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Publications in year 2005

  • A systematic density functional Theory study of the electronic structure of bulk and (001) surface of transition metal carbides; F. Viñes, C. Sousa, P. Liu, J.A. Rodriguez and F. Illas,; J. Chem. Phys. (2005), 122(1-11), pp.  174709.
  • Adsorption of carbon on Pd clusters of nanometer size. A first-principles theoretical study.; Neyman, K.M.; Inntam, C.; Gordienko, A.B.; Yudanov, I.V.; Rösch, N.; J. Chem. Phys. (2005), 122, pp.  174705 (1-9).
  • Chemisorption of atomic chlorine on metal surfaces and the interpretation of the induced work function changes; A. Migani, C. Sousa and F. Illas; Surf. Sci. (2005), 574, pp.  297?305.
  • CO adsorption on monometallic Pd, Rh, Cu and bimetallic PdCu and RhCumonolayers supported on Ru (0001); S. Gonzalez and F. Illas; Surf. Sci. (2005), 598, pp.  144-155.
  • Coherent tunnelling in Cu2+- and Ag2+-doped MgO and CaO: Cu2+ explored through ab initio calculations; García-Fernández, P.; Sousa, C.; Aramburu, J. A.; Barriuso, M. T.; Moreno, M.; Phys. Rev. B (2005), 72, pp.  155107.
  • Columnar-to-Disk Structural Transition in Nanoscale (SiO2)N Clusters; S. T. Bromley, E. Flikkema; Phys. Rev. Lett. (2005), 95, pp.  185505.
  • Electric field induced electron transfer at the adsorbate-surface interface. Effect of the type of metal surface; A. Migani, C. Sousa, F. Sanz and F. Illas,; Phys. Chem. Chem. Phys. (2005), 7, pp.  3353-3358.
  • Electronic Structure Properties of Dibenzofurane and Dibenzothiophene derivatives: Implications in Asphaltene Formation; I. García-Cruz, J. M. Martínez-Magadán, R. Salcedo, and F. Illas; Energy & Fuels (2005), 19, pp.  998-1002.
  • First principles simulations of F centers in cubic SrTiO3; J. Carrasco, F. Illas, N. Lopez, E.A. Kotomin, Yu. F. Zhukovskii, S. Piskunov, J. Maier and K. Hermansson; Phys. Stat. Sol. C (2005), 2, pp.  153-158.
  • First principles study of optical transitions of F-centres in bulk and (0001) surface of a-Al2O3; J. Carrasco, N. Lopez, C. Sousa and F. Illas,; Phys. Rev. B (2005), 72(1-9), pp.  54109.
  • From cluster calculations to molecular materials: a mixed pseudopotential approach to modeling mixed-valence systems; J. C. Wojdeł and S. T. Bromley; J. Mol. Model. (2005), 11(4-5), pp.  288-292.
  • Fusing Data Streams in Continuous Audio-Visual Speech Recognition; Leon J.M. Rothkrantz, Jacek C. Wojdeł and Pascal Wiggers; Lecture Notes in Computer Science: Text, Speech and Dialogue (2005), 3658, pp.  33-44.
  • Interaction of SiO2 with Single-Walled Carbon Nanotubes(2005), 109(4), 1387-1391.; J. C. Wojdeł and S. T. Bromley; J. Phys. Chem. B (2005), 109(4), pp.  1387-1391.
  • Magnetostructural Correlations in Binuclear Copper(II) Compounds Bridgeda Ferrocenecarboxylato(-1) and an Hydroxo- or Methoxo- Ligands: Tuning the Sign of Superexchange in Heterobridged Complexes; C. López, R. Costa, F. Illas, C. de Graaf, M. M. Turnbull, C. P. Landee, E. Espinosa, I. Mata, and E. Molins; Dalton Transactions (2005), 13, pp.  2322-2330.
  • Magnitude of interplane effective parameters in multilayered high-Tc cuprate superconductors; D. Muñoz, I. de P.R. Moreira and F. Illas; Phys. Rev. B (2005), 71(1-4), pp.  172505.
  • Molecular Hydrogen Confined within Nanoporous Framework Materials: Comparison of Density Functional and Classical Force-Field Descriptions; A. W. C. van den Berg, S. T. Bromley, J. C. Wojdeł, J. C. Jansen; Phys. Rev. B (2005), 72(15), pp.  155428.
  • Novel Structures and Energy Spectra of Hydroxylated (SiO2)8-based clusters: Searching for the Magic (SiO2)8O2H3- Cluster; S. T. Bromley, E. Flikkema; J. Chem. Phys. (2005), 122, pp.  114303.
  • On the convergence of isolated neutral oxygen vacancy and divacancy properties in metal oxides using supercell models; J. Carrasco, N. Lopez and F. Illas,; J. Chem. Phys. (2005), 122(1-14), pp.  224705.
  • Single d-metal atoms on Fs and Fs+ defects of MgO(001): A theoretical study across the periodic table.; Neyman, K.M.; Inntam, C.; Matveev, A.V.; Nasluzov, V.A.; Rösch, N.; J. Am. Chem. Soc. (2005), 127, pp.  11652-11660.
  • The effect of steps on the decomposition of CH3O at PdZn alloy surfaces.; Chen, Z.-X.; Lim, K.H.; Neyman, K.M.; Rösch, N.; J. Phys. Chem. B (2005), 109, pp.  4568-4574.
  • The interaction of CO2 with sodium-promoted W(011); F. Viñes, A. Borodin, O. Höfft, V. Kempter, F. Illas; Phys. Chem. Chem. Phys. (2005), 7, pp.  3866-3873.
  • The interaction of oxygen with ZrC(001) and VC(001): Photoemission and first-principles studies; J.A. Rodriguez, P. Liu, J. Gomes, K. Nakamura, F. Viñes, C. Sousa and F. Illas,; Phys. Rev. B (2005), 72(1-11), pp.  75427.
  • Theoretical aspects of heterogeneous catalysis: Application of density functional methods.; Neyman, K.M.; Illas, F.; Catal. Today (2005), 105, pp.  2-16.
  • Theoretical study of CO and NO chemisorption on RhCu(111) surfaces; S. González, C. Sousa and F. Illas; J. Phys. Chem. B (2005), 109, pp.  4654-4661.
  • Theoretical study of nickel porphyrinate derivatives related to catalysts dopant in the oil industry; I. García-Cruz, J. M. Martínez-Magadán, F. Alvarez, R. Salcedo and F. Illas; J. Mol. Catal. A (2005), 228, pp.  195-202.
  • Why copper is intrinsically more selective than silver in alkene epoxidation: ethylene oxidation on Cu(111) versus Ag(111); D. Torres, N. Lopez, F. Illas and R. M. Lambert; J. Am. Chem. Soc. (2005), 127, pp.  10774-10775.
 
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