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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.
2002Effect of Fock exchange on the electronic structure and magnetic coupling in NiOMoreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc; Martin, Richard L.
2006First principles calculations of the atomic and electronic structure of F centers in bulk and on the (001) surface of SrTiO3Carrasco Rodríguez, Javier; Illas i Riera, Francesc; López, Núria (López Alonso); Kotomin, E. A.; Zhukovskii, Yu. F.; Evarestov, R. A. (Robert Aleksandrovich); Mastrikov, Yu. A.; Piskunov, S.; Maier, J.
2006Importance of the embedding environment on the strain within small rings in siliceous materialsBromley, Stefan Thomas; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc; Wojdel, Jacek C.
2007First principles LDA+U and GGA+U study of cerium oxides: Dependence on the effective U-parameterLoschen, Christoph; Carrasco Rodríguez, Javier; Neyman, Konstantin M.; Illas i Riera, Francesc
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
2003Electronic structure of a neutral oxygen vacancy in SrTiO3Ricci, Davide; Bano, Giuseppe; Pacchioni, Gianfranco; Illas i Riera, Francesc
2003The role of dynamical polarization of the ligand-to-metal charge transfer excitations in the ab initio determination of effective exchange parametersGellé, Alain; Munzarová, Markéta L.; Lepetit, Marie-Bernadette; Illas i Riera, Francesc
2004Theoretical study of bulk and surface oxygen and aluminium vacancies in (alpha)-Al2O3Carrasco Rodríguez, Javier; Gomes, José R. B.; Illas i Riera, Francesc