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Results 91-100 of 120 (Search time: 0.074 seconds).
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Issue DateTitleAuthor(s)
2002Effect of Fock exchange on the electronic structure and magnetic coupling in NiOMoreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc; Martin, Richard L.
2004Theoretical study of bulk and surface oxygen and aluminium vacancies in (alpha)-Al2O3Carrasco Rodríguez, Javier; Gomes, J. R. B.; Illas i Riera, Francesc
2003Ground- and excited-state properties of M-center oxygen vacancy aggregates in the bulk and the surface of MgODomínguez-Ariza, David; Sousa Romero, Carmen; Illas i Riera, Francesc; Ricci, Davide; Pacchioni, Gianfranco
2002The interaction of Pd with (alpha)-AI2O3(0001): A case study of modeling the metal-oxide interface on complex substratesGomes, J. R. B.; Illas i Riera, Francesc; Cruz Hernández, N.; Márquez Cruz, Antonio Marcial; Sanz, J. F.
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 modeling of photon and electron-stimulated Na and K desorption from SiO2Domínguez-Ariza, David; López, Núria (López Alonso); Illas i Riera, Francesc; Pacchioni, Gianfranco; Madey, Theodore E.
2004Ab initio study of the charge order and Zener polaron formation in half-doped manganitesGraff, Cohen de; Sousa Romero, Carmen; Broer, R.
2002Adsoption-induced restructuring of gold nanochainsBahn, S. R.; López, Núria (López Alonso); Norskov, J. K.; Jacobsen, K. W.
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.