Publications in year 2007

• A computational study of H ₂ dissociation on silver surfaces: The effect of oxygen in the added-row structure on Ag(110).; Mohammad, A.B; Lim, K.H.; Yudanov, I.V.; Neyman, K.M.; Rösch, N.; Phys. Chem. Chem. Phys. (2007), 9, pp.  1247-1254.
• A general procedure to evaluate many-body spin operator amplitudes from periodic calculations: application to cuprates; Moreira, I. de P.R.; Calzado, C.J.; Malrieu, J.-P.; Illas, F.; New Journal of Physics (2007), 9, pp.  369-369.
• A systematic density functional study of molecular oxygen adsorption and dissociation on the (001) surface of group IV, V and VI transition metal carbides; Viñes, F.; Sousa, C.; Illas, F.; Liu, P.; Rodriguez, J.A.; J. Phys. Chem. C (2007), 111, pp.  16982-16989.
• Ab initio study of the optical transitions on low-coordinated sites of an intermediate F center: the F_s + (OH) - center on MgO(100) surface; Markovits, A.; Minot, C.; Ménétrey, M.; Sousa, C.; Illas, F.; Solid State Ionics (2007), 178, pp.  173-178.
• Adsorption and reaction of methanol on supported palladium catalysts: Microscopic-level studies from ultrahigh vacuum to ambient pressure conditions.; Bäumer, M.; Libuda, J.; Neyman, K.M.; Rösch, N.; Rupprechter, G.; Freund, H.-J.; Phys. Chem. Chem. Phys. (2007), 9, pp.  3541-3558.
• Adsorption of gold on TiC(001): Au-C interactions and charge polarization; Rodriguez, J.A.; Viñes, F.; Illas, F.; Liu, P.; Takahashi, Y.; Nakamura, K.; Chem. Phys. Lett. (2007), 127, pp.  211102-211102.
• Adsorption properties and vibrational spectra of propyne adsorbed on Rh(111). Periodic DFT calculations, an excellent partner of experiments in surface science research ; Valcárcel,A.;Clotet, A.; Illas,F.; Ricart,J. M. ; Phys. Chem. Chem. Phys. (2007), 9, pp.  311-317.
• Density functional embedded cluster studies of Cu₄, Ag₄ and Au₄ species interacting with oxygen vacancies on the MgO(001) surface.; Neyman, K.M.; Inntam, C.; Moskaleva, L.V.; Rösch, N.; Chemistry: Eur. J. (2007), 13, pp.  277-286.
• Density Functional study of the adsorption of atomic oxygen on the (001) surface of early transition metal carbides. ; Viñes, F.; Sousa, C.; Illas, F.;Liu, P.; Rodriguez, J. A. ; J. Phys. Chem. (2007), 111, pp.  1307-1314.
• Dependence on charge transfer reorganisation energy on carrier localisation in organic molecular crystals ; S. T. Bromley, F. Illas, M. Mas-Torrent; Phys. Chem. Chem. Phys. (2007), 10, pp.  121.
• Determination of many-body spin operators from periodic calculations: General procedure and application to cuprates; I. de P. R. Moreira; C. J. Calzado; J. P. Malrieu; F. Illas; New Journal of Physics (2007), 9, pp.  369-394.
• Development of realistic models for Double Metal Cyanide catalyst active sites.; Wojdeł, J. C.; Bromley, S. T.; Illas, F.; Jansen J. C.; J. Mol. Model. (2007), 13(6-7), pp.  751-756.
• Energetics and structures of the initial stages of nucleation of (SiO₂)_N species: possible routes to highly symmetrical tetrahedral clusters ; Bromley,S. T.;Illas,F. ; Phys. Chem. Chem. Phys. (2007), 9, pp.  1078-1086.
• Exploring the molecular mechanisms of reactions at surfaces; J. R. B. Gomes; S. Gonzalez; D. Torres; F. Illas; Russian Journal of Physical Chemistry (2007), 1, pp.  292-306.
• First-principles LDA + U and GGA + U study of cerium oxides: Dependence on the effective U parameter; C. Loschen, J. Carrasco, K. M. Neyman, and F. Illas; Phys. Rev. B (2007), 75(3), pp.  035115.
• Low-Basicity Oxygen Atoms: A Key in the Search for Propylene Epoxidation Catalysts ; D. Torres, N. Lopez, F. Illas and R.M. Lambert; Angew. Chem. Int. Ed. (2007), 46, pp.  2055.
• Merging multiconfigurational wavefunctions and correlation functionals to predict magnetic coupling constants; Pérez-Jiménez, A.J.; Pérez-Jordí, J.M.; Moreira, I. de P.R.; Illas, F.; J. Comput. Chem. (2007), 28(16), pp.  2559-2568.
• Microscopic models of PdZn alloy catalysts: Structure and reactivity in methanol decomposition.; Neyman, K.M.; Lim, K.H.; Chen, Z.-X.; Moskaleva, L.V.; Bayer, A.; Reindl, A.; Borgmann, D.; Denecke, R.; Steinrück, H.-P.; Rösch, N.; Phys. Chem. Chem. Phys. (2007), 9, pp.  3470-3482.
• On the activation of molecular hydrogen by gold: A theoretical approximation to the nature of potential active sites; A. Corma; M. Borona; S. González; F. Illas; Chem. Comm. (2007), , pp.  3371-3373.
• On the mechanism of formation of metal nanowires by self-assembly; Viñes, F.; Illas, F.; Neyman, K.M.; Angew. Chem. Int. Ed. (2007), 46, pp.  7094-7097.
• On the promoting role of Ag in selective hydrogenation reactions over Pd-Ag bimetallic catalysts: A theoretical study.; González, S.; Neyman, K.M.; Shaikhutdinov, S.; Freund, H.-J.; Illas, F.; J. Phys. Chem. C (2007), 111, pp.  6852-6856.
• Requirements for the generalization of the ab initio two-state model for external electric field induced electron transfer at electrodes; A. Migani; F. Illas; J. Electroanal. Chem. (2007), 607, pp.  25-36.
• Restricted Ensemble-Referenced Kohn-Sham versus Broken Symmetry Approaches in Density Functional Theory: Magnetic Coupling in Cu Binuclear Complexes.; Moreira, I.P.R.; Costa, R.; Filatov, M.; Illas, F. ; J. Chem. Theory & Comput. (2007), 3, pp.  764-774.
• Similarities and differences on the molecular mechanism of CO oxidation on Rh(111) and bimetallic RhCu(111) surfaces; González, S.; Sousa, C.; Illas, F.; Phys. Chem. Chem. Phys. (2007), 92, pp.  2877-2885.
• Theoretical study of NO dissociation on stepped Rh(221) and RhCu(221) surfaces; S. González; D. Loffreda; P. Sautet; F. Illas; J. Phys. Chem. C (2007), 111, pp.  11376-11383.
• Ultralow-Density Nanocage-Based Metal-Oxide Polymorphs; Javier Carrasco, Francesc Illas, Stefan T. Bromley; Phys. Rev. Lett. (2007), 99, pp.  235502.
• Understanding ceria nanoparticles from first-principles calculations.; Loschen, C.; Bromley, S.T.; Neyman, K.M.; Illas, F.; J. Phys. Chem. C (2007), 111, pp.  10142-10145.