc National Meeting (225). 1. 2

Fdez. Sanz, Javier, Anguiano Cristobal, Julio:
Cr2o3 (0001) Oxygen-Terminating Surface. a Molecular Dynamics Study. Comunicación en congreso. Nuevas Perspectivas en la Intervencion Psicopedagogica: II. Orientacion, Educaion Especial y Formacion del Profesorado. 2002. XXV Reunión de la Asociación Española de Ciencia Regional. 0. 0

Anguiano Cristobal, Julio, Fdez. Sanz, Javier:
Metal Support Interactions: AB Initio Study of the PD/Alpha-Al2o3 (0001) Interaction. Comunicación en congreso. Nuevas Perspectivas en la Intervencion Psicopedagogica: II. Orientacion, Educaion Especial y Formacion del Profesorado. 2002. XXV Reunión de la Asociación Española de Ciencia Regional. 0. 0

Fdez. Sanz, Javier, San Miguel Barrera, Miguel Angel:
Experimental and AB Initio Structural Study of the Alpon and Related Catalyst Sy Stems. Comunicación en congreso. Nuevas Perspectivas en la Intervencion Psicopedagogica: II. Orientacion, Educaion Especial y Formacion del Profesorado. 2002. XXV Reunión de la Asociación Española de Ciencia Regional. 0. 0

Fdez. Sanz, Javier, Cruz Hernández, Norge:
DFT Calculations and MD Simulations of Transition Metal Deposition on Metal Oxide Surfaces. Comunicación en congreso. Fundamentals Aspects of Surface Science. San Feliu de Guixols, España. 2001. Fundamental Aspects of Surface Science. 22. 23

Cruz Hernández, Norge, Fdez. Sanz, Javier:
Deposición de Metales Sobre un Soporte. Análisis de la Interacción (DFT) y Estructura de la Interfase (Dm). Comunicación en congreso. Congrès Des Chimistes Théoriciens D'expression Latine. Chitel 2001. Toulouse,Francia. 2001. Congrès Des Chimistes Théoriciens D¿Expression Latine. Chitel 2001. 1. 2

Cruz Hernández, Norge, Fdez. Sanz, Javier:
DFT and Molecular Dynamics Study of the Scn, Tin and VN Materials. Comunicación en congreso. American Chemical Society National Meeting. Chicago (EEUU). 2001. 222nd American Chemical Society Meeting. 1. 2

Cruz Hernández, Norge, Fdez. Sanz, Javier:
DFT and Molecular Dynamics Calculations of PD Deposition on the Alpha-Al2o3 (0001) Surface. Poster en Congreso. Reunión Bienal Real Sociedad Española de Física. Santander (ESPAÑA). 2001

Cruz Hernández, Norge, Fdez. Sanz, Javier:
DFT and Molecular Dynamics Simulations of PD Deposition on the Alpha-Al2o3 (0001) Surface. Poster en Congreso. Density Functional Theory for the Study of Complex Oxides. The Royal Institution of Great Britain, London, Inglaterra. 2001. Density Functional Theory for the Study of Complex Oxides. 1. 2

Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Experimental and AB Initio Structural Study of the Alpon and Related Catalyst Systems. Poster en Congreso. International Conference on Theoretical Aspects of Heterogeneous Catalysis. La Colle sur Loup, Francia. 2000. 8th International Conference on Theoretical Aspects of Heterogeneous Catalysis. 75. 75

Cruz Hernández, Norge, Fdez. Sanz, Javier:
A First Principle Study of the CU Deposition on the Alpha-Al2o3 (0001) Surface. Poster en Congreso. Third European Conference on Computational Chemistry. Budapest. 2000. Third European Conference on Computational Chemistry. 193. 193

Odriozola Gordon, José Antonio, Alvarez, Luis Javier, Fdez. Sanz, Javier:
On the Understanding of Glasses Using Molecular Dynamics Simulations. Ponencia en Congreso. Groupement de Recherche Nouveaux Materiaux Pour Dechets 2000. Roscoff, Francia. 2000. Gdr Nomade 2000. 46. 46

