Publicaciones en las que colabora con Lorenzo Pueyo Casaus (26)

2002

  1. Hirshfeld surfaces as approximations to interatomic surfaces

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

2001

  1. Practical embedding for ionic materials: Crystal-adapted pseudopotentials for the MgO crystal

    Physical Review B - Condensed Matter and Materials Physics, Vol. 64, Núm. 10

1999

  1. Ionic properties of perovskites derived from topological analysis of their wave function

    Journal of Physics Condensed Matter, Vol. 11, Núm. 33, pp. 6329-6336

1995

  1. Static simulations of Cu+ centers in alkali halides

    Radiation Effects and Defects in Solids, Vol. 134, Núm. 1-4, pp. 47-50

  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. Local geometries and stabilities of Cu+ centers in alkali halides

    Physical Review B, Vol. 49, Núm. 1, pp. 69-75

1993

  1. Local geometry and resonant vibrations of Cu+:NaF. Results of ab initio perturbed ion, cluster-in-the-lattice calculations involving clusters of 179 ions

    The Journal of Chemical Physics, Vol. 99, Núm. 10, pp. 7970-7982

  2. Stability of transition-metal impurities in ionic fluorides from approximate hartree-fock cluster calculations

    Journal of Solid State Chemistry, Vol. 102, Núm. 1, pp. 226-235

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

  2. Perturbed-Ion Atomic-Like Orbitals for Ions in Cubic Fluoroperovskites

    Radiation Effects and Defects in Solids, Vol. 119-121, Núm. 1, pp. 439-440

  3. Simulation of Transition Metal Ions in Ionic Crystals

    Radiation Effects and Defects in Solids, Vol. 119-121, Núm. 1, pp. 287-299

  4. The Theory of Electronic Separability and the Properties of Impurities and Defects in Ionic Crystals

    Radiation Effects and Defects in Solids, Vol. 119-121, Núm. 1, pp. 443-444

1990

  1. Quantum-mechanical description of ions in crystals: Electronic structure of magnesium oxide

    Physical Review B, Vol. 42, Núm. 3, pp. 1791-1801

  2. Simulation of ionic crystals: The ab initio perturbed-ion method and application to alkali hydrides and halides

    Physical Review B, Vol. 41, Núm. 6, pp. 3800-3814

  3. Theoretical calculation of bulk properties of ionic crystals from the cluster approach: Application to NaF

    Journal of Solid State Chemistry, Vol. 89, Núm. 1, pp. 39-59

1989

  1. Effects of a quantum-mechanical lattice on the electronic structure and d-d spectrum of the (MnF6)4- cluster in Mn 2+:KZnF3

    The Journal of Chemical Physics, Vol. 90, Núm. 11, pp. 6409-6421

  2. Ionic crystals and electrostatics: The cluster model versus the standard model

    Journal of Chemical Education, Vol. 66, Núm. 4, pp. 307-310

  3. Simulation of ionic transition-metal crystals: The cluster model and the cluster-lattice interaction in the light of the theory of electronic separability

    Physical Review B, Vol. 39, Núm. 15, pp. 11093-11112

1988

  1. Electronic structure of closed-shell hexafluorides

    Journal of Molecular Structure: THEOCHEM, Vol. 166, Núm. C, pp. 235-240