Publicaciones en las que colabora con EVELIO FRANCISCO MIGUELEZ (18)

2004

  1. GIBBS: Isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model

    Computer Physics Communications, Vol. 158, Núm. 1, pp. 57-72

2002

  1. Hirshfeld surfaces as approximations to interatomic surfaces

    Journal of Chemical Physics, Vol. 117, Núm. 3, pp. 1017-1023

1999

  1. Strategies for determining and using ab initio interionic potentials

    Radiation Effects and Defects in Solids, Vol. 151, Núm. 1, pp. 223-228

1997

  1. Universal-binding-energy relations across the rock-salt-cesium chloride phase transition in alkali halides

    Physical Review B - Condensed Matter and Materials Physics, Vol. 56, Núm. 6, pp. 3010-3015

1995

  1. Energetics of the RbF + CaF2 ↠ RbCaF3 solid state reaction: A first-principles study

    Radiation Effects and Defects in Solids, Vol. 134, Núm. 1-4, pp. 193-196

  2. Theoretical study of the coordination of the cr3+ ion in α-Al2O3

    Radiation Effects and Defects in Solids, Vol. 134, Núm. 1-4, pp. 123-126

1994

  1. Pressure-induced B1-B2 phase transition in alkali halides: General aspects from first-principles calculations

    Physical Review B, Vol. 49, Núm. 5, pp. 3066-3074

1993

  1. Low- and high-pressure ab initio equations of state for the alkali chlorides

    Physical Review B, Vol. 48, Núm. 9, pp. 5891-5901

  2. Quantum mechanical cluster calculations of ionic materials: the ab initio perturbed ion (version 7) program

    Computer Physics Communications, Vol. 77, Núm. 1, pp. 107-134

1992

  1. Electronic structure and electronic excitations of solid neon from an ab initio atom-in-the-lattice approach

    Journal of Physical Chemistry, Vol. 96, Núm. 5, pp. 2301-2307

1991

  1. Local wave functions for multinegative ions in solids

    Radiation Effects and Defects in Solids, Vol. 119-121, Núm. 2, pp. 727-728

1988

  1. The coulombic lattice potential of ionic compounds: The cubic perovskites

    Journal of Chemical Education, Vol. 65, Núm. 1, pp. 6-9

1987

  1. 3D-4S AND 3D-4P ELECTRONIC-TRANSITIONS IN M-2+-NAF AND M-2+-KMGF3 (M = V, CR, AND MN) - RESULTS OF A CLUSTER-MODEL CALCULATION

    JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, Vol. 84, Núm. 6, pp. 855-861

  2. A NEW MODEL FOR THE CLUSTER-LATTICE INTERACTION IN CLUSTER-TYPE CALCULATIONS OF TRANSITION-METAL IONS IN CRYSTALS

    JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, Vol. 84, Núm. 6, pp. 863-869

  3. Core projection effects in near-ab-initio valence calculations. II. Ground state geometry of octahedral chromium (I, II, III, and IV) hexafluorides

    Journal of Solid State Chemistry, Vol. 66, Núm. 2, pp. 263-282

  4. ELECTRONIC DEFORMATION DENSITY MAPS FOR MANGANESE AND CHROMIUM HEXAFLUORIDE IONS

    JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, Vol. 84, Núm. 6, pp. 871-874

  5. ON THE RML DEPENDENCE OF THE COVALENCY IN OCTAHEDRAL HEXAFLUORIDES OF TRANSITION-METAL IONS

    CRYSTAL LATTICE DEFECTS AND AMORPHOUS MATERIALS, Vol. 15, Núm. 1-4, pp. 53-58

  6. THEORETICAL D-D SPECTRUM AND SPECTRAL PARAMETERS OF CRZ+(Z=1-4), MN-2+, AND V-2+ IN FLUORIDE LATTICES

    CRYSTAL LATTICE DEFECTS AND AMORPHOUS MATERIALS, Vol. 15, Núm. 1-4, pp. 45-51