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Issue Date	Title	Author(s)
2004	Theoretical study of bulk and surface oxygen and aluminium vacancies in (alpha)-Al2O3	Carrasco Rodríguez, Javier; Gomes, José R. B.; Illas i Riera, Francesc
2005	First-principles study of the optical transitions of F centers in the bulk and on the (0001) surface of (alpha)-Al2O3	Carrasco Rodríguez, Javier; López, Núria (López Alonso); Sousa Romero, Carmen; Illas i Riera, Francesc
2003	Electronic structure of a neutral oxygen vacancy in SrTiO3	Ricci, Davide; Bano, Giuseppe; Pacchioni, Gianfranco; 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.
2004	Ab initio study of the charge order and Zener polaron formation in half-doped manganites	Graaf, Coen de; Sousa Romero, Carmen; Broer, Ria
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-
2003	Ab initio periodic approach to electronic structure and magnetic exchange in A2CUO2X2 (A=Ca,Sr and X=F,Cl) High-Tc superconductor parent compounds	Moreira, Ibério de Pinho Ribeiro; Dovesi, R.
2000	Ab initio study of MF2 (M=Mn, Fe, Co, Ni) rutile-type compounds using the periodic unrestricted Hartree-Fock approach	Moreira, Ibério de Pinho Ribeiro; Dovesi, R.; Roetti, C.; Saunders, Víctor R.; Orlando, Roberto
1994	Ionic-covalent transition in titanium oxides	Sousa Romero, Carmen; Illas i Riera, Francesc