Márquez Cruz, Antonio M., Marquez, A., Fdez. Sanz, Javier, Odriozola Gordon, José Antonio, Centeno Gallego, Miguel Angel:
Incorporation of Nitrogen Into Alpon and Mixed Malpon (M=ga,in,TL). Effects on Structure and Thermal Stability. Ponencia en Congreso. International Symposium on Nitrides. Santander (ESPAÑA). 2000. Isn't 3. 3. 3

Centeno Gallego, Miguel Angel, Montes Ramirez, Mario, Fdez. Sanz, Javier, Odriozola Gordon, José Antonio:
Drifts Study of the Acetone Adsorption Over Alpon Catalysts. Ponencia en Congreso. International Symposium on Nitrides. Santander (ESPAÑA). 2000. Isn't 3. 12. 12

Cruz Hernández, Norge, Fdez. Sanz, Javier:
A DFT Study of the Au Deposition on the Tin (001) Surface. Poster en Congreso. International Symposium on Nitrides. Santander (ESPAÑA). 2000. Isn't 3. 0. 0

Cruz Hernández, Norge, Fdez. Sanz, Javier:
DFT and Molecular Dynamics Calculations of PD Deposition on the Alpha-Al2o3 (000 1) Surface. Poster en Congreso. 2000 Joint Conference on Declarative Programming. La Habana. 2000. Otros. 0. 0

Fdez. Sanz, Javier, Márquez Cruz, Antonio M., Cruz Hernández, Norge:
Análisis de la Interacción Metal-Soporte: Adsorción de PD Sobre Alpha-Al2o3 y Tio2 (Rutilo). Poster en Congreso. XXV Congresso Internazionale Dei Chimici Teorici di Espressione Latina. Nápoles (Italia). 1999. XXV Congresso Internazionale Dei Chimici Teorici di Espressione Latina. 142. 142

Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Metal-Support Interaction: AB Initio Study of the PD/Alpha-Al2o3 (0001) Interaction. Poster en Congreso. International Conference on Theoretical Aspects of Heterogeneous Catalysis. Cat 98. Tarragona. 1998. 7th International Conference on Theoretical Aspects of Heterogeneous Catalysis. Cat 98. 35. 35

Márquez Cruz, Antonio M., Fdez. Sanz, Javier, Odriozola Gordon, José Antonio:
Geometric and Electronic Structure of Amorphous Aluminophosphates. AB Initio and Experimental Studies. Poster en Congreso. International Conference on Theoretical Aspects of Heterogeneous Catalysis. Cat 98. Tarragona. 1998. 7th International Conference on Theoretical Aspects of Heterogeneous Catalysis. Cat 98. 34. 34

Benitez Jimenez, Jose Jesus, Oviedo López, Jaime, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
AB Initio and Experimental Studies of Amosphous Aluminophosphate Oxynitrides (Alpon). Conferencia Congreso no publicada. International Symposium on Nitrides. Limerick, Irlanda. 1998. Isn't 2. Cn02. Cn02

Paúl Escolano, Antonio, Luna Doña, Carmen, Ager, Francisco J., San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier, et. al.:
Optimisation of the High Temperature Oixdation Behaviour of Conventional Stainless Steels by Surface Applied Rare Earth Elements. Comunicación en congreso. ECSC Information Day. Stainless Steels - New Products and Developments, Sevilla, Spain, 6 October 1998. 1998. Proccedings of the ECSC Information Day. Stainless Steels - New Products and Developments, Sevilla, Spain, 6 October 1998. 22. 34

Benitez Jimenez, Jose Jesus, Oviedo López, Jaime, Marquez, A., Fdez. Sanz, Javier, Odriozola Gordon, José Antonio:
AB Initio and Experimental Studies on the Structure of Amorphous Aluminophosphate Oxynitride (Alpon). Ponencia en Congreso. International Symposium on Nitrides. Limerick, Irlanda. 1998. Isn't 2. 15. 15

