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Publications in year 2004

  • A DFT Study of Co, Rh and Ir Atoms Deposited on thea-Al2O3 (0001) Surface; N. Cruz Hernández, A. Márquez, J. F. Sanz, J. R. B. Gomes and F. Illas; J. Phys. Chem. B (2004), 108, pp.  15671-15678.
  • Ab Initio Theory of Magnetic Interactions at Surfaces; C. Sousa, C. de Graaf, N. Lopez, N. M. Harrison and F. Illas, Matter,; J. Phys. Condens. (2004), 16, pp.  S2557-S2574.
  • Adsorption of d-metal atoms on the regular MgO(001) surface: Density functional study of cluster models embedded in elastic polarizable environment.; K.M. Neyman, C. Inntam, V.A. Nasluzov, R. Kosarev, N. Rösch.; Appl. Phys. A (2004), 78, pp.  823-828.
  • Bonding of NH3, CO and NO to NiO and Ni-doped MgO: a problem for DFT; G. Pacchioni, C. Di Valentin, D. Dominguez-Ariza, F. Illas, T. Bredow, T. Klüner, V. Staemmler, Matter,; J. Phys. Condens. (2004), 16, pp.  S2497-S2507.
  • CH3O decomposition on PdZn(111), Pd(111), and Cu(111). A theoretical study.; Z.-X. Chen, K.M. Neyman, K.H. Lim, N. Rösch.; Langmuir (2004), 20, pp.  8068-8077.
  • Combining molecular dynamics and ab initio quantum-chemistry to describe electron transfer reactions in electrochemical environments; D. Domínguez-Ariza, C. Hartnig, C. Sousa and F. Illas; J. Chem. Phys. (2004), 121, pp.  1066-1073.
  • Comparative theoretical study of the structure and bonding of propyne on the Pt(111) and Pd(111) surfaces; A. Valcárcel, A. Clotet, J. M. Ricart and F. Illas; Chem. Phys. (2004), 309, pp.  33-39.
  • Computational study of model Pd-Zn nanoclusters and their adsorption complexes with CO molecules.; K.M. Neyman, R. Sahnoun, C. Inntam, S. Hengrasmee, N. Rösch.; J. Phys. Chem. B (2004), 108, pp.  5424-5430.
  • Density functional study of methoxide decomposition on PdZn(100).; Z.-X. Chen, K.H. Lim, K.M. Neyman, N. Rösch.; Phys. Chem. Chem. Phys. (2004), 6, pp.  4499-4504.
  • Density functional study of Pd nanoparticles with subsurface impurities of light element atoms.; I.V. Yudanov, K.M. Neyman, N. Rösch.; Phys. Chem. Chem. Phys. (2004), 6, pp.  116-123.
  • Density functional theory calculations of structure and properties of hexacyanocobaltates/hexacyanoferrates using planewaves and ultrasoft pseudopotentials; J. C. Wojdeł and S. T. Bromley; Adv. Sci. Tech. (2004), 42, pp.  119-127.
  • Density functional theory with alternative spin densities: Application to magnetic systems with localized spins; A.J. Pérez-Jiménez, J.M. Pérez-Jordí and F. Illas; J. Chem. Phys. (2004), 120, pp.  18-25.
  • Discrepancy between common local aromaticity measures in a series of carbazole derivatives; J. Poater, I. García-Cruz, F. Illas and M. Solà; Phys. Chem. Chem. Phys. (2004), 6, pp.  314-318.
  • Efficient calculation of the structural and electronic properties of mixed valence materials: application to Prussian Blue analogues; J. C. Wojdeł and S. T. Bromley; Chem. Phys. Lett. (2004), 397(1-3), pp.  145-159.
  • Electric field effects in the chemisorption of CO on bimetallic RhCu surface models; S. González, C. Sousa and F. Illas; Surf. Sci. (2004), 548, pp.  209-219.
  • Electronic structure and screening dynamics of ethene on single domain Si(001) from resonant inelastic X-ray scattering.; A. Föhlisch, F. Hennies, W. Wurth, N. Witkowski, M. Nagasono, M.N. Piancastelli, L.V. Moskaleva, K.M. Neyman, N. Rösch.; Phys. Rev. B (2004), 69, pp.  153408,1-4.
