Lorenzo Pueyo Casaus-rekin lankidetzan egindako argitalpenak (38)

2004

  1. Reduced-size representations of high-quality atomic densities. The hybrid Gaussian-exponential case

    Theoretical Chemistry Accounts, Vol. 112, Núm. 3, pp. 113-123

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

  2. Theoretical explanation of the uniform compressibility behavior observed in oxide spinels

    Physical Review B - Condensed Matter and Materials Physics, Vol. 63, Núm. 18, pp. 1841011-1841017

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. Derivation of electron-gas interatomic potentials from quantum-mechanical descriptions of ions in crystals

    Physical Review B, Vol. 51, Núm. 5, pp. 2703-2714

  2. Effects of a quantum crystal potential on the derivation of electron gas interionic energies

    Radiation Effects and Defects in Solids, Vol. 134, Núm. 1-4, pp. 197-200

  3. Static simulations of Cu+ centers in alkali halides

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

  4. 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. Stability Diagrams of 3D Transition Ions in Ionic Crystals

    Radiation Effects and Defects in Solids, Vol. 119-121, Núm. 1, pp. 441-442

  5. 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

  6. Theoretical D-D Spectrum of Cr3+:MgO

    Radiation Effects and Defects in Solids, Vol. 119-121, Núm. 1, pp. 437-438

  7. Theoretical computation of the gyromagnetic factor for the Cr3+ and V2+ ions in KMgF3.

    Radiation Effects and Defects in Solids, Vol. 119-121, Núm. 2, pp. 725-726