Comisión Interministerial de Ciencia y Tecnología

Curriculum vitae

Nombre: Ganduglia-Pirovano Carbonari, María Verónica Fecha: 9 Junio 2011

Apellidos: Ganduglia-Pirovano Carbonari Nombre: María Verónica DNI: Y0653222E Fecha de nacimiento : 17/11/1962 Sexo: M

Situación profesional actual Organismo: CSIC Facultad, Escuela o Instituto: Instituto de Catálisis y Petroleoquímica Depto./Secc./Unidad estr.: Depto. Catálisis Aplicada Dirección postal: Marie Curie 2, Cantoblanco, 28049 Madrid Teléfono (indicar prefijo, número y extensión): 34-91-585 4928 Fax: 34-91-585 4760 Correo electrónico: vgp@icp.csic.es Especialización (Códigos UNESCO): 221023; 120326; 120309; 221001; 221029; 221032; 221003; 221105; 221128; 239318; 230324; 230326; 230329 Categoria profesional: Investigador Fecha de inicio: 23.06.2009 Situación administrativa X Plantilla Contratado Interino Becario Otras situaciones especificar: Dedicación A tiempo completo x A tiempo parcial

Líneas de investigación Breve descripción, por medio de palabras claves, de la especialización y líneas de investigación actuales. Física y química computacional, Ciencia de materiales, Ciencia (o química) de superficies, Reactividad química de

superficies, Catálisis, Modelización de materiales catalíticos, Modelización multiescala. Líneas de investigación actuales: Modelizacíon de catalizadores nanoestructurados soportados metal/óxido y óxido/óxido:

propiedades estructurales, electrónicas y catalíticas; modelización y simulación de reacciones químicas.

Formación Académica Titulación Superior Centro Fecha

Estudios en ingeniería, Instituto Tecnológico de Buenos Aires 1980 – 1982

Estudios en física, Instituto Balseiro, Universidad Nacional de Cuyo, S.C. de Bariloche, Argentina. 1982 – 1985

Licenciada en Física

Instituto Balseiro, Universidad Nacional de Cuyo, S.C. de Bariloche, Argentina Diciembre 1985

Doctorado Centro Fecha Dr. rer. nat. (Doctor en Ciencias) Título homologado por la Universidad Autónoma de Madrid con fecha 24 de Marzo 2008

Max-Planck-Institut für Festkörperforschung y Universidad de Stuttgart, Facultad de Matemáticas y Física.

Noviembre 1989

Habilitation Centro Fecha Habilitation (venia legendi) Química Teórica

Universidad Humboldt Berlin Noviembre 2010

Actividades anteriores de carácter científico profesional

Puesto Institución Fechas Beca Doctoral y Postdoctoral Max Planck Inst., Stuttgart 15/07/86 – 30/09/90

Postdoc Exxon Corporation, New Jersey, USA 1/07/91 – 31/07/94

Contratada Postdoctoral Fritz Haber Inst., Max Planck Society, Berlin 1/08/94 – 31/12/94

Contratada Postdoctoral Max Planck Inst. Complex Syst., Dresden 1/02/95 – 30/09/95

Contratada Postdoctoral Fritz Haber Inst., Max Planck Society, Berlin 1/10/95 – 31/12/95

Investigadora Contratada Center for Atomic-scale Materials Physics, Univ. de Dinamarca, Dinamarca 1/01/96 – 31/08/96

Contratada Postdoctoral Fritz Haber Inst., Max Planck Society, Berlin 1/09/96 – 28/02/99 Contratada Postdoctoral (German Science Foundation) Fritz Haber Inst., Max Planck Society, Berlin 1/03/99 – 30/11/01

Asistente e Investigadora Científica Contratada Univ. Humboldt, Berlin 1/12/01 – 23/06/09

Idiomas (R = regular, B = bien, C = correctamente)

Idioma Habla Lee Escribe Inglés C C C

Alemán C C C

Español C C C

Participación en Proyectos de I+D financiados en Convocatorias públicas. (nacionales y/o internacionales) Título del proyecto: Entidad financiadora: Entidades participantes: Duración, desde: hasta: Cuantía de la subvención: Investigador responsable: Número de investigadores participantes: • Bilateral Cooperation Alemania-Argentina

Projecto número ARG AD 45P: “Ab initio study of complex systems” Investigador Principal: María Verónica Ganduglia-Pirovano, Matthias Scheffler (Germany), Carlos Osvaldo Rodríguez (Argentina) Participantes: Eitel L. Peltzer y Blancá, Max Petersen Organismo financiador: National Research Center for Aeronautics and Space (Deutsche Forschungsanstalt für Luft- und Raumfahrt, DLR) y Secretaría de Ciencia y Tecnología (SeCyT) Argentina Duración: 1 Julio 1997 – 30 Junio 2001

• DFG - Programm of Selective Measures (DFG-Schwerpunktprogramm spp 1091) “Bridges between real and

ideal Systems in the Heterogeneous Catalysis” Projecto número 10: “Ab initio description of the kinetic of reactions on real structures of heterogeneous catalysis” Investigador Principal: Matthias Scheffler Participantes: Karsten Reuter, M. Verónica Ganduglia-Pirovano, Mira Todorova, Jörg Behler, Qiang Sun, Horst Conrad, Artur Böttcher Organismo financiador: German Research Foundation (DFG, Deutsche Forschungsgemein-schaft) Entidades participantes (14 projectos): Univ. Oldenburg, ACA Berlin, FHI Berlin, Univ. Ulm, Freie Univ. Berlin, Humboldt Univ. Berlin, Univ. Hannover, Univ. Darmstadt, Rühr-Univ. Bochum, Tech. Univ. Chemnitz, Tech. Univ. Eindhoven, Tech. Univ. München, Tech. Hochschule Aachen, Univ. Gießen, Max Planck Inst. for Coal Research Mülheim, Univ. Stuttgart, Univ. Halle-Wittenberg, Max Planck Inst. for Metals Research Stuttgart, Univ. Erlangen-Nürnberg, Univ. Leipzig. Duración: 2002 – 2004

• DFG - Programm of Selective Measures (DFG-Schwerpunktprogramm spp 1091) “Bridges between real and ideal Systems in the Heterogeneous Catalysis” Projecto número 12: “Ab initio description of the kinetic of reactions on real structures of heterogeneous catalysis” Investigador Principal: Matthias Scheffler Participantes: Karsten Reuter, M. Verónica Ganduglia-Pirovano, Mira Todorova, Jörg Behler, Qiang Sun, Horst Conrad, Artur Böttcher Organismo financiador: German Research Foundation (DFG, Deutsche Forschungsgemein-schaft) Entidades participantes (12 projectos): ACA Berlin, FHI Berlin, Univ. Ulm, Freie Univ. Berlin, Humboldt Univ. Berlin, Univ. Hannover, Univ. Darmstadt, Rühr-Univ. Bochum, Tech. Univ. Eindhoven, Tech. Univ. München, Tech. Hochschule Aachen, Univ. Gießen, Univ. Stuttgart, Univ. Halle-Wittenberg, Max Planck Inst. for Metals Research Stuttgart, Univ. Erlangen-Nürnberg, Univ. Leipzig, Univ. of Pittsburgh, Inst. für Nanotechnology Karlsruhe Inst. of Technology, Univ. of Manchester, Univ. München Duración: 2004 – 2006

• DFG – Sonderforschungsbereich (SFB 546) Collaborative Research Centre of the German Science Foundation “Structure, dynamics, and reactivity of aggregates of transition metal oxides” Projecto número C5: “Periodic density functional theory calculations on the structure, dynamics, and reactivity of vanadium oxide aggregates” Investigador Principal: Frank Haase, Joachim Sauer Participantes: María Verónica Ganduglia-Pirovano (desde 1/12/2001), Veronika Brázdova Organismo financiador: German Research Foundation (Deutsche Forschungsgemeinschaft); 38.800 €/year Entidades participantes (14 proyectos): Humboldt Univ. Berlin, Freie Univ, Berlin, Fritz Haber Inst. Berlin, Paul Drude Inst. for Solid State Electronics Berlin, Leibniz Inst. for Catalysis, Max Born Inst. for Nonlinear Optics and Short Pulse Spectroscopy Berlin, Univ. of Warwick Duración: 1 Julio 1999 – 30 Junio 2002

• DFG – Sonderforschungsbereich (SFB 546) Collaborative Research Centre of the German Science Foundation

“Structure, dynamics, and reactivity of aggregates of transition metal oxides” Projecto número C5: “Periodic density functional theory calculations on the structure, dynamics, and reactivity of vanadium oxide aggregates” Investigador Principal: María Verónica Ganduglia-Pirovano, Joachim Sauer Participantes: Veronika Brázdova, Tanya Kumanova Todorova Organismo financiador: German Research Foundation (Deutsche Forschungsgemeinschaft); 38.800 €/year Entidades participantes (14 proyectos): Humboldt Univ. Berlin, Freie Univ, Berlin, Fritz Haber Inst. Berlin, Paul Drude Inst. for Solid State Electronics Berlin, Leibniz Inst. for Catalysis, Max Born Inst. for Nonlinear Optics and Short Pulse Spectroscopy Berlin, Univ. of Warwick Duración: 1 Julio 2002 – 30 Junio 2005

• DFG – Sonderforschungsbereich (SFB 546) Collaborative Research Centre of the German Science Foundation

“Structure, dynamics, and reactivity of aggregates of transition metal oxides” Projecto número C5: “Periodic density functional theory calculations on the structure, dynamics, and reactivity of vanadium oxide aggregates” Investigador Principal: María Verónica Ganduglia-Pirovano, Joachim Sauer Participantes: Tanya Kumanova Todorova, Juarez L. F. Da Silva Organismo financiador: German Research Foundation (Deutsche Forschungsgemeinschaft); 57.200 €/year Entidades participantes (14 proyectos): Humboldt Univ. Berlin, Freie Univ, Berlin, Fritz Haber Inst. Berlin, Paul Drude Inst. for Solid State Electronics Berlin, Leibniz Inst. for Catalysis, Max Born Inst. Berlin, Univ. of Warwick Duración: 1 Julio 2005 – 30 Junio 2008