San Miguel Barrera, Miguel Angel, Jiménez Calzado, Mª Carmen, Fdez. Sanz, Javier:
Modelling Interactions Between Alkali Metals and Tio2 (110) Rutile Surface. Poster en Congreso. Metal-Ligand Interactions in Chemistry, Physics and Biology. Cetraro, Italia. 1998. Metal-Ligand Interactions in Chemistry, Physics and Biology. 0. 0

Jiménez Calzado, Mª Carmen, San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier:
Small Polarons in Non.stoichiometric Rutile Tio2: Electron Transfer Reactions in Solid State. Poster en Congreso. Metal-Ligand Interaction in Chemistry, Physics and Biology. Cetraro, Italia. 1998. Metal-Ligand Interaction in Chemistry, Physics and Biology. 0. 0

San Miguel Barrera, Miguel Angel, Jiménez Calzado, Mª Carmen, Fdez. Sanz, Javier:
Promotion of the (110) Rutile Surface by Alkaly Metals. Poster en Congreso. International Conference on Theoretical Aspects of Heterogeneous Catalysis. Cat 98. Tarragona. 1998. 7th International Conference on Theoretical Aspects of Heterogeneous Catalysis. Cat 98. 0. 0

Jiménez Calzado, Mª Carmen, San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier:
A Theoretical Approach for Understanding the Hopping Conductivity in Solid State. Poster en Congreso. International Conference on Theoretical Aspects of Heterogeneous Catalysis. Cat 98. Tarragona. 1998. 7th International Conference on Theoretical Aspects of Heterogeneous Catalysis. Cat 98. 0. 0

Jiménez Calzado, Mª Carmen, Fdez. Sanz, Javier:
Hopping Conductivity in Non-Stoichiometric Rutile Tio2. Poster en Congreso. Workshop on Computational Chemistry. Miraflores de la Sierra (España). 1998. Workshop on Computational Chemistry. 0. 0

Fdez. Sanz, Javier, San Miguel Barrera, Miguel Angel, Odriozola Gordon, José Antonio:
An Explanation for the Reactive Element Effect. Poster en Congreso. Workshop on Computational Chemistry. Miraflores de la Sierra (España). 1998. Workshop on Computational Chemistry. 0. 0

Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Metal-Support Interaction: AB Initio Study of the PD/Tio2(110) and PD/Alpha-Al2o3 (0001) Interaction. Conferencia Congreso no publicada. Workshop on Computational Chemistry. Miraflores de la Sierra (España). 1998. Workshop on Computational Chemistry. 24. 24

Oviedo López, Jaime, Jiménez Calzado, Mª Carmen, Fdez. Sanz, Javier:
Molecular Dynamics of the Mgo(100) Surface. Poster en Congreso. Euroconference on Total Energy Methods to Study the Dynamics of Surface Processes. Corfu (Grecia). 1997. Euroconference on Total Energy Methods to Study the Dynamics of Surface Processes. 0. 0

San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier:
Cr2o3 (0001) Oxygen-Terminating Surface. an MD Study. Poster en Congreso. Euroconference. Total Energy Methods to Study the Dynamics of Surface Processes. Corfu (Grecia). 1997. Euroconference. Total Energy Methods to Study the Dynamics of Surface Processes. 0. 0

Fdez. Sanz, Javier, Rabaa, H, Poveda, Flor Marina, Jiménez Calzado, Mª Carmen, Márquez Cruz, Antonio M.:
Cluster Models for the (110) Gamma-Al2o3 Surface. AB Initio Study of the Gamma-Al2o3 Hydroxylation. Poster en Congreso. International Congress of Quantum Chemistry. Atlanta, USA. 1997. 9th International Congress of Quantum Chemistry. 281. 281

San Miguel Barrera, Miguel Angel, Jiménez Calzado, Mª Carmen, Fdez. Sanz, Javier:
First Principles Study of Na Adsorption on Tio2 (110) Surface. Comunicación en congreso. International Congress of Quantum Chemistry. Atlanta, USA. 1997. 9th International Congress of Quantum Chemistry. 0. 0

