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| Issue Date | Title | Author(s) |
|---|---|---|
| 2002 | Magnetic structure of Li2CuO2: From ab initio calculations to macroscopic simulations | Graaf, Coen de; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc; Iglesias, Òscar; Labarta, Amílcar |
| 2002 | Derivation of spin Hamiltonians from the exact Hamiltonian: Application to systems with two unpaired electrons per magnetic site | Moreira, Ibério de Pinho Ribeiro; Suaud, N.; Guihery, N.; Malrieu, J. P.; Caballol Lorenzo, Rosa; Bofill i Villà, Josep M.; Illas i Riera, Francesc |
| 2003 | Ground- and excited-state properties of M-center oxygen vacancy aggregates in the bulk and the surface of MgO | Domínguez-Ariza, David; Sousa Romero, Carmen; Illas i Riera, Francesc; Ricci, Davide; Pacchioni, Gianfranco |
| 2002 | The interaction of Pd with (alpha)-AI2O3(0001): A case study of modeling the metal-oxide interface on complex substrates | Gomes, José R. B.; Illas i Riera, Francesc; Cruz Hernández, N.; Márquez Cruz, Antonio Marcial; Sanz, J. F. |
| 2003 | The role of dynamical polarization of the ligand-to-metal charge transfer excitations in the ab initio determination of effective exchange parameters | Gellé, Alain; Munzarová, Markéta L.; Lepetit, Marie-Bernadette; Illas i Riera, Francesc |
| 2003 | Adsorption energy and spin state of first-row transition metals adsorbed on MgO(100) | Markovits, A.; Paniagua, Juan Carlos; López, Núria (López Alonso); Minot, C.; Illas i Riera, Francesc |
| 2002 | Rigorous characterization of oxygen vacancies in ionic oxides | Mori-Sánchez, P.; Recio, J. M.; Silvi, B.; Sousa Romero, Carmen; Martín Pendás, A.; Luaña, Víctor; Illas i Riera, Francesc |
| 2002 | Adsoption-induced restructuring of gold nanochains | Bahn, S. R.; López, Núria (López Alonso); Norskov, J. K.; Jacobsen, K. W. |
| 2000 | Accurate prediction of large antiferromagnetic interactions in High-Tc HgBa2Can-1CunO2n+2+delta (n = 2,3) superconductor parent compounds | Muñoz Ramos, David; Illas i Riera, Francesc; Moreira, Ibério de Pinho Ribeiro |
| 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 |
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