• DFG – Sonderforschungsbereich (SFB 546) Collaborative Research Centre of the German Science Foundation “Structure, dynamics, and reactivity of aggregates of transition metal oxides” Projecto número C5: “Periodic density functional theory calculations on the structure, dynamics, and reactivity of supported transition metal oxides compared to single crystals” Investigador Principal: María Verónica Ganduglia-Pirovano, Joachim Sauer; Participantes: Cristina Popa Organismo financiador: German Research Foundation (DFG); 57.200 €/year, 60.800 €/year (desde 1.01.10). Entidades participantes (14 proyectos): Humboldt Univ. Berlin, Freie Univ, Berlin, Fritz Haber Inst. Berlin, Paul Drude Inst. for Solid State Electronics Berlin, Leibniz Inst. for Catalysis, Max Born Inst. for Nonlinear Optics and Short Pulse Spectroscopy Berlin, Univ. of Warwick Duración: 1 Julio 2008 – 30 Junio 2011

• Proyecto Intramural Especial – CSIC Proyecto Nr. 200980I004: “Modelización de las propiedades y funcionalidad de superficies: catalizadores tipo óxidos y metálicos” Investigador Principal: María Verónica Ganduglia-Pirovano Financiación: 40.000 €/year Duración: 1 Enero 2010 – 31 Diciembre 2010

• EULANEST – European – Latin American Network for Science and Technology MICINN Proyectos Internacionales ERA-NET: EULANEST Proyecto CERENH2/PIM2010EEUU-00138: “Cerium-based catalysts for the purification of hydrogen from renewable sources” Investigador Principal/Coordinador del consorcio internacional/argentino: Adrián Bonivardi Participantes: Sebastián Collins, Miguel Baltanás, María Julia Vecchietti, Sandra Hernández Flechas Investigador Principal/Coordinador del consorcio español: María Verónica Ganduglia-Pirovano Participantes: Juan José Delgado Jaén, Xiaowei Chen, Juan López-Castro, Miguel Bañares, Vanesa Calvino Casilda, Manuel Garcia Casado, María José Valero Pedraza Investigador Principal/Coordinador del consorcio francés: Mónica Calatayud Antonino Participantes: Frederik Tielens, Patricio Gonzalez Navarrete Financiación: 50.300 €/year Entidades participantes: Instituto de Desarrollo Tecnológico para la Industria Química (INTEC-CONICET-UNL), Santa Fe, Argentina, Instituto de Catálisis y Petroleoquímica-CSIC, Madrid, Univ. de Cádiz, Univ. Pierre et M. Curie, Paris, Francia. Duración: 1 Septiembre 2010 – 31 Agosto 2012 Publicaciones o Documentos Científico-Técnicos

( CLAVE: L = libro completo, CL = capítulo de libro, A = artículo, R = “review”, E = editor,

S = Documento Científico-Técnico restringido. ) Autores (p.o. de firma): Título: Ref. revista : Libro Clave: Volumen: Páginas, inicial: final: Fecha: Editorial (si libro): Lugar de publicación: La lista de publicaciones incluye todos los trabajos publicados en revistas con referato (54) y sin referato (1) así como también contribuciones en libros (1). h-index: 22 ((ISI, Author=ganduglia*pirovano*); 9 Junio, 2011). Total citas: 1478. Se indica el número total de citas de aquellas publicaciones con 22 citas o más.

56. Electron localization in defective ceria films: An STM and DFT study

J.-F. Jerratsch, X. Shao, N. Nilius, H.-J. Freund, C. Popa, M. V. Ganduglia-Pirovano, A. M. Burow, J. Sauer, Phys. Rev. Lett. (2011) in press.

55.

Periodic density functional theory Study of VOn species supported on the CeO2(111) surface C. Popa, M. V. Ganduglia-Pirovano, J. Sauer, J. Phys. Chem. C 115, 7399 (2011). Clave: A

54. Vanadia aggregates on an ultrathin aluminun oxide film on NiAl(110) V. Brázdová, M. V. Ganduglia-Pirovano, J. Sauer, J. Phys. Chem. C 114, 4983–4994 (2010). Clave: A

53. Imaging of individual adatoms on oxide surfaces by dynamic force microscopy G. H. Simon, T. König, H.-P. Rust, M. V. Ganduglia-Pirovano, J. Sauer, M. Heyde, and H.-J. Freund, Phys. Rev. B 81, 073411-1 073411-4 (2010). Clave: A

52. The role of ceria in oxidative dehydrogenation on supported vanadia catalysts M. V. Ganduglia-Pirovano, C. Popa, J. Sauer, H. Abbott, A. Uhl, M. Baron, D. Stacchiola, O. Bodarchuk, S. Shaikhutdinov, and H.-J. Freund, J. Am. Chem. Soc. 132, 2345–2349 (2010). Clave: A

51.

Electronic properties and charge state of gold monomers and chains adsorbed on alumina thin films on NiAl(110) N. Nilius, V. Brázdová, M. V. Ganduglia-Pirovano, V Simic-Milosevic, J. Sauer, and H.-J. Freund, Phys. Rev. B 81, 045422-1 045422-7 (2010) Clave: A

50. Resolving the atomic structure of vanadia monolayer catalysts: Monomers, trimers, and oligomers on ceria M. Baron, H. Abbott, O. Bondarchuk, D. Stacchiola, A. Uhl, S. Shaikhutdinov, H.-J. Freund, C. Popa, M. V. Ganduglia-Pirovano, J. Sauer, Angew. Chem. Int. Ed. 48, 8006–8009 (2009). Clave: A

49. Vanadia and water coadsorption on tetragonal zirconia surfaces A. Hofmann, M. V. Ganduglia-Pirovano, and J. Sauer, J. Phys. Chem. C 113, 18191–18203 (2009). Clave: A

48. Nucleation of gold atoms on vanadyl-terminated V2O3(001) N. Nilius, V. Brázdová, M. V. Ganduglia-Pirovano, V Simic-Milosevic, J. Sauer, and H.-J. Freund, New J. Phys. 11, 093007-1–093007-8 (2009). Clave: A

47. Formaldehyde formation on vanadia surfaces-V2O3(0001) vs. V2O5(001): How does the stable methoxy intermediate form? D. Göbke, Y. Romanyshyn, S. Guimond, J. M. Sturm, H. Kuhlenbeck, J. Döbler, U. Reinhardt, M. V. Ganduglia-Pirovano, J. Sauer, and H.-J. Freund, Angew. Chem. Int. Ed. 48, 3695–3698 (2009). Clave: A)

46. A density dunctional theory based Monte Carlo study of the reactivity of disordered VOx/κ-Al2O3(001) surfaces

R. Fortrie, T. K. Todorova, M. V. Ganduglia-Pirovano, and J. Sauer, AIP Conf. Proc. 1091, 262–264 (2009). Clave: A

45. Partial oxidation of methanol on well-ordered V2O3(001)/Au(111) thin films J. M. Sturm, D. Göbke, H. Kuhlenbeck, J. Döbler, U. Reinhardt, M. V. Ganduglia- Pirovano, J. Sauer, and H.-J. Freund, Phys. Chem. Chem. Phys. 11, 3290–3299 (2009). Clave: A

44. Density functional calculations of the structure of near-surface oxygen vacancies and electron localization on CeO2(111) M. V. Ganduglia-Pirovano, J. L. F. Da Silva, and J. Sauer, Phys. Rev. Lett. 102, 026101-1–026101-4 (2009). Clave: A; Citas: 55

43. Nonuniform temperature dependence of the reactivity of disordered VOx/κ-Al2O3(001) surfaces: A density functional theory based Monte Carlo study R. Fortrie, T. K. Todorova, M. V. Ganduglia-Pirovano, and J. Sauer, J. Chem. Phys. 129, 224710-1–224710-12 (2008). Clave: A

42. Selectivity in methanol oxidation as studied on model systems involving vanadium oxides Y. Romanyshyn, S. Guimond, H. Kuhlenbeck, S. Kaya, R. P. Blum, H. Niehus, S. Shaikhutdinov, V. Simic-Milosevic, N. Nilius, H.-J. Freund, M. V. Ganduglia-Pirovano, R. Fortrie, J. Döbler, and J. Sauer, Top. Catal. 50, 106–115 (2008). Clave: A

41. Counting electrons transferred through a thin alumina film into Au ad-chains N. Nilius, M. V. Ganduglia-Pirovano, V. Brázdová, M. Kulawik, J. Sauer, and H.-J. Freund, Phys. Rev. Lett. 100, 096802-1–096802-4 (2008). Clave: A; Citas: 29

40. Surface metal-insulator transition on a vanadium pentoxide (001) single crystal R.-P. Blum, H. Niehus, C. Hucho, R. Fortrie, M.V. Ganduglia-Pirovano, J. Sauer, S. Shaikhutdinov, H.-J. Freund, Phys. Rev. Lett. 99, 226103-1–226103-4 (2007). Clave: A; Citas: 23

39. Formation of cerium orthovanadate (CeVO4): A DFT+U study J. L. F. Da Silva, M. V. Ganduglia-Pirovano, and J. Sauer, Phys. Rev. B 76, 125117-1–125117-10 (2007). Clave: A

38. Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges M. V. Ganduglia-Pirovano, A. Hofmann, and J. Sauer, Surf. Sci. Rep. 62, 219–270 (2007). Clave: R; Citas: 138

37. Vanadium oxides on aluminum oxide supports. 3. Metastable κ-Al2O3(001) compared to α-Al2O3(0001) T. K. Todorova, M. V. Ganduglia-Pirovano, and J. Sauer, J. Phys. Chem. C 111, 5141–5153 (2007). Clave: A

36. Hybrid functionals applied to rare-earth oxides: The example of ceria J. L. F. Da Silva, M. V. Ganduglia-Pirovano, J. Sauer, V. Bayer, and G. Kresse, Phys. Rev. B 75, 045121-1–045121-10 (2007). Clave: A; Citas: 101

35. Low temperature adsorption of oxygen on reduced V2O3(0001) surfaces M. Abu Haija, S. Guimond, Y. Romanyshyn, A. Uhl, H. Kuhlenbeck, H.-J. Freund, T. K. Todorova, M. V. Ganduglia-Pirovano, J. Döbler, and J. Sauer, Surf. Sci. 600, 1497–1503 (2006). Clave: A; Citas: 22

