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Issue Date	Title	Author(s)
2004	First principles analysis of the stability and diffusion of oxygen vacancies in meetal oxides	Carrasco Rodríguez, Javier; López, Núria (López Alonso); Illas i Riera, Francesc
2004	Extent and limitations of density functional theory in describing magnetic systems	Illas i Riera, Francesc; Moreira, Ibério de Pinho Ribeiro; Bofill i Villà, Josep M.; Filatov, M.
2000	Electronic structure and magnetic interactions of the spin-chain compounds Ca2CuO3 and Sr2CuO3	Graff, Cohen de; Illas i Riera, Francesc
2000	Core exciton energies of bulk MgO, Al2O3, and SiO2 from explicitly correlated ab initio cluster model calculations	Graff, Cohen de; Illas i Riera, Francesc
2005	First-principles study of the optical transitions of F centersin the bulk and on the (0001) surface of (alpha)-Al2O3	Carrasco Rodríguez, Javier; López, Núria (López Alonso); Sousa Romero, Carmen; Illas i Riera, Francesc
2004	Electronic and magnetic structure of LaMnO3 from hybrid periodic density-functional theory	Muñoz Ramos, David; Harrison, N. M.; Illas i Riera, Francesc
2004	MgO/Ag(001) interface structure and STM images from first principles	López, Núria (López Alonso); Valeri, S.
2005	Coherent tunnelling in Cu2+- and Ag2+-doped MgO and CaO: Cu2+ explored through ab initio calculations	García-Fernández, P.; Sousa Romero, Carmen; Aramburu, J. A.; Barriuso, M. T.; Moreno Sereno, Mauricio
2004	Electronic structure and screening dynamics of ethene on single domain Si(001) from resonant inelastic X-ray scattering.	Fhlisch, A.; Hennies, F.; Wurth, W.; Witkowski, N.; Nagasono, M.; Piancastelli, M. N.; Moskaleva, L. V.; Neyman, Konstantin M.; Rösch, Notker
2002	First-principles study of the neutral molecular metal Ni(tmdt)2.	Rovira i Virgili, Carme; Novoa Vide, Juan J.; Mozos Liz, José Luis de los; Ordejón, Pablo; Canadell, Enric, 1950-