Fdez. Sanz, Javier, Oviedo López, Jaime, Jiménez Calzado, Mª Carmen:
Molecular Dynamics Simulations of the Mgo (100) Surface Hydroxylation. Comunicación en congreso. Symposium on Quantum Theory and Simulation of Bulk, Surface and Interface Phenomena. Raleigh, USA. 1997. Symposium on Quantum Theory and Simulation of Bulk, Surface and Interface Phenomena. 0. 0

San Miguel Barrera, Miguel Angel, Jiménez Calzado, Mª Carmen, Fdez. Sanz, Javier:
Na Adsorption on (110) Rutile Surface. a Model from AB Initio and Molecular Dyna Mics. Poster en Congreso. Total Energy Methods to Study the Dynamics of Surface Processes. Corfu, Grecia. 1997. Total Energy Methods to Study the Dynamics of Surface Processes. 0. 0

San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier:
Superficial Phenomena on Cr2o3 (0001) Defective Surfaces. Conferencia Congreso no publicada. Euco-Cc2, Second European Conference on Computational Chemistry. Lisboa (Portugal). 1997. Euco-Cc2, Second European Conference on Computational Chemistry. 0. 0

Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Structure of a Mononuclear Re Catalyst Supported on Mgo. an AB Initio Study. Conferencia Congreso no publicada. International Conference on Theoretical Aspects of Heterogeneous Catalysis. Tarragona, España. 1996. 6th International Conference on Theoretical Aspects of Heterogeneous Catalysis. 38. 38

Jiménez Calzado, Mª Carmen, Oviedo López, Jaime, San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier:
A Theoretical Study of the Na-Tio2 (001) Rutile Interaction. Poster en Congreso. International Conference on Theoretical Aspects of Heterogeneous Catalysis. Tarragona, España. 1996. 6th International Conference on Theoretical Aspects of Heterogeneous Catalysis. 0. 0

Alvarez, Luis Javier, Sánchez Sánchez,Jorge, Fdez. Sanz, Javier, Odriozola Gordon, José Antonio:
A Critical Review of G-Alumina Quantum Mechanical and Molecular Dynamics Studies. Comunicación en congreso. Unam-Cray Supercomputing Conference. Ciudad de Mexico. 1996. Unam-Cray Supercomputing Conference. 00. 00

Oviedo López, Jaime, Jiménez Calzado, Mª Carmen, San Miguel Barrera, Miguel Angel, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Estudio AB Initio de las Propiedades Acido-Base de la Superficie del Mgo Puro y Modificado con Cationes Metalicos. Comunicación en congreso. Congreso Internacional de Quimicos Teoricos de Expresion Latina Quitel95. Pucon (Chile). 1995. XXII Congreso Internacional de Quimicos Teoricos de Expresion Latina Quitel95. 0. 0

Oviedo López, Jaime, Jiménez Calzado, Mª Carmen, San Miguel Barrera, Miguel Angel, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Tratamiento AB Initio de Fenomenos Localizados en Oxidos Metalicos Mediante Modelos Discretos. Comunicación en congreso. Taller Iberoamericano de Catalisis Computacional Cyted V.4. Cartagena de Indias (Colombia). 1995. II Taller Iberoamericano de Catalisis Computacional Cyted V.4. 0. 0

Oviedo López, Jaime, Fdez. Sanz, Javier:
Estudio Teorico de la Adsorcion y Enolizacion de la Acetona en la Superficie de Mgo. Comunicación en congreso. Taller Iberoamericano de Catalisis Computacional Cyted V.4. Sevilla (España). 1995. I Taller Iberoamericano de Catalisis Computacional Cyted V.4. 0. 0

Benitez Jimenez, Jose Jesus, Márquez Cruz, Antonio M., Oviedo López, Jaime, Centeno Gallego, Miguel Angel, Fdez. Sanz, Javier, et. al.:
Una Nueva Familia de Catalizadores Basicos Solidos: Aluminofosfatos Nitrurados (Alpon). Comunicación en congreso. Reunion Anual del Grupo Especializado de Catalisis. Peñiscola (España). 1995. Reunion Anual del Grupo Especializado de Catalisis (Ragec95). 87. 88