34. Comment on: Taming multiple valency with density functionals: A case study of defective ceria G. Kresse, P. Blaha, J. L. F. da Silva, and M. V. Ganduglia-Pirovano, Phys. Rev. B 72, 237101-1–237101-2 (2005). Clave: A; Citas: 37

33. Vanadium oxides on aluminium oxide supports. 1. Surface termination of vanadia films on α-Al2O3(0001) T. K. Todorova, M. V. Ganduglia-Pirovano, and J. Sauer, J. Phys. Chem. B 109, 23523-23531 (2005). Clave: A

32. Vanadium oxides on aluminium oxide supports. 2. Structure, vibrational properties, and reducibility of V2O5 clusters on α-Al2O3(0001) V. Brázdová, M. V. Ganduglia-Pirovano, and J. Sauer, J. Phys. Chem. B 109, 23532–23542 (2005). Clave: A

31. Reduction of the (001) surface of γ-V2O5 compared to α-V2O5 M. V. Ganduglia-Pirovano and J. Sauer, J. Phys. Chem. B 109, 374–380 (2005). Clave: A

30. Crystal structure and vibrational spectra of AlVO4. A DFT study V. Brázdová, M. V. Ganduglia-Pirovano, and J. Sauer, J. Phys. Chem. B 109, 394–400 (2005). Clave: A

29. Stability of reduced V2O5(001) surfaces M. V. Ganduglia-Pirovano and J. Sauer, Phys. Rev. B 70, 045422-1–045422-13 (2004). Clave: A; Citas: 38

28. Periodic density functional study on structural and vibrational properties of vanadium oxide aggregates V. Brázdová, M. V. Ganduglia-Pirovano, and J. Sauer, Phys. Rev. B 69, 165420-1– 165420-13 (2004). Clave: A; Citas: 39

27. Structure, dynamics and reactivity of molecules, clusters, and solids J. Sauer, M. V. Ganduglia-Pirovano, J. Döbler, and A. Hofmann, Humboldt-Spektrum 2-3, 90–94 (2003) (non-refereed). Clave: A

26. Effect of the surface model on the theoretical description of the chemisorption of atomic hydrogen on Cu(001) D. Dominguez-Ariza, C. Sousa, N. M. Harrison, M. V. Ganduglia-Pirovano, and F. Illas, Surf. Sci. 522, 185–197 (2003). Clave: A

25. Role of sub-surface oxygen in oxide formation at transition metal surfaces M. Todorova, W. X. Li, M. V. Ganduglia-Pirovano, C. Stampfl, K. Reuter, and M. Scheffler, Phys. Rev. Lett. 89, 096103-1–096103-4 (2002). Clave: A; Citas: 43

24. Stability of subsurface oxygen at Rh(111)

M. V. Ganduglia-Pirovano, K. Reuter, and M. Scheffler, Phys. Rev. B 65, 245426-1–245426-9 (2002). Clave: A

23. Catalysis and corrosion: The theoretical surface science context C. Stampfl, M. V. Ganduglia-Pirovano, K. Reuter, and M. Scheffler, Surf. Sci. 500, 368–394 (2002). Clave: A; Citas: 89

22. Metastable precursors during the oxidation of the Ru(0001) surface K. Reuter, M. V. Ganduglia-Pirovano, C. Stampfl, and M. Scheffler, Phys. Rev. B 65, 165403-1–165403-10 (2002). Clave: A; Citas: 45

21. Atomistic description of oxide formation on metal surfaces: The example of ruthenium K. Reuter, C. Stampfl, M. V. Ganduglia-Pirovano, and M. Scheffler, Chem. Phys. Lett. 352, 311–317 (2002). Clave: A; Citas: 58

20. First-principles study of hyperfine fields in a Cd impurity in the Fe/Ag(100) interface C. O. Rodriguez, M. V. Ganduglia-Pirovano, E. L. Peltzer y Blancá, and M. Petersen, Phys. Rev. B 64, 144419-1–144419-7 (2001). Clave: A

19. Oxygen induced Rh 3d5/2 surface core level shifts on Rh(111) M. V. Ganduglia-Pirovano, M. Scheffler, A. Baraldi, S. Lizzit, G. Comelli, G. Paolucci, and R. Rosei, Phys. Rev. B 63, 205415-1–205415-11 (2001). Clave: A; Citas: 40

18. Surface core level shifts of clean and oxygen covered Ru(0001) S. Lizzit, A. Baraldi, A. Groso, K. Reuter, M. V. Ganduglia-Pirovano, C. Stampfl, M. Scheffler, M. Stichler, C. Keller, W. Wurth, and D. Menzel, Phys. Rev. B 63, 205419-1–205419-14 (2001). Clave: A; Citas: 75

17. Orbital and dipolar contributions to the hyperfine fields in bulk bcc Fe, hcp Co and at the Fe/Ag(100) interface: The inclusion of orbital polarization C. O. Rodriguez, M. V. Ganduglia-Pirovano, E. L. Peltzer y Blancá, M. Petersen, and P. Novák, Phys. Rev. B 63, 184413-1–184413-7 (2001). Clave: A

16. Structural and electronic properties of chemisorbed oxygen on Rh(111) M. V. Ganduglia-Pirovano and M. Scheffler, Phys. Rev. B 59, 15533–15543 (1999). Clave: A; Citas: 71

15. Nitrogen adsorption on Fe(111), (100), and (110) surfaces J. J. Mortensen, M. V. Ganduglia-Pirovano, L. B Hansen, B Hammer, P. Stoltze, and J. K. Nørskov, Surf. Sci. 422, 8–16 (1999). Clave: A; Citas: 40

14. Adlayer core-level shifts of random metal overlayers on transition metal substrates M. V. Ganduglia-Pirovano, J. Kudrnovský, and M. Scheffler, Phys. Rev. Lett. 78, 1807–1810 (1997). Clave: A; Citas: 22

13. Potential, core-level and d-band shifts at transition metal surfaces M. V. Ganduglia-Pirovano, V. Natoli, M. H. Cohen, J. Kudrnovský, and I. Turek, Phys. Rev. B 54, 8892–8898 (1996). Clave: A

12. Adlayer core-level shifts of admetal monolayers on transition metal substrates and their relation to the surface chemical reactivity D. Hennig, M. V. Ganduglia-Pirovano, and M. Scheffler, Phys. Rev. B 53, 10344–10347 (1996). Clave: A; Citas: 36

11. Chemical reactivity theory for physicists; A work in progress M. H. Cohen, M. V. Ganduglia-Pirovano, V. Natoli, and J. Kudrnovský in Quantum Theory of Real Materials, edited by J.R. Chelikowsky and S.G. Louie (Kluwer, Norwood, 1995), pp. 315–333. Clave: CL

10. Reactivity kernels, the normal modes of chemical reactivity, and the hardness and softness spectrum M. H. Cohen, M. V. Ganduglia-Pirovano, and J. Kudrnovský, J. Chem. Phys. 103, 3543-3551 (1995). Clave: A; Citas: 63

9. Overlayer and interface resonances and bound states at Pd/Ag(001) and Ag/Pd(001) surfaces M. V. Ganduglia-Pirovano, M. H. Cohen, and J. Kudrnovský, Surf. Sci. 331-333, 691–696 (1995). Clave: A

8. The electronic structure of a model bimetallic catalyst: Symmetry resolved density of states at Г for Cu/Ru(111) V. Natoli, M. H. Cohen, M. V. Ganduglia-Pirovano, J. Kudrnovský, I. Turek, and V. Drchal, Surf. Sci. 331-333, 716–722 (1995). Clave: A

7. Electronic and nuclear chemical reactivity M. H. Cohen, M. V. Ganduglia-Pirovano, and J. Kudrnovský, J. Chem. Phys. 101, 8988–8997 (1994). Clave: A; Citas: 104

6. Interference, resonances and bound states at the Pd(001) and Rh(001) surfaces M. V. Ganduglia-Pirovano, M. H. Cohen, and J. Kudrnovský, Phys. Rev. B 50, 11142–11145 (1994). Clave: A

5. Orbital symmetry, reactivity, and transition metal surface chemistry M. H. Cohen, M. V. Ganduglia-Pirovano, and J. Kudrnovský, Phys. Rev. Lett. 72, 3222–3225 (1994). Clave: A; Citas: 45

4. Electronic structure of random Ag-Pd and Ag-Vacancy overlayers on a fcc Pd(001) substrate M. V. Ganduglia-Pirovano, J. Kudrnovský, I. Turek, V. Drchal, and M. H. Cohen, Phys. Rev. B 48, 1870 (1993). Clave: A

3. Electronic correlations of cubic boron nitride M. V. Ganduglia-Pirovano and G. Stollhoff, Phys. Rev. B 44, 3526–3536 (1991).

Clave: A

2. Electron correlations in the ground state of silicon M. V. Ganduglia-Pirovano, G. Stollhoff, P. Fulde, and K. Bohnen, Phys. Rev. B 39, 5156–5164, (1989). Clave: A; Citas: 24

1. Adiabatic limit for the time dependent Coulomb problem M. V. Ganduglia-Pirovano and V. H. Ponce, J. Chem. Phys. 84, 3324–3326, (1986). Clave: A

1

Nota: Si necesita más casos, añádalos utilizando las funciones de copiar y pegar con el 2º caso.

Participación en contratos de I+D de especial relevancia con Empresas y/o Administraciones (nacionales y/o internacionales) Título del contrato/proyecto: Tipo de contrato: Empresa/Administración financiadora: Entidades participantes: Duración, desde: hasta: Investigador responsable: Número de investigadores participantes: PRECIO TOTAL DEL PROYECTO: Título del contrato/proyecto: Tipo de contrato: Empresa/Administración financiadora: Entidades participantes: Duración, desde: hasta: Investigador responsable: Número de investigadores participantes: PRECIO TOTAL DEL PROYECTO:

2

Nota: Si necesita más casos, añádalos utilizando las funciones de copiar y pegar con el 2º caso.

Patentes y Modelos de utilidad

Inventores (p.o. de firma): Título: N. de solicitud: País de prioridad: Fecha de prioridad: Entidad titular: Países a los que se ha extendido: Empresa/s que la están explotando: Inventores (p.o. de firma): Título: N. de solicitud: País de prioridad: Fecha de prioridad: Entidad titular: Países a los que se ha extendido: Empresa/s que la están explotando:

3

Nota: Si necesita más casos, añádalos utilizando las funciones de copiar y pegar con el 2º caso.

