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Issue DateTitleAuthor(s)
2004First principles analysis of the stability and diffusion of oxygen vacancies in meetal oxidesCarrasco Rodríguez, Javier; López, Núria (López Alonso); Illas i Riera, Francesc
2004Extent and limitations of density functional theory in describing magnetic systemsIllas i Riera, Francesc; Moreira, Ibério de Pinho Ribeiro; Bofill i Villà, Josep M.; Filatov, M.
2000Electronic structure and magnetic interactions of the spin-chain compounds Ca2CuO3 and Sr2CuO3Graff, Cohen de; Illas i Riera, Francesc
2000Core exciton energies of bulk MgO, Al2O3, and SiO2 from explicitly correlated ab initio cluster model calculationsGraff, Cohen de; Illas i Riera, Francesc
2005First-principles study of the optical transitions of F centersin the bulk and on the (0001) surface of (alpha)-Al2O3Carrasco Rodríguez, Javier; López, Núria (López Alonso); Sousa Romero, Carmen; Illas i Riera, Francesc
2004Electronic and magnetic structure of LaMnO3 from hybrid periodic density-functional theoryMuñoz Ramos, David; Harrison, N. M.; Illas i Riera, Francesc
2004MgO/Ag(001) interface structure and STM images from first principlesLópez, Núria (López Alonso); Valeri, S.
2005Coherent tunnelling in Cu2+- and Ag2+-doped MgO and CaO: Cu2+ explored through ab initio calculationsGarcía-Fernández, P.; Sousa Romero, Carmen; Aramburu, J. A.; Barriuso, M. T.; Moreno Sereno, Mauricio
2004Electronic 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
2002First-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-