Fdez. Sanz, Javier:
Deposición de Metales Sobre un Soporte. Análisis de la Interacción (DFT) y Estructura de la Interfase (Dm). Comunicación en congreso. Congreso Internacional de Quimicos Teoricos de Expresion Latina Quitel95. Pucon (Chile). 1995. XXII Congreso Internacional de Quimicos Teoricos de Expresion Latina Quitel95. 1. 2

San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier, Márquez Cruz, Antonio M.:
Estructura de Carbenos Metálicos. Comunicación en congreso. Taller Iberoamericano de Catalisis Computacional Cyted V.4. 1995. Taller Iberoamericano de Catalisis Computacional Cyted V.4. 0. 0

Alvarez, Luis Javier, Capitan Aranda, Maria Jose, Odriozola Gordon, José Antonio, Fdez. Sanz, Javier:
Surface Structure and Reconstruction of the Catalyc System La2o3/¿¿-Al2o3. a Molecular Dynamic Study. Comunicación en congreso. Eurosolid. Louvain-la-Neuve. 1995. Eurosolids. 00. 00

Mejias Romero, Jose Antonio, Oviedo López, Jaime, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
AB Initio Compact Model Potentials. Theoretical Approach to the Keto-Enol Equilibrium on the Mgo Surface. Poster en Congreso. Quantum Chemical Aspects of Heterogeneous Catalysis. Catalysis Workshop. Berlin, Alemania. 1994. Quantum Chemistry Aspects of Heterogeneous Catalysis. 0. 0

Mejias Romero, Jose Antonio, Oviedo López, Jaime, Capitan Aranda, Maria Jose, Odriozola Gordon, José Antonio, Márquez Cruz, Antonio M., et. al.:
Potenciales Modelo de Grupo. Aplicacion al Estudio de la Quimisorcion de Metano y Acetona Sobre Oxidos Metalicos. Comunicación en congreso. Cyted: Red Tematica de Catalisis Computacional. 1er Taller Iberoamericano. Malaga, España. 1994. Cyted: Red Tematica de Catalisis Computacional. 1er Taller Iberoamericano. 0. 0

Grange, Paul, Bastians, Philippe, Conanec, R, Marchand, R, Laurent, y, et. al.:
A New Strong Basic High Surface Area Catalyst: the Nitrided Aluminophosphate: Alpon and NI-Alpon. Comunicación en congreso. Sixth International Symposium on the Scientific Bases for the Preparation of Heterogeneous Catalysts. Louvain-la-Neuve. 1994. Proceedings of the Sixth International Symposium on the Scientific Bases for the Preparation of Heterogeneous Catalysts. 00. 00

Capitan Aranda, Maria Jose, Oviedo López, Jaime, Odriozola Gordon, José Antonio, Fdez. Sanz, Javier:
AB Initio Scf MO Study on Chemisorption of Ch4 on al and la Oxides. Poster en Congreso. First European Congress on Catalysis Europacat-I. Montpellier (Francia). 1993. First European Congress on Catalysis (Europacat-I). 944. 944

Capitan Aranda, Maria Jose, Márquez Cruz, Antonio M., Oviedo López, Jaime, Fdez. Sanz, Javier, Odriozola Gordon, José Antonio:
Estudio AB Initio de la Quimisorcion de Metano en Oxidos de Aluminio y Lantano. Comunicación en congreso. Reunion Anual del Grupo Especializado de Catalisis. Cordoba (España). 1993. Reunion Anual del Grupo Especializado de Catalisis (Ragec93). 0. 0

Capitan Aranda, Maria Jose, Malet Maenner, Maria del Pilar, Centeno Gallego, Miguel Angel, Fdez. Sanz, Javier, Odriozola Gordon, José Antonio:
Influence of the Electronic Structure of Lanthanide Cations on the Catalyst Activity in the Coupling of Methane. Comunicación en congreso. Europacat-1 . Montpellier. 1993. Europacat-1. 810. 810