Estancias en Centros extranjeros

(estancias continuadas superiores a un mes) CLAVE: D = doctorado, P = postdoctoral, I = invitado, C = contratado, O = otras (especificar). Centro: Max Planck Inst., Stuttgart Localidad: Stuttgart País Alemania Fecha: 15/07/1986 – 30/11/1990 Tema: Correlaciones electrónicas en el estado fundamental de sistemas semiconductores Clave: D Centro: Max Planck Inst., Stuttgart Localidad: Stuttgart País Alemania Fecha: 1/12/1990 – 30/09/1990 Tema: Correlaciones electrónicas en el estado fundamental de sistemas semiconductores Clave: P Centro: Exxon Corporation Localidad: New Jersey País USA Fecha: 1/07/1991 –31/07/1994 Tema: Reactividad química de superficies metálicas y bimetálicas Clave: P Centro: Fritz Haber Inst., Max Planck Society Localidad: Berlin País Alemania Fecha: 1/08/1994 – 31/12/1994 Tema: Reactividad química de superficies metálicas y bimetálicas Clave: C Centro: Max Planck Inst. Complex Syst Localidad: Dresden País Alemania Fecha: 1/02/1995 – 30/09/1995 Tema: Reactividad química de superficies metálicas y bimetálicas Clave: C Centro: Center for Atomic-scale Materials Physics, Univ. de Dinamarca Localidad:Lyngby País Dinamarca Fecha: 1/01/1996 – 31/08/1996 Tema: Adsorción en superficies de metales Clave: C Centro: Fritz Haber Inst., Max Planck Society Localidad: Berlin País Alemania Fecha: 1/09/1996 – 28/02/1999 Tema: Adsorción y formación de óxidos en superficies de metales Clave: C Centro: Fritz Haber Inst., Max Planck Society y German Science Foundation Localidad: Berlin País Alemania Fecha: 1/03/1999– 30/11/1999 Tema: Adsorción y formación de óxidos en superficies de metales Clave: C Centro: Univ. Humboldt, Berlin Localidad: Berlin País Alemania Fecha: 1/12/2001 – 23/06/2009 Tema: Nanopartículas metálicas y de óxidos de metales de transición sobre óxido soporte Clave: C

Contribuciones a Congresos Autores: Título: Tipo de participación: Congreso: Publicación: Lugar celebración: Fecha:

1. Invited Talks

La lista incluye las ponencias invitadas en congresos, así como también charlas y coloquios en universidades y centros de investigación.

62. CECAM-Psi-k Research Conference: Catalysis from First Principles, May 22−26, 2011, Magleås, Denmark Oxygen defect formation in ceria and its non-innocent role as support for oxidation catalysts

61. International Conference on Structure Performance Relationships in Functional Materials: Catalysis, Electrochemistry and Surfactants (COST D36 Action Workshop), May 17−20, 2011, Fuengirola, Spain A theoretical perspective of the effect of the support in heterogeneous catalysis:The example of vanadia catalysts for selective oxidation Keynote speaker

60. VII International Symposium on Group Five Elements, May 8−11, 2011, Riccione, Italy How 'innocent' is the ceria support for vanadia-ceria catalysts for selective oxidation? – Theory compared to experiment Plenary speaker

59. Seminar at the Chemistry Department, Brookhaven National Laboratory, 1 April 2011 How 'innocent' is the ceria support in the activity of vanadia/ceria catalysts for selective oxidation?: A theoretical perspective

58. Seminar at Princeton University, Chemistry Department, Princeton, NJ, USA, 29 March 2011 Oxygen defect formation in ceria and its “non-innocent” role as support for oxidation catalysts: A theoretical perspective

57. March Meeting of the American Physical Society, March 20-25, 2011, Dallas, Texas, USA Structure of near-surface oxygen vacancies and electron localization on CeO2(111)

56. Joint International Symposium Collaborative Research Centre 546 & Cluster of Excellence UniCat: Activation of Small Molecules−Gas Phase Clusters, Molecular Catalysts, Enzymes and Solid Materials, February 20-23, 2011, Erkner, Germany. Defects in transition and rare-earth metal oxides investigated with STM and DFT J. F. Jerratsch, X. Shao, N. Nilius

, H.-J. Freund, C. Popa, M. V. Ganduglia-Pirovano, and J. Sauer

55. Meeting of The Catalysis Club of Philadelphia, February 17, 2011, Claymont, Delaware, U.S. A theoretical perspective of the effect of the support in heterogeneous catalysis: The example of vanadia catalysts for selective oxidation

54. Meeting of The Catalysis Society of Metropolitan New York, February 16, 2011, Somerset, New Jersey, U.S.

A theoretical perspective of the effect of the support in heterogeneous catalysis: The example of vanadia catalysts for selective oxidation

53. 5th Workshop "At the Frontiers of Condensed Matter" (FCM2010), December 6-10, 2010, Buenos Aires, Argentina Electron localization in cerium oxide-based materials M. V. Ganduglia-PirovanoPlenary speaker

, C. Popa, J. L. F. Da Silva, and J. Sauer

52. Seminar at the Departamento de Química, Facultad de Ciencias, Universidad Autónoma de Madrid,

Madrid, Spain, October 20, 2010 A theoretical perspective on the effect of the support in heterogeneous catalysis

51. Ψk Conference 2010, September 12-16, 2010, Berlin, Germany The effect of the supporting oxide on the activity of vanadia catalysts M. V. Ganduglia-Pirovano

, C. Popa, V. Brázdová, and J. Sauer

50. 27th European Conference on Surface Science−ECOSS27, August 29-September 3, 2010, Groningen, The Netherlands Resolving the atomic structure of supported vanadia monolayer catalysts M. V. Ganduglia-Pirovano

, C. Popa, and J. Sauer

49. Workshop on Cerium Oxide−Ceria 2010, June 20-23, 2010, Modena, Italy Structure of near-surface oxygen vacancies and electron localization on CeO2(111) M. V. Ganduglia-Pirovano

, J. L. F. Da Silva, C. Popa, and J. Sauer

48. 5th San Luis Symposium on Surfaces, Interfaces and Catalysis, April 9-19, 2010, Sao Pedro, Brazil The effect of the supporting oxide on the activity of vanadia catalysts M. V. Ganduglia-Pirovano

, C. Popa, V. Brázdová, T. K. Todorova, Y. Shimodaira, and J. Sauer

47. 239th ACS National Meeting, March 21-25, 2010, San Francisco, California Interaction of hydrocarbons with and activation of C–H bonds on oxide surfaces J. Sauer

and M. V. Ganduglia-Pirovano

46. Seminar at the Ludwig-Maximilians-Universität München (LMU), Department of Earth and Environmental Sciences, Munich, Germany, January 29, 2010 The effect of the supporting oxide on the properties of model gold and vanadia catalysts

45. Seminar at the Instituto de investigaciones en Catálisis y Petroquímica (INCAPE) del Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Santa Fe, Argentina, November 11, 2009 The effect of the supporting oxide on the activity of vanadia catalysts

44. Seminar at the Departamento de Física, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, La Plata, Argentina, November 5, 2009 The effect of the supporting oxide on the properties of model gold and vanadia catalysts

43. Seminar at the Comisión Nacional de Energía Atómica, Unidad Actividad Física, Centro Atómico Constituyentes, Buenos Aires, Argentina, October 26, 2009 Support effect on the properties of model gold and vanadia catalysts

42. III Workshop on Novel Methods for Electronic Structure Calculations, October 14-16, 2009, La Plata, Argentina The effect of the supporting oxide on the activity of vanadia catalysts

41. Seminar at the Departamento de Física Teórica de la Materia Condensada, Universidad Autónoma de Madrid, Madrid, Spain, May 12, 2009

The effect of the supporting oxide on the activity of vanadia catalysts

40. Seminar at the Institute of Catalysis and Petrochemistry (ICP) of the Spanish Council for Scientific Research (CSIC), Madrid, Spain, April 16, 2009 The effect of the supporting oxide on the activity of vanadia catalysts

39. Seminar at the Comisión Nacional de Energía Atómica, Unidad Actividad Física, Centro Atómico Constituyentes, Buenos Aires, Argentina, August 25, 2008 Understanding surface properties and functions: The example of metal oxide catalysts

38. Conference “Bridging Time and Length Scales in Materials Science and Bio-Physics: Reunion Conference II”, Institute of Pure and Applied Mathematics, UCLA, Lake Arrowhead, USA, June 12, 2008 Modelling the complexities originating from the interaction between oxide catalysts and the support V. Brázdová

, M. V. Ganduglia-Pirovano, N. Nilius and M. Kulawik

37. Seminar at The Zernike Institute for Advanced Materials, University of Groningen, Groningen, The Netherlands, April 21, 2008 Understanding surface properties and functions: The example of metal oxide catalysts

36. Seminar at the Laboratoire de Chimie Théorique, Université Pierre-et-Marie-Curie, Paris 6, Paris, France, November 19, 2007 Understanding surface properties and functions: The example of metal oxide catalysts

35. Seminar at the Ceramics Institute, Department of Production Engineering, University Bremen, Bremen, Germany, September 13, 2007 Understanding surface properties and functions: The example of metal oxide catalysts

34. Symposium on Current Trends in Physics and Chemistry, June 8, 2007, Center for Atomic-scale Materials Design, Lyngby, Denmark Modelling for understanding the complexities originating from the interaction between oxide catalysts and the support

33. Seminar at the Institute for Chemisty and Biochemistry, Free University Berlin, Berlin, Germany, May 4, 2007 Understanding surface properties and functions: The example of metal oxide catalysts

32. Seminar at the Department of Chemical Physics, University of Barcelona, Barcelona, Spain, December 14, 2006 Theoretical insights into oxygen defects on transition metal and rare earth oxide surfaces

31. Seminar at the Empa (Eidgenössische Materialprüfungs- und Forschungsanstalt)–Materials Science & Technology, Dübendorf, Switzerland, September 26, 2006 Modelling for understanding the complexities originating from the interaction between oxide catalysts and the support

