Publicaciones en las que colabora con ANGEL MARTIN PENDAS (40)

2018

  1. Quantitative Electron Delocalization in Solids from Maximally Localized Wannier Functions

    Journal of Chemical Theory and Computation, Vol. 14, Núm. 9, pp. 4699-4710

2013

  1. Chemical interactions and spin structure in (O2)4: Implications for the ε-O2 phase

    Journal of Chemical Theory and Computation, Vol. 9, Núm. 5, pp. 2179-2188

2009

  1. Bases for understanding polymerization under pressure: The practical case of CO2

    Journal of Physical Chemistry B, Vol. 113, Núm. 4, pp. 1068-1073

  2. Computation of local and global properties of the electron localization function topology in crystals

    Journal of Chemical Theory and Computation, Vol. 5, Núm. 1, pp. 164-173

  3. Critic: a new program for the topological analysis of solid-state electron densities

    Computer Physics Communications, Vol. 180, Núm. 1, pp. 157-166

  4. Universal compressibility behaviour of ions in ionic crystals

    High Pressure Research

2008

  1. How electron localization function quantifies and pictures chemical changes in a solid: The B3 → B1 pressure induced phase transition in BeO

    Journal of Physical Chemistry B, Vol. 112, Núm. 32, pp. 9787-9794

  2. Useful applications of the electron localization function in high-pressure crystal chemistry

    Journal of Physics and Chemistry of Solids, Vol. 69, Núm. 9, pp. 2204-2207

2004

  1. Bonding and compressibility in molecular and polymeric phases of solid CO2

    Journal of Physics Condensed Matter

2002

  1. First-principles study of the rocksalt-cesium chloride relative phase stability in alkali halides

    Physical Review B - Condensed Matter and Materials Physics, Vol. 66, Núm. 14, pp. 1-8

  2. First-principles study of the rocksalt-cesium chloride relative phase stability in alkali halides

    Physical Review B - Condensed Matter and Materials Physics, Vol. 66, Núm. 14, pp. 1441121-1441128

  3. Microscopic study of the rock salt-caesium chloride phase stability in alkali halides

    High Pressure Research, Vol. 22, Núm. 2, pp. 443-446

  4. Rigorous characterization of oxygen vacancies in ionic oxides

    Physical Review B - Condensed Matter and Materials Physics, Vol. 66, Núm. 7, pp. 751031-751036

2001

  1. Microscopic analysis of the compressibility in the spinel phase of Si3N4

    Europhysics Letters, Vol. 54, Núm. 6, pp. 760-766

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

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

  3. Quantum-mechanical analysis of the equation of state of anatase (formula presented)

    Physical Review B - Condensed Matter and Materials Physics, Vol. 64, Núm. 18

  4. Quantum-mechanical analysis of the equation of state of anatase TiO2

    Physical Review B - Condensed Matter and Materials Physics, Vol. 64, Núm. 18, pp. 1841131-1841139

  5. 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

2000

  1. First Principles Study of Polyatomic Clusters of AlN, GaN, and InN. 2. Chemical Bonding

    Journal of Physical Chemistry B, Vol. 104, Núm. 18, pp. 4368-4374

  2. Local compressibilities in crystals

    Physical Review B - Condensed Matter and Materials Physics, Vol. 62, Núm. 21, pp. 13970-13978