Capitan Aranda, Maria Jose, Centeno Gallego, Miguel Angel, Malet Maenner, Maria del Pilar, Carrizosa Esquivel, Ignacio, Fdez. Sanz, Javier, et. al.:
Influencia de la Estructura Superficial en el Acoplamiento Oxidativo de Metano. Comunicación en congreso. Encuentro Cotec de Investigadores Jovenes con la Industria. Segovia. 1992. III Encuentro Cotec de Investigadores Jovenes con la Industria. 51. 51

Pacheco Cabrera, Laura Cristina, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Structural and electronic properties of lead sulfide quantum dots from first principles calculations. Poster en Congreso

Otra participación en Otras Publicaciones

Remesal, Elena R. (Autor/a), Plata Ramos, José Javier (Coeditor/a), Márquez Cruz, Antonio M. (Coeditor/a), Fdez. Sanz, Javier (Coeditor/a):
XI International Workshop on Oxide Surfaces abstract book. Otras Publicaciones. 2018. Inglés

Patentes:

Odriozola Gordon, José Antonio, Fdez. Sanz, Javier, Gandia, Luis Maria, Conanec, R, Montes Ramirez, Mario, et. al.:
Catalyseurs À Base D¿un Aluminophosphate, Leur Procédé de Préparation Et Leur Application À Des Reactions de Condensation Et de Deshydrogenation. Patente de invención, Propiedad industrial. Solicitud: 1995-01-01

Odriozola Gordon, José Antonio, Marchand, R, Grange, Paul, Montes Ramirez, Mario, Bastians, Philippe, et. al.:
Catalyseurs À Base Dun Aluminophosphate, Leur Procédé de Préparation Et Leur Application À Des Reactions de Condesation. Patente de invención, Propiedad industrial. Solicitud: 1994-01-01

Tesis dirigidas y co-dirigidas:

Amaya Suarez, Javier:
Propiedades optoelectrónicas de óxidos y sulfuros metálicos. Tesis Doctoral. 2019

Nadler, Roger:
Electronic and Structural Properties of Metal Chalcogenides Quantum Dots. A Theoretical Study Based on First-Principles Calculations. Tesis Doctoral. 2014

Plata Ramos, José Javier:
Ceria for All Seasons. From Quantum Chemistry to Applications. Tesis Doctoral. 2013

Sanchez de Armas, Mª del Rocío:
Simulación de la Actividad del Colorante en el Proceso de Captación de Energía en Celdas Solares Sensibilizadas. Tesis Doctoral. 2010

Graciani Alonso, Jesus:
Oxinitruros de Titanio: Oxidación de Tin y Nitruración de Tio2, y su Influencia en la Interacción Metal-Soporte. Tesis Doctoral. 2007

Cruz Hernández, Norge:
Adsorción de Metales Sobre Óxidos y Nitruros Metálicos. Tesis Doctoral. 2002

San Miguel Barrera, Miguel Angel:
Simulacion Mediante Dinamica Molecular de Oxidos Metalicos Refractarios. Tesis Doctoral. 1998

Oviedo López, Jaime:
Aplicaciones de Métodos Teóricos al Estudio de Sólidos: Adsorción de Hcho, Ch3coch3 y H2o Sobre la Superficie de Mgo, y Dinámica Molecular de Sílice y Silicatos Sódicos Vítreos. Tesis Doctoral. 1998

Jiménez Calzado, Mª Carmen:
Desarrollo y Aplicación de Métodos Teóricos en el Estudio de Reacciones de Transferencia Electrónica en Sistema de Valencia Mixta. Tesis Doctoral. 1998

Mejias Romero, Jose Antonio:
Descripción Mecanocuántica de Fenómenos Locales. Adsorción e Interacciones Magnéticas en Sólidos Iónicos. Tesis Doctoral. 1994

Capitan Aranda, Maria Jose:
Acoplamiento Oxidativo de Metano Sobre Sistemas Conteniendo Óxidos Lantánidos. Estudio Teórico y Experimental de la Influencia de la Estructura y Basicidad de la Fase Activa. Tesis Doctoral. 1993

Márquez Cruz, Antonio M.:
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. Tesis Doctoral. 1991