30. Symposium on Advances in Computational Materials Science, June 21-24, 2006, Schloss Ringberg, Rottach-Egern, Germany Modelling the complexities originating from the interaction between oxide catalysts and the support

29. 11th International Conference on Theoretical Aspects of Catalysis–ICTAC-11, June 11-14, 2006, Berlin-Schmöckwitz, Germany Modelling and understanding the support effects on surface properties and functions of vanadia catalysts

28. Seminar at the Materials and Surface Physics Group, Department of Applied Physics, Göteborg University and Chalmers University of Technology, Göteborg, Sweden, February 2, 2006 Modelling and understanding the support effect on the surface properties and functions of oxide catalysts

27. Seminar at the Forschungszentrum Rossendorf, Dresden, Germany, December 20, 2005

Modelling the complexities originating from the interaction between oxide catalysts and the support

26. Seminar Institut Català de Nanotecnologia, Campus de Bellaterra - Facultat de Ciències, Bellaterra, Barcelona, Spain, November 7, 2005 Modelling the support effect on the surface properties and functions of oxide catalysts, with microscopic understanding

25. Seminar Ecole normale supérieure de Lyon, Laboratoire de Chimie, Lyon, France, May 16, 2005 Modelling the support effect on the surface properties and functions of oxide catalysts

24. Seminar Centre Européen de Calcul Atomique et Moléculaire, Lyon, France, May 3, 2005 Understanding surface properties and functions using first-principles atomistic thermodynamics: The example of metal oxide catalysts

23. Discussion Meeting on In-situ Atomic Scale Characterization of Surfaces under High Pressures: Recent Advances in Experiment and Theory, CECAM, November 4-6, 2004, Lyon, France Theoretical insights into the structure of vanadia surfaces under reducing conditions

22. Colloquium Institut für Physikalische und Theoretische Chemie, Rheinische Friedrich-Wilhelms-Universität Bonn, July 1, 2004 Insights into the role of subsurface oxygen in the oxidation of metal surfaces by first principles calculations

21. Seminar at The Department of Chemical Physics, University of Barcelona, Barcelona, Spain, December 16, 2003 On the ease of oxide formation at metal surfaces and reduction at oxide surfaces: A theoretical point of view

20. Seminar at the Materials and Surface Physics Group, Department of Applied Physics, Göteborg University and Chalmers University of Technology, Göteborg, Sweden, October 31, 2003 Stability of reduced V2O5(001) surfaces

19. Oxide formation on metal surfaces: stability, reactivity and high pressures, Workshop July 3-4, 2003, Lund, Sweden On the role of subsurface oxygen in the oxide formation on 4d transition metal surfaces

18. Seminar at The Department of Chemistry, Imperial Collegue of Science, Technology and Medicine, London, April 3, 2003 On the atomistic understanding of oxide formation on transition metal surfaces

17. Seminar at the Universite de Bourgogne, Laboratoire de Physique et Centre de Dynamique des Systemes Complexes, March 8, 2002 On the role of subsurface oxygen in the oxide formation on transition metal surfaces

16. Colloquium Institut für Experimentalphysik, Karl-Franzens-Universität Graz, January 15, 2002 Interaction of oxygen with metal surfaces: From adlayers to surface-oxide formation

15. VII International Conference on Advanced Materials, ICAM 2001, August 26-30, 2001, Cancun, Q.R., Mexico Interaction of oxygen with metal surfaces: From adlayers to surface-oxide formation

14. Thirteenth International Conference on Vacuum Ultraviolet Radiation Physics (VUV-XIII), July 23-27, 2001, Trieste, Italy Theoretical predictions of oxygen induced surface core-level shifts: a probe of the local overlayer structure

13. Seminar at the Chemistry Department, Brookhaven National Laboratory, 20 March 2001 Interaction of oxygen with Rh(111) and Ru(0001): from adlayers to surface-oxide formation

12. 75th International Bunsen Discussion Meeting, Analysis and Modelling of Heterogeneous Catalytic Processes, 12-14 March 2001, Berlin, Germany Atomistic mechanism of surface-oxide formation on Ru(0001) K. Reuter

, C. Stampfl, M. V. Ganduglia-Pirovano, and M. Scheffler

11. Seminar at Institut für Chemie, Humboldt Universität zu Berlin, February 15, 2001 Interaction of oxygen with Rh(111) and Ru(0001): from adlayers to surface-oxide formation

10. International Conference on Applied Density Functional Theory, January 14-17, 2001, Vienna, Austria Initial stages of the oxidation of the Ru(0001) surface K. Reuter

, M. V. Ganduglia-Pirovano, M. Scheffler, and C. Stampfl

9. Discussion Meeting on Catalysis from First Principles, July 5-8, 2000, Lyon, France Destabilization of the Ru(0001) surface upon oxygen adsorption K. Reuter

, M. V. Ganduglia-Pirovano, M. Scheffler, and C. Stampfl

8. Colloquium Institut für Chemie, Fachinstitut für Physikalische und Theoretische Chemie, Humboldt Universität zu Berlin, May 7, 1999 Die Wechselwirkung von Sauerstoff mit der Rh(111) Oberfläche

7. Seminar at the Physik-Institut der Universität Zürich, January 6, 1999 Interaction of oxygen with Rh(111)

6. Seminar at the Instituto Balseiro, Centro Atómico Bariloche, Argentina, August 1998 Structural and electronic properties of chemisorbed oxygen on Rh(111)

5. Seminar at the IFLYSIB, Grupo Física del Sólido, La Plata, Buenos Aires, Argentina, July 1998 The chemical nature of atomic oxygen adsorbed on Rh(111)

4. Seminar at the Comisión Nacional de Energía Atómica, TANDAR, Buenos Aires, Argentina, July 1998 Interaction of oxygen with metal surfaces

3. Nordic Materials-Theory Days, Nordita, Copenhagen, May 20-21, 1996 Adlayer core-level shifts of random metal monolayers on transition metal substrates

2. Workshop on The Physical Basis of Surface Chemistry and Catalysis on Metals, Prague, September 1994 Overlayer and interface resonances and bound states at Ag/Pd(001) and Pd/Ag(001) surfaces

1. Workshop on The Physical Aspects of Heterogeneous Catalysis on Metals, Prague, June 1993 Electronic structure of random overlayers on non-random substrates

2. Contributions to Conferences

Oral communications

88. 22nd North American Catalysis Society Meeting, Detrit, Michicgan, USA, 5-10 June, 2011 The support effect on vanadia catalysts for selective oxidation – DFT compared to experiment J. Sauer, M. V. Ganduglia-Pirovano, C. Popa, and Y. Shimodaira

87. 6th World Congress on Oxidation Catalysis, Lille, France, 5-10 July, 2009 The effect of the supporting oxide on the activity of vanadia catalysts J. Sauer, M. V. Ganduglia-Pirovano, C. Popa, V. Brázdová, T. K. Todorova, and Y. Shimodaira

86. 21st North American Catalysis Society Meeting, San Francisco, California, USA, 7-12 June, 2009 The effect of the supporting oxide on the activity of vanadia catalysts M. V. Ganduglia-Pirovano, C. Popa, V. Brázdová, T. K. Todorova, Y. Shimodaira, and J. Sauer

85. March Meeting of the American Physical Society, Pittsburgh, Pennsylvania, 16-20 March, 2009 Density functional calculations of the structure of near-surface oxygen vacancies and electron localization on CeO2(111) M. V. Ganduglia-Pirovano, J. L. F. Da Silva, and J. Sauer

84. 6th International Workshop on Oxide Surfaces–IWOX-VI, Schladming, Austria, 18-23 January, 2009 Understanding surface properties and functions: The example of alumina supported vanadia catalysts M. V. Ganduglia-Pirovano, V. Brázdová, T. K. Todorova, Y. Shimodaira, and J. Sauer

83. 10th Granada Seminar on Computational and Statistical Physics: Modeling and Simulation of New Materials, Granada, Spain, 15-19 September, 2008 Unexpected temperature dependence of the reactivity of disordered VOx/κ-Al2O3 surfaces: A density functional theory based Monte Carlo study R. Fortrie, T. K. Todorova, M. V. Ganduglia-Pirovano, and J. Sauer

82. 72. Jahrestagung der DPG und DPG Frühjahrstagung des Arbeitskreises Festkörperphysik, Berlin, Germany, 25-29 February 2008 Metal-insulator transition on the V2O5(001) surface: Theory and experiment M. V. Ganduglia-Pirovano, R. Fortrie, J. Sauer, R.-P. Blum, H. Niehus, C. Hucho, S.

81. 72. Jahrestagung der DPG und DPG Frühjahrstagung des Arbeitskreises Festkörperphysik, Berlin, Germany, 25-29 February 2008 Counting electrons in quantum well states of Au chains on an alumina thin film on NiAl M. V. Ganduglia-Pirovano, N. Nilius, V. Brázdová, M. Kulawik, J. Sauer, and H-J. Freund

80. Conference on Computational Physics–CCP2007, Brussels, Belgium, 5-8 September 2007 Surface metal-insulator transition on a vanadium oxide surface: Theory and experiment M. V. Ganduglia-Pirovano, R. Fortrie, J. Sauer, R.-P. Blum, H. Niehus, C. Hucho, S. Shaikhutdinov and H.-J. Freund

79. 24th European Conference on Surface Science–ECOSS-24, Paris, France, 4-8 September 2006 Theoretical insights into oxygen defects on transition metal and rare earth oxide surfaces M. V. Ganduglia-Pirovano, J. L. F. Da Silva, M. Marsman, G. Kresse, and J. Sauer

78. 105. Hauptversammlung der Deutschen Bunsen-Gesellschaft für Physikalische Chemie (Bunsentagung), Erlangen, Germany, 25-27 May 2006 Modelling the complexities originating from the interaction between oxide catalysts and the support M. V. Ganduglia-Pirovano, V. Brázdová, T. K. Todorova, and J. Sauer

77. Chemical Reactivity Symposium, Brussels, Belgium, 5-7 April, 2006 Reducibility and Reactivity: Towards Understanding Properties and Functions of Supported Metal Oxide Catalysts M. V. Ganduglia-Pirovano, V. Brázdová, T. K. Todorova, and J. Sauer

