Publicaciones en las que colabora con Frances Illas Riera (20)

2000

  1. Ab initio calculations of 29 Si solid state NMR chemical shifts of silane and silanol groups in silica

    Chemical Physics Letters, Vol. 326, Núm. 5-6, pp. 523-529

1999

  1. 29Si solid state NMR of hydroxyl groups in silica from first principle calculations

    Materials Science and Engineering B: Solid-State Materials for Advanced Technology, Vol. 68, Núm. 1, pp. 16-21

1997

  1. Novel mechanisms for core level shifts in organic compounds

    Journal of Electron Spectroscopy and Related Phenomena, Vol. 83, Núm. 2-3, pp. 151-158

  2. The importance of 2s bonding contributions for the core level binding energies in organic compounds

    Chemical Physics Letters, Vol. 272, Núm. 3-4, pp. 168-172

  3. The interpretation of X-ray photoelectron spectra of pyrolized S-containing carbonaceous materials

    Fuel, Vol. 76, Núm. 14-15, pp. 1347-1352

1996

  1. Consequences of chemical bonding on the adiabaticity of gas - Surface reactions

    Journal of Molecular Structure: THEOCHEM, Vol. 371, Núm. 1-3 SPEC. ISS., pp. 257-267

  2. Origin of magnetic coupling i

    Physical Review B - Condensed Matter and Materials Physics, Vol. 53, Núm. 2, pp. 945-951

  3. Origin of the large N 1s binding energy in X-ray photoelectron spectra of calcined carbonaceous materials

    Journal of the American Chemical Society, Vol. 118, Núm. 34, pp. 8071-8076

1994

  1. An ab initio cluster model study of the magnetic coupling in KNiF 3

    The Journal of Chemical Physics, Vol. 100, Núm. 11, pp. 8257-8264

  2. Character of the electronic ground state and of charge‐transfer excited states in ionic solids: An ab initio cluster model approach

    International Journal of Quantum Chemistry, Vol. 52, Núm. 2, pp. 281-293

  3. Erratum: Towards an ab initio description of magnetism in ionic solids (Physical Review Letters (1994) 72, 16, (2669))

    Physical Review Letters

  4. Ground and excited states of KNiF3: An ab initio cluster-model approach

    Physical Review B, Vol. 50, Núm. 6, pp. 3789-3798

  5. Pressure dependence of magnetic coupling in ionic solids from ab initio cluster model calculations

    The Journal of Chemical Physics, Vol. 101, Núm. 9, pp. 7683-7685

1993

  1. Evidence for two different bonding mechanisms of Al on Si(111)

    Physical Review B, Vol. 47, Núm. 4, pp. 2417-2419

  2. Madelung fields from optimized point charges for ab initio cluster model calculations on ionic systems

    Journal of Computational Chemistry, Vol. 14, Núm. 6, pp. 680-684

  3. The ionicity of halogens chemisorbed on mercury revisited

    Journal of Electroanalytical Chemistry, Vol. 359, Núm. 1-2, pp. 105-113

  4. Towards an ab initio description of magnetism in ionic solids

    Physical Review Letters, Vol. 71, Núm. 21, pp. 3549-3552

1992

  1. BONDING OF METALS TO SI(111) - A STUDY OF CHEMISORPTION

    CLUSTER MODELS FOR SURFACE AND BULK PHENOMENA

  2. The nature of the bonding of atomic Al to Si(111): is there a specific site-bond relationship?

    Surface Science, Vol. 275, Núm. 3, pp. 459-472

1991

  1. Differential correlation effects in chemisorption cluster model calculations: an FCI study

    Chemical Physics Letters, Vol. 180, Núm. 6, pp. 578-582