  • Extent and Limitations of Density Functional Theory in describing Magnetic Systems; F. Illas, I. de P. R. Moreira, J.M. Bofill and M. Filatov,; Phys. Rev. B (2004), 70(1-4), pp.  132414.
  • First principle analysis of the stability and diffusion of oxygen vacancies in metal oxides; J. Carrasco, N. Lopez and F. Illas; Phys. Rev. Lett. (2004), 93(22), pp.  225502 (1-4).
  • Molecular-dynamics analysis of the diffusion of molecular hydrogen in all-silica sodalite; A. W. C. van den Berg, S. T. Bromley, E. Flikkema, J. C. Wojdeł, Th. Maschmeyer and J. C. Jansen; J. Chem. Phys. (2004), 120(21), pp.  10285-10289.
  • On the geometric structure of the (0001) hematite surface; F. Alvarez-Ramírez, J.M. Martínez-Magadán, J. R. B. Gomes, F. Illas; Surf. Sci. (2004), 558, pp.  41730.
  • Onde param os electroes?; J. R. B, Gomes, B. Silvi, F. Illas; Boletim da sociedade Portuguesa de Quìmica (2004), 94, pp.  41-48.
  • Optical properties of Cu nano-clusters supported on MgO(100); A. Del Vitto, C. Sousa, F. Illas, G. Pacchioni; J. Chem. Phys. (2004), 121, pp.  7457-7466.
  • Performance of thet-dependent functionals in predicting the magnetic coupling of ionic antiferromagnetic insulators; I. Ciofini, F. Illas and C. Adamo; J. Chem. Phys. (2004), 120, pp.  3811-3816.
  • Putting error bars on the ab initio theoretical estimates of the magnetic coupling constants: the parent compounds of superconducting cuprates as a case study; D. Muñoz, C. de Graaf and F. Illas; J. Comput. Chem. (2004), 25, pp.  1234-1241.
  • Structural and spectroelectrochemical study of carbonate and bicarbonate adsorbed on Pt(111) and Pd/Pt(111) electrodes; A. Berná, A. Rodes, J. M. Feliu, F. Illas, A. Gil, A. Clotet and J. M. Ricart; J. Phys. Chem. B (2004), 108, pp.  17928-17939.
  • The electronic and magnetic structure of LaMnO3 from hybrid periodic density functional theory; D. Muñoz, N. M. Harrison and F. Illas; Phys. Rev. B (2004), 69(1-9), pp.  85115.
  • Theoretical interpretation of the IR spectrum of propyne Cu(111); A. Clotet, A.Valcarcel, J.M. Ricart and F. Illas; J. Phys. Chem. B (2004), 108, pp.  18297-18305.
  • Theoretical Modeling of Photon and Electron Stimulated Na and K Desorption from SiO2; D. Dominguez-Ariza, N. Lopez, F. Illas, G. Pacchioni and T. Madey,; Phys. Rev. B (2004), 69(1-7), pp.  75405.
  • Theoretical Prediction of Benzyne-like Species in Pyrene Diradicals; I. García-Cruz, J. M. Martínez-Magadán, J.M. Bofill and F. Illas; J. Phys. Chem. A (2004), 108, pp.  5111-5116.
  • Theoretical study of bulk and surface oxygen and aluminium vacancies in corundum; J. Carrasco, J.R.B. Gomes and F. Illas,; Phys. Rev. B (2004), 69(1-13), pp.  64116.
  • Theoretical study of segregation of Zn and Pd in Pd-Zn alloys.; Z.-X. Chen, K.M. Neyman, N. Rösch.; Surf. Sci. (2004), 548, pp.  291-300.
  • Transition metal clusters and supported species with metal-carbon bonds from first-principles quantum chemistry.; K.M. Neyman, G.N. Vayssilov, N. Rösch.; J. Organomet. Chem. (2004), 689, pp.  4384-4394.
  • When Langmuir is too simple: H2 dissociation on Pd(111) at high coverage; N. Lopez, Z. Lodziana, F. Illas and M. Salmeron; Phys. Rev. Lett. (2004), 93(1-4), pp.  146103.
 
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