76. International Conference “Research Advances in Rational Design of Catalysts and Sorbents”, IFP-Lyon, Vernaison, France, 14-15 December, 2005 Modelling and understanding the support effect on the surface properties and functions: The example of vanadia catalysts M. V. Ganduglia-Pirovano, T. K. Todorova, V. Brázdová, and J. Sauer

75. Conference on Computational Physics 2004, Genoa, Italy, 1-4 September, 2004

Understanding surface properties and functions using first-principles atomistic thermodynamics: The example of metal oxide catalysts M. V. Ganduglia-Pirovano, V. Brázdová, T. K. Todorova, and J. Sauer

74. 10th International Conference on the Applications of Density Functional Theory in Chemistry and Physics, Brussels, Belgium, 7-12 September, 2003 Oxygen vacancies at oxide surfaces: Single crystal surfaces compared with supported oxides M. V. Ganduglia-Pirovano, V. Brázdová, T. K. Todorova, and J. Sauer

73. March Meeting of the American Physical Society, Indianapolis, Indiana, USA, 18-22 March 2002 The role of sub-surface oxygen in oxide formation at transition metal surfaces M. Todorova, W. X. Li, M. V. Ganduglia-Pirovano, C. Stampfl, K. Reuter, and M. Scheffler

72. Frühjahrstagung der Deutschen Physikalischen Gesellschaft, Regensburg, Germany, 11-15 March 2002 Die Rolle von Sub-Surface Sauerstoff in der Oxidbildung auf Übergangsmetalloberflächen M. Todorova, W. X. Li, M. V. Ganduglia-Pirovano, C. Stampfl, K. Reuter, and M. Scheffler

71. Frühjahrstagung der Deutschen Physikalischen Gesellschaft, Hamburg, Germany, 26-30 March 2001 Surface Core Level Shifts als Sonde der lokalen Adlagenstruktur: O auf Rh(111) und Ru(0001)–eine DFT Untersuchung M. V. Ganduglia-Pirovano, K. Reuter, and M. Scheffler

70. Frühjahrstagung der Deutschen Physikalischen Gesellschaft, Hamburg, Germany, 26-30 March 2001 Atomarer Mechanismus der Oberflächenbildung auf Ru(0001) K. Reuter, M. V. Ganduglia-Pirovano, C. Stampfl, and M. Scheffler

69. March Meeting of the American Physical Society, Seattle, Washington, USA, 12-16 March 2001 Surface core-level shifts as a probe of the local overlayer structure: O on Rh(111) and Ru(0001)–a DFT study M. V. Ganduglia-Pirovano, K. Reuter, and M. Scheffler

68. March Meeting of the American Physical Society, Seattle, Washington, USA, 12-16 March 2001 Atomistic mechanism of surface-oxide formation on Ru(0001) K. Reuter, M. V. Ganduglia-Pirovano, M. Scheffler, and C. Stampfl

67. 19th European Conference on Surface Science–ECOSS-19, Madrid, Spain, 5-8 September 2000 Dramatic destabilization of the Ru(0001) surface upon oxygen adsorption K. Reuter, M. V. Ganduglia-Pirovano, C. Stampfl, and M. Scheffler

66. Ψ k-2000 Conference, Ab initio (from electronic structure) calculation of complex processes in Materials, Schwäbisch Gmünd, Germany, 22-26 August 2000 Surface core-level shifts as a probe of the local overlayer structure: O on Rh(111) and Ru(0001)–a DFT study M. V. Ganduglia-Pirovano, K. Reuter, and M. Scheffler

65. Ψ k-2000 Conference, Ab initio (from electronic structure) calculation of complex processes in Materials, Schwäbisch Gmünd, Germany, 22-26 August 2000 Hyperfine fields at the (001) Fe/Ag interface C. O. Rodriguez, E. L. Peltzer y Blancá, M. V. Ganduglia-Pirovano, and M. Petersen

64. March Meeting of the American Physical Society, Minneapolis, Minnesota, 20-24 March 2000 Site switch of on-surface oxygen adatoms on Rh(111)–a DFT study M. V. Ganduglia-Pirovano and M. Scheffler

63. March Meeting of the American Physical Society, Minneapolis, Minnesota, 20-24 March 2000 Dramatic destabilization of the Ru(0001) surface upon oxygen adsorption K. Reuter, M. V. Ganduglia-Pirovano, M. Scheffler, and C. Stampfl

62. March Meeting of the American Physical Society, Minneapolis, Minnesota, 20-24 March 2000 Hyperfine fields at the (001) Fe/Ag interface C. O. Rodriguez, E. L. Peltzer y Blancá, M. V. Ganduglia-Pirovano, and M. Petersen

61. March Meeting of the American Physical Society, Atlanta, Georgia, 20-26 March 1999 Subsurface oxygen in the O/Rh(111) system M. V. Ganduglia-Pirovano and M. Scheffler

60. 7th International Conference on Theoretical Aspects of Heterogeneous Catalysis, Cambridge, UK, 25-28 August 1998 Interaction of oxygen with the Rh(111) surface M. V. Ganduglia-Pirovano and M. Scheffler

59. March Meeting of the American Physical Society, Los Angeles, California, USA, 16-20 March 1998 The chemical nature of atomic oxygen adsorbed on Rh(111) M. V. Ganduglia-Pirovano and M. Scheffler

58. Frühjahrstagung der Deutschen Physikalischen Gesellschaft, Münster, 13-21 March 1997 Adlayer core-level shifts of random metal monolayers on transition metal substrates M. V. Ganduglia-Pirovano, J. Kudrnovský, and M. Scheffler

57. Ψ k-Network Conference, Ab initio (from electronic structure) calculation of complex processes in materials, Schwäbisch Gmünd, Germany, 17-21 September, 1996 Adlayer core-level shifts of random metal monolayers on transition metal substrates M. V. Ganduglia-Pirovano, J. Kudrnovský, and M. Scheffler

56. March Meeting of the American Physical Society, St. Louis, Missouri, USA, 1996 Adlayer core-level shifts of random metal monolayers on transition metal substrates M. V. Ganduglia-Pirovano, and J. Kudrnovský

55. March Meeting of the American Physical Society, St. Louis, Missouri, USA, 1996 Origin of metallic surface core-level shifts V. Natoli, M. V. Ganduglia-Pirovano, and M. H. Cohen

54. March Meeting of the American Physical Society, San Jose, California USA, 1995 Surface core-level shifts of admetal monolayers on transition metal substrates M. V. Ganduglia-Pirovano, D. Hennig, and M. Scheffler

53. March Meeting of the American Physical Society, Pittsburgh, Pennsylvania, USA, 1994 Electronic and nuclear chemical reactivity M. H. Cohen, M. V. Ganduglia-Pirovano, and J. Kudrnovský

52. March Meeting of the American Physical Society, Pittsburgh, Pennsylvania, USA, 1994 Orbital decomposition of the layer-resolved densities of states of Pd(001) and Rh(001); Implications for surface chemistry M. V. Ganduglia-Pirovano, M. H. Cohen, and J. Kudrnovský

51. March Meeting of the American Physical Society, Seattle, Washington, USA, 1993 Effective cluster interactions at (001) surface of Cu-Au alloys M. V. Ganduglia-Pirovano, J. Kudrnovský, V. Drchal, and M. H. Cohen

50. March Meeting of the American Physical Society, Cincinnati, Ohio, USA, 1991 Electron correlations of cubic Boron-Nitride M. V. Ganduglia-Pirovano and G. Stollhoff

49. Dortmunder Workshop Heavy Fermions and High-Tc’s, Dortmund, Germany, 1990

Der korrelierte elektronische Grundzustand von Halbleitern M. V. Ganduglia-Pirovano and G. Stollhoff

48. Meeting of the German Physical Society, Regensburg, Germany, 1990 Der korrelierte elektronische Grundzustand von III-V Halbleitern. Anwendung an Bornitrid M. V. Ganduglia-Pirovano and G. Stollhoff

47. 25 Symposium für Theoretische Chemie, Bad Herrenalb, Germany, 1989

Elektronische Korrelationen in III-V Halbleitern M. V. Ganduglia-Pirovano and G. Stollhoff

Poster communications

46. Joint International Symposium Collaborative Research Centre 546 & Cluster of Excellence UniCat: Activation of Small Molecules−Gas Phase Clusters, Molecular Catalysts, Enzymes and Solid Materials, February 20-23, 2011, Erkner, Germany. Copper and gold clusters adsorption on γ-alumina surfaces G. Feng, M. V. Ganduglia-Pirovano, C.-F. Huo, H. Jiao, and J. Sauer

45. Joint International Symposium Collaborative Research Centre 546 & Cluster of Excellence UniCat: Activation of Small Molecules−Gas Phase Clusters, Molecular Catalysts, Enzymes and Solid Materials, February 20-23, 2011, Erkner, Germany. The effect of the supporting oxide on the activity of vanadia/ceria catalysts C. Popa, J. Paier, M. V. Ganduglia-Pirovano, and J. Sauer

44. Ψk Conference 2010, September 12-16, 2010, Berlin, Germany Resolving the atomic structure of supported vanadia on ceria surfaces C. Popa, M. V. Ganduglia-Pirovano, and J. Sauer

43. 13th Intern. Conf. on the Applic. of Density Functional Theory in Chemistry and Physics, DFT09, Lyon, France, 31 August-4 September, 2009 The effect of the supporting cerium oxide on the activity of vanadia catalysts C. Popa, M. V. Ganduglia-Pirovano, and J. Sauer

42. Joint Symposium of Collaborative Research Centers 546 and 558, From clusters to catalysts–Transition metals and transition metal oxides, Erkner, Germany, 28-31 October, 2007 Mesoscopic scale properties of partially reduced VOx/κ-Al2O3(001) surfaces investigated by density functional theory based Monte Carlo simulations R. Fortrie, T. K. Todorova, M. V. Ganduglia-Pirovano, and J. Sauer

41. Joint Symposium of Collaborative Research Centers 546 and 558, From clusters to catalysts–Transition metals and transition metal oxides, Erkner, Germany, 28-31 October, 2007 Insights into the effect of the support in oxidation reactions by vanadium oxide: A DFT study X. Rozanska, M. V. Ganduglia-Pirovano, and J. Sauer

40. Joint Symposium of Collaborative Research Centers 546 and 558, From clusters to catalysts–Transition metals and transition metal oxides, Erkner, Germany, 28-31 October, 2007 Water and vanadium oxide coadsorption on tetragonal zirconia - structure, stability and reducibility A. Hofmann, M. V. Ganduglia-Pirovano, and J. Sauer

