» Investigación » SISIUS - Investigación en la USE

Jesús Graciani Alonso
Telefono: 954556210 (ext. 40128)
Email: Solicitar correo
Página personal: http://jgraciani.com
Perfil en ORCID: 0000-0003-4791-0127
Perfil en ResearcherID: B-1136-2009
Perfil en ResearcherGate: Jesus_Graciani
Otro enlace a Web de investigación: http://www.researchgate.net/profile/Jesus_Graciani

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

Responsable de los siguientes proyectos/ayudas en la US:

• Ayuda a la investigación:
  • Estancia Estados Unidos (2008-0351)
  
  

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)
  • Diseño Computacional de Catalizadores Avanzados: Nanopartículas Metálicas Soportadas Sobre Óxidos Metálicos Mixtos (CTQ2015-64669-P - Equipo de Investigación)
  • Simulación de Catalizadores: Nanopartículas de Metales y Óxidos Metálicos Depositadas en un Soporte: Estructura, Propiedades Electrónicas y Actividad Catalítica. (MAT2012-31526 - Investigador)
  • Celdas Solares con Sensibilizador: Propiedades Electrónicas de Nanoestructuras de Sulfuros Metálicos Utilizados Como Captores de Energía (Qdsc). (P12-FQM-1595 - Investigador)
  • 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 - Investigador)
  • Celdas Solares con Sensibilizador: Simulación de la Estructura de la Interfase Electrolito/Semiconductor (P08-FQM-03661 - Investigador)
  • Celdas solares con sensibilizador: simulación de la actividad del colorante en el proceso de captación de energía (EXC/2005/FQM-1126 - Otro Investigador)
  • Simulación de catalizadores: metales soportados en óxidos de aluminio, titanio y cerio (MAT2005-01872 - Otro Investigador)
  
  
• Contrato con empresas (Arts. 68/83 LOU):
  • Estudio computacional de la interacción entre un material silíceo y dos fluidos inmiscibles. (2264/0638 - Investigador)
  • Aplicación de Química computacional a Procesos catalíticos de Epoxidación. (1735/0638 - Investigador)
  
  
• Ayuda a la investigación:
  • Incentivo al Grupo de Investigación FQM-132 (2017/FQM-132 - Investigador)
  • Incentivo al Grupo de Investigación FQM-132 (2011/FQM-132 - Investigador)
  • Incentivo al Grupo de Investigación FQM-132 (2010/FQM-132 - Investigador)
  • Ayuda a la Consolidación del Grupo de Investigación FQM-132 (2009/FQM-132 - Investigador)
  • Ayuda a la Consolidación del Grupo de Investigación FQM-132 (2008/FQM-132 - Investigador)
  • Ayuda a la Consolidación del Grupo de Investigación FQM-132 (2007/FQM-132 - Investigador)
  • Ayuda a la Consolidación del Grupo de Investigación FQM-132 (2005/FQM-132)
  
  

Cobertura de la base de datos de proyectos, véase aqui

Publicaciones:

Publicaciones en Revistas

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

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

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

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

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

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

Yang, Xiaofang, Kattel, Shyam, Senanayake, Sanjaya D., Boscoboinik, J. Anibal, Nie, Xiaowa, et. al.:
Low Pressure CO2 Hydrogenation to Methanol over Gold Nanoparticles Activated on a CeOx/TiO2 Interface. En: Journal of the American Chemical Society. 2015. Vol. 137. Núm. 32. Pag. 10104-10107. 10.1021/jacs.5b06150

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

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

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

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

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

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

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

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

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

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

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

Pérez, Rodriguez, Jose A., Graciani Alonso, Jesus, Evans, Jaime, Park, Joon B., et. al.:
Water-Gas Shift Reaction on a Highly Active Inverse Ceox/CU(111) Catalyst: Unique Role of Ceria Nanoparticles. En: Angewandte Chemie (International Edition). 2009. Vol. 48. Pag. 8047-8050

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

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

Chen, Haiyan, Nambu, Akira, Wen, Wen, Graciani Alonso, Jesus, Zhong, Zhong, et. al.:
Reaction of Nh3 With Titania: N-Doping of the Oxide and Tin Formation. En: The Journal of Physical Chemistry C. 2007. Vol. 111. Núm. 3. Pag. 1366-1372

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

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

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

Jimenez Sindreu, Rafael, Hernández Domínguez, María, Graciani Alonso, Jesus, Lopez Cornejo, María del Pilar, Prado Gotor, Rafael:
Micellar Effects on a Ligand Substitution Reaction: Kinetics of the Formation of [fe(CN)(5)(Mu-Pz)Ru(Nh3)(5)](-), from [fe(CN)(5)H2o](3-) and [ru(Nh3)(5)Pz](2+), in the Presence of Anionic Micelles. En: International Journal of Chemical Kinetics. 2004. Vol. 36. Núm. 12. Pag. 627-633

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

Aportaciones a Congresos

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

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

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

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

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, 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

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, 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

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

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

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

Yang, Fan, Graciani Alonso, Jesus, Senanayake, Sanjaya D., Park, Joon B., Stacchiola, Dario, et. al.:
The Growth and Structure of Ceria Islands on CU(111). Comunicación en congreso. Avs 56th International Symposium. San José CA (USA). 2009. Avs 56th International Symposium and Exhibition. 63. 63

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

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

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

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

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

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. (. )