39. Joint Symposium of Collaborative Research Centers 546 and 558, From clusters to catalysts–Transition metals and transition metal oxides, Erkner, Germany, 28-31 October, 2007 Vanadium oxides supported on alumina and ailica: Insights from DFT T. K. Todorova, M. V. Ganduglia-Pirovano, J. Döbler, M. Sierka, and J. Sauer

38. 40. Jahrestreffen Deutscher Katalytiker, March 14-16, 2007, Weimar, Germany Water and vanadium oxide coadsorption on tetragonal zirconia–structure, stability and reducibility A. Hofmann, M. V. Ganduglia-Pirovano, and J. Sauer

37. 11th International Conference on Theoretical Aspects of Catalysis–ICTAC-11, June 11-14, 2006, Berlin- Schmöckwitz, Germany Ground state properties of cerium oxides: A hybrid functional study J. L. F. Da Silva, M. V. Ganduglia-Pirovano, J. Sauer, V. Bayer, R. Podloucky, and G. Kresse

36. 11th International Conference on Theoretical Aspects of Catalysis–ICTAC-11, June 11-14, 2006, Berlin- Schmöckwitz, Germany Gold dimer formation on a thin alumina film: Theory and experiment V. Brázdová, M. V. Ganduglia-Pirovano, J. Sauer, M. Shishkin, G. Kresse, N. Nilius, M. Kulawik, and H.-J. Freund

35. Ψ k-2005 Conference, Towards Atomistic Materials Design, Schwäbisch Gmünd, Germany, 17-21 September, 2005 Modelling and understanding the support effect on the surface properties and functions of oxide catalysts: The example of vanadia M. V. Ganduglia-Pirovano, V. Brázdová, T. K. Todorova, and J. Sauer

34. 23th European Conference on Surface Science–ECOSS-23, Berlin, Germany, 4-9 September, 2005 Oxygen defects at oxide surfaces M. V. Ganduglia-Pirovano, T. K. Todorova, V. Brázdová, and J. Sauer

33. International Karlsruhe NanoscienceWorkshop: Computational Tools forMolecules, Clusters and Nanostructures, in Honour of Reinhart Ahlrichs, Forschungszentrum Karlsruhe, Karlsruhe, Germany, 23-26 January, 2005 Structure, stability and reducibility of alumina supported vanadium oxide: A comparative study of κ- and α-Al2O3 T. K. Todorova, M. V. Ganduglia-Pirovano, and J. Sauer

32. Catalysis Meeting: Catalysis from First Principles, Magleas Conference Center, Høsterkob, Denmark, 7-9 June, 2004 On the ease of surface reduction of vanadia based systems M. V. Ganduglia-Pirovano and J. Sauer

31. Symposium of the Collaborative Research Centre 546, Transition metal oxides–clusters, surfaces and solids–structure, dynamics and reactivity, Berlin-Schmöckwitz, 21-24 March, 2004 Stability of reduced V2O5(001) surfaces M. V. Ganduglia-Pirovano and J. Sauer

30. Symposium of the Collaborative Research Centre 546, Transition metal oxides–clusters, surfaces and solids–structure, dynamics and reactivity, Berlin-Schmöckwitz, 21-24 March, 2004 Periodic density functional study on structural and vibrational properties of vanadium oxide aggregates V. Brázdová, M. V. Ganduglia-Pirovano, and J. Sauer

29. Symposium of the Collaborative Research Centre 546, Transition metal oxides–clusters, surfaces and solids–structure, dynamics and reactivity, Berlin-Schmöckwitz, 21-24 March, 2004 Surface termination of epitaxial V2O3 films on α-Al2O3 T. K. Todorova, M. V. Ganduglia-Pirovano, and J. Sauer

28. Workshop on Modelling Statistics and Dynamics in Catalysis: From ab-initio potentials to rare events, Schloss Ringberg, Germany, 10-13 September, 2003 Periodic DFT calculations of structural and vibrational properties of crystalline and supported vanadium oxides V. Brázdová, M. V. Ganduglia-Pirovano, and J. Sauer

27. EuropaCat VI, Innsbruck, Austria, 31 August-4 September, 2003 Reactivity of V2O5 studied by DFT: Isolated sites on supports compared with crystal surfaces J. Döbler, M. V. Ganduglia-Pirovano, V. Brázdová, and J. Sauer

26. Tag der Chemie, Technische Universität Berlin, 4 December 2002 Periodic DFT calculations of structural and vibrational properties of vanadium oxides: Theoretical models of experimental systems V. Brázdová, M. V. Ganduglia-Pirovano, and J. Sauer

25. 7th International Conference on Nanometer-Scale Science and Technology and 21st European Conference on Surface Science, Malmö, Sweden, 24-28 June 2002 On the role of sub-surface oxygen in the oxide formation on transition metal surfaces M. Todorova, W. X. Li, M. V. Ganduglia-Pirovano, C. Stampfl, K. Reuter, and M. Scheffler

24. European Research Conference on Fundamental Aspects of Surface Science: Structure and Reactivity of Oxide Surfaces, Acquafredda di Maratea, Italy, 1-6 June 2002 On the role of sub-surface oxygen in the oxide formation on transition metal surfaces M. Todorova, W. X. Li, M. V. Ganduglia-Pirovano, C. Stampfl, K. Reuter, and M. Scheffler

23. European Research Conference on Electronic Structure of Solids and Surfaces: Computer Simulation of Complex Interfaces: Out of the Vacuum, Into the Real World, Giens, France, 7-12 September 2001 Function and stability of subsurface oxygen M. Todorova, W. Li, M. V. Ganduglia-Pirovano, C. Stampfl, K. Reuter, and M. Scheffler

22. European Research Conference on Electronic Structure of Solids and Surfaces: Computer Simulation of Complex Interfaces: Out of the Vacuum, Into the Real World, Giens, France, 7-12 September 2001 Atomistic mechanism of RuO2(110) formation on Ru(0001): Implications for the oxidation catalysis on Ru K. Reuter, C. Stampfl, M. V. Ganduglia-Pirovano, and M. Scheffler

21. European Research Conference on Fundamental Aspects of Surface Science: Molecular Mechanisms of Heterogeneous Catalysis, San Feliu de Guixols, Spain, 23-28 June 2001 Theoretical predictions of oxygen induced surface core-level shifts: A probe of the local overlayer structure M. V. Ganduglia-Pirovano, K. Reuter, and M. Scheffler

20. European Research Conference on Fundamental Aspects of Surface Science: Molecular Mechanisms of Heterogeneous Catalysis, San Feliu de Guixols, Spain, 23-28 June 2001 Interaction of oxygen with rhodium: On-surface, sub-surface and oxide bonding M. V. Ganduglia-Pirovano, M. E. Grillo, and M. Scheffler

19. Frühjahrstagung der Deutschen Physikalischen Gesellschaft, 2-6 April, 2001, Berlin On the nature of the electronic control of elastic properties of corundum ruthenium and rhodium sesquioxides M. E. Grillo, M. V. Ganduglia-Pirovano, and M Scheffler

18. Ψ k-2000 Conference, Ab initio (from electronic structure) calculation of complex processes in Materials, 22-26 August 2000, Schwäbisch Gmünd, Germany On the nature of corundum Ru2O3 geometrical instability M. E. Grillo, K. Reuter, M. V. Ganduglia-Pirovano, and M. Scheffler

17. Ψ k-2000 Conference, Ab initio (from electronic structure) calculation of complex processes in Materials, 22-26 August 2000, Schwäbisch Gmünd, Germany Initial stages of the Ru(0001) oxidation: from subsurface to surface oxide formation

K. Reuter, M. V. Ganduglia-Pirovano, M. Scheffler, and C. Stampfl

16. Discussion Meeting on Catalysis from First Principles, July 5-8, 2000, Lyon, France Site switch of on-surface oxygen adatoms on Rh(111)–a DFT study M. V. Ganduglia-Pirovano and M. Scheffler

15. 8th International Conference on Theoretical Aspects of Heterogeneous Catalysis–CAT 2000, 30 May-3 June 2000, La Colle sur Loup, France Site switch of on-surface oxygen adatoms on Rh(111)–a DFT study M. V. Ganduglia-Pirovano and M. Scheffler

14. European Research Conference on Electronic Structure of Solids and Surfaces: Challenges in predictive descriptions of reaction dynamics and growth properties at surfaces, Lenggries, Germany, 18-23 September 1999 Structural and electronic properties of high coverage phases of chemisorbed oxygen on Rh(111) M. V. Ganduglia-Pirovano and M. Scheffler

13. European Research Conference on Electronic Structure of Solids and Surfaces: Challenges in predictive descriptions of reaction dynamics and growth properties at surfaces, Lenggries, Germany, 18-23 September 1999 Surface core level shifts of oxygen superstructures on Rh(111) and Ru(0001) K. Reuter, M. V. Ganduglia-Pirovano, C. Stampfl, and M. Scheffler

12. VIII Workshop on Computational Materials Science, 18-22 September 1998, Cagliari, Italy Interaction of oxygen with the Rh(111) surface M. V. Ganduglia-Pirovano and M. Scheffler

11. Eight International Workshop on Computational Condensed Matter Physics: Total Energy and Force Methods, Miramare, Trieste, January 1997 Adlayer core-level shifts of random metal monolayers on transition metal substrates M. V. Ganduglia-Pirovano, J. Kudrnovský, and M. Scheffler

10. Seventh International Workshop on Computational Condensed Matter Physics: Total Energy and Force Methods, Miramare, Trieste, January 1995 Surface core-level shifts of admetal monolayers on transition metal substrates D. Hennig, M. V. Ganduglia-Pirovano, and M. Scheffler

9. European Conference on Surface Science ECOSS-14, Leipzig, Germany, September 1994 Overlayer and interface resonances and bound states at Ag/Pd(001) and Pd/Ag(001) surfaces M. V. Ganduglia-Pirovano, M. H. Cohen, and J. Kudrnovský

8. European Resesarch Conference on Electronic Structure of Solids: Dynamics and excitations, Gausdal, Norway, August 1994 Overlayer and interface resonances and bound states at Ag/Pd(001) and Pd/Ag(001) surfaces M. V. Ganduglia-Pirovano, M. H. Cohen, and J. Kudrnovský

7. European Research Conference on Electronic Structure of Solids: Surfaces, interfaces, and localized defects, Porto Carras, Greece, September 1993 Electronic structure of random overlayers on non-random substrates M. V. Ganduglia-Pirovano, J. Kudrnovský, I. Turek, V. Drchal, and M. H. Cohen

6. VI-th Symposium on Surface Physics, Chlum Castle, Czech Rep., May 1993 Effective cluster interactions at (001) surface of Cu-Au alloys M. V. Ganduglia-Pirovano, J. Kudrnovský, V. Drchal, and M. H. Cohen

5. 10th Canadian Conference on Theoretical Chemistry, Banff, Canada, 1989 Calculation of the electronic correlation energy of Silicon using the Local Ansatz

F. Sim, M. V. Ganduglia-Pirovano, and G. Stollhoff

4. 24 Symposium für Theoretische Chemie, Pontresina, Schweiz, 1988 Der korrelierte elektronische Grundzustand von Halbleitern M. V. Ganduglia-Pirovano and G. Stollhoff

3. 23 Symposium für Theoretische Chemie, Waldfischbach, Germany, 1987 Electron correlations in the ground state of the silicon crystal M. V. Ganduglia-Pirovano and G. Stollhoff

2. Meeting of the Argentine Physical Society, Rosario, Argentina, 1985 Tratamiento sistemático de la aproximación adiabática. Aplicación al caso de un oscilador armónico con frecuencia variable ( Systematic perturbation treatment of the adiabatic regime for a time dependent quantum system) M. V. Ganduglia-Pirovano, E. C. Goldberg and V. H. Ponce

1. Meeting of the Argentine Physical Society, Rosario, Argentina, 1985 Solución variacional en un potencial coulombiano con carga variable (see J. Chem. Phys. 84, 3324 (1986)) M. V. Ganduglia-Pirovano and V. H. Ponce

Tesis Doctorales dirigidas

Título: Doctorando: Universidad: Facultad / Escuela: Fecha: He participado en la formación de doctores en ciencias naturales y/o actuado como co-asesor en las siguientes tesis doctorales durante los períodos que se indican (ver la lista de ponencias en congresos, así como también la lista de publicaciones adjunta) • Mira Todorova (05/2000 – 03/2004)

Oxidation of Palladium Surfaces Director: Prof. Dr. Matthias Scheffler Faculty II-Mathematics and Natural Sciences at the Technical University Berlin 15 March 2004 (magna cum laude) El trabajo se realizó en el Instituto Fritz Haber de la Sociedad Max Planck en Berlin

• Veronika Brázdová(12/2000 – 12/2005)

Plane-Wave Density Functional Calculations on Transition Metal Oxides Director: Prof. Dr. Joachim Sauer Faculty I-Mathematics and Natural Sciences at the Humboldt University Berlin 19 December 2005 (magna cum laude) El trabajo se realizó en el Depto. de Química de la Universidad Humboldt en Berlin

• Tanya Kumanova Todorova (01/2003 – 09/2007)

Periodic density functional study on supported vanadium oxides Director: Prof. Dr. Joachim Sauer Faculty I-Mathematics and Natural Sciences at the Humboldt University Berlin 25 September 2007 (magna cum laude) El trabajo se realizó en el Depto. de Química de la Universidad Humboldt en Berlin

• Gang Feng (desde 01/2009) Theoretical investigation of the mechanism of hydrogen-transfer reaction over copper- based catalysts Director: Prof. Dr. Joachim Sauer Faculty I-Mathematics and Natural Sciences at the Humboldt University Berlin El trabajo se realiza en el Depto. de Química de la Universidad Humboldt en Berlin

He participado en formación postdoctoral dirigiendo los siguientes proyectos de investigación financiado por la Fundación Alemana para la Investigación Científica (Deutsche Forschungsgemein-schaft) durante los períodos que se indican; ver lista de publicaciones adjunta • Juarez L. F. da Silva (08/2004 – 08/2006)

Hybrid functionals applied to ceria systems Departamento de Química de la Universidad Humboldt en Berlin

• Veronika Brázdova (01/2006 – 08/2006) Self-assembled gold chains on an alumina thin film Departamento de Química de la Universidad Humboldt en Berlin

• Yoshiki Shimodaira (09/2007 – 07/2008)

γ-alumina supported vanadia model catalysts: structure, vibrational properties and reactivity Departamento de Química de la Universidad Humboldt en Berlin

• Cristina Popa (desde 03/2008) Ceria-supported vanadia model catalysts and the origin of the support effect Departamento de Química de la Universidad Humboldt en Berlin

Participación en comités y representaciones internacionales Título del Comité: Entidad de la que depende: Tema: Fecha: Título del Comité: Entidad de la que depende: Tema: Fecha:

• Referee (aproximadamente 15 artículos/año) para las siguientes revistas:

· Physical Review B and Physical Review Letters · The Journal of Chemical Physics · Surface Science · Journal of Physical Chemistry B/C · Physical Chemistry Chemical Physics · Chemical Physics Letters · Solid State Communications · Journal of Catalysis

· Journal of Chemical Theory and Computation • Miembro del comité evaluador de la tesis doctoral de Anders Hellmann, “Electron Transferand Molecular

Dynamics at Metal Surfaces”, Chalmers University of Technology, Gothenburg, Sweden, 31. Octubre 2003. • Miembro del comité evaluador de la tesis doctoral de David Domínguez Ariza, “Estudio teórico de estados

excitados en superficies y sólidos”, Universidad de Barcelona, Barcelona, España, 15. Diciembre 2003. • Miembro del comité de Habilitation del Dr. Thorten Klüner en la Universidad Humboldt de Berlin, 7. Julio

2004. • Miembro del comité evaluador de la tesis doctoral de Svetla D. Chakarova Käck, “Towards First-Principles

Understanding of Biomolecular Adsorption”, Chalmers University of Technology, Gothenburg, Sweden, 3. Febrero 2006.

• Miembro del comité evaluador de la tesis doctoral de Øyvind Borck, “Adsorption of methanol, phenol, and

methylamine on α-Al2O3 and Cr2O3 surfaces”, Norwegian University of Science and Technology, Trondheim, Norway, 19. Mayo 2006.

• Miembro del comité evaluador de la tesis doctoral de Javier Carrasco Rodríguez, “Estructura electrónica y propiedades de defectos puntuales en óxidos binarios y ternarios”, Universidad de Barcelona, Barcelona, España, 15. Diciembre 2006.

• Miembro suplente del comité evaluador de la tesis doctoral de Goar Sánchez Sanz, “Estudios teóricos Ab initio de lantánidos pesados en sólidos: Yb2+ en haluros”, Universidad Autónoma de Madrid, Madrid, España, 15. Octubre 2010.

Experiencia en organización de actividades de I+D Organización de congresos, seminarios, jornadas, etc., científicos-tecnológicos

Título: Tipo de actividad: Ambito: Fecha: Título: Tipo de actividad: Ambito: Fecha:

4

• Miembro del comité organizador de CECAM (Centre Européen de Calcul Atomique et Moléculaire) Workshop: Discussion Meeting on Catalysis from First Principles, 5-8 July, 2000, Lyon, France

• Miembro del comité organizador de International Symposium of the Collaborative Research Centre 546, Transition metal oxides–clusters, surfaces and solids–structure, dynamics and reactivity, Berlin-Schmöckwitz, 21-24 March, 2004

Nota: Si necesita más casos, añádalos utilizando las funciones de copiar y pegar con el 2º caso.

Experiencia de gestión de I+D Gestión de programas, planes y acciones de I+D

Título: Tipo de actividad: Fecha: Título: Tipo de actividad: Fecha:

5

Nota: Si necesita más casos, añádalos utilizando las funciones de copiar y pegar con el 2º caso.

Otros méritos o aclaraciones que se desee hacer constar (utilice únicamente el espacio equivalente a una página).

Docencia universitaria en cursos ordinarios de Facultades, Escuelas Superiores y Escuelas Universitarias, así como programas de doctorado. Las actividades docentes fueron realizadas en la Universidad Humboldt de Berlin si no se indica otra localidad. La programación académica de las materias de carrera se organiza en semestres. Semestre Asignatura Invierno 2001/02 Invierno 2004/05 Invierno 2006/07

Química Física III (5. semestre), Enlace Químico, 16 semanas (2hs/sem)- Asistente.

Invierno 2001/02 Invierno 2002/03 Invierno 2003/04 Invierno 2005/06

Informática para Químicos (3. semestre), 16 semanas (4 hs/sem)-Instructor.

Verano 2002

Química Teórica (8. semestre), 14 semanas (2 hs/sem)-Asistente.

Verano 2002 Verano 2003 Verano 2004

Química Física para Biólogos y Biofísicos: Termodinámica, Electroquímica y Cinética (3. semestre), 50 horas-Instructor de Laboratorio. Los experimentos se realizan en grupos de dos alumnos.

Invierno 2002/03 Invierno 2003/04 Invierno 2004/05 Invierno 2005/06 Invierno 2006/07 Invierno 2007/08 Invierno 2008/09

Química Física IV (7. semestre), Curso avanzado, 8 semanas (10 hs/sem)-Instructor. Curso ‘Hands-on’: Utilización del código VASP. Cálculo y modelización de las propiedades de sólidos y agregados moleculares.

Invierno 2005/06 Invierno 2007/08

Química Física, módulo CK5 Kombibachelor Química, Química/Física (3. semestre), 50 horas-Instructor de Laboratorio. Los experimentos se realizan en grupos de dos alumnos.

Verano 2003 Verano 2004 Verano 2005 Verano 2006

Química Física–Química de superficies y catálisis heterogénea (8. semestre), 14 semanas (2 hs/sem)-Docente.

Invierno 2003/04

Introducción a la Química Física (1. semestre), 16 semanas (2 hs/sem)-Asistente.

Invierno 2007/08 Invierno 2008/09

Química Física, módulo CK5 Kombibachelor Biofísica (3. semestre), 16 semanas (2hs/sem)- Asistente.

Verano 2007 Química Cuántica, Master Química Freie Universität Berlin, (2 hs/sem)-Docente