ALBERTO OTERO DE LA ROZA-rekin lankidetzan egindako argitalpenak (22)

2024

  1. Metastability and polymorphism in dihydroxybenzenes - implications for thermal energy storage

    Energy Advances, Vol. 3, Núm. 2, pp. 413-418

2019

  1. Pressure-induced spin transition and site-selective metallization in CoCl 2

    Scientific Reports, Vol. 9, Núm. 1

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

2016

  1. Thermodynamics of solids under pressure

    An Introduction to High-Pressure Science and Technology (CRC Press), pp. 3-50

2014

  1. Critic2: A program for real-space analysis of quantum chemical interactions in solids

    Computer Physics Communications, Vol. 185, Núm. 3, pp. 1007-1018

  2. Unraveling interactions in molecular crystals using dispersion corrected density functional theory: The case of the epoxydihydroarsanthrene molecules

    Journal of Chemical Theory and Computation, Vol. 10, Núm. 11, pp. 5010-5019

2011

  1. A fast and accurate algorithm for QTAIM integration in solids

    Journal of Computational Chemistry, Vol. 32, Núm. 2, pp. 291-305

  2. Density functional calculation for the first and second harmonic generation of the chalcopyrite Ga2AsSb

    Computational Materials Science, Vol. 50, Núm. 3, pp. 886-892

  3. Equations of state and thermodynamics of solids using empirical corrections in the quasiharmonic approximation

    Physical Review B - Condensed Matter and Materials Physics, Vol. 84, Núm. 18

  4. Equations of state in solids: Fitting theoretical data, possibly including noise and jumps

    Computational and Theoretical Chemistry, Vol. 975, Núm. 1-3, pp. 111-115

  5. Gibbs2: A new version of the quasi-harmonic model code. I. Robust treatment of the static data

    Computer Physics Communications, Vol. 182, Núm. 8, pp. 1708-1720

  6. Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation

    Computer Physics Communications, Vol. 182, Núm. 10, pp. 2232-2248

  7. Supramolecular architectures based on As(lone pair)⋯π(aryl) interactions

    Chemical Communications, Vol. 47, Núm. 27, pp. 7608-7610

  8. Topological partition of the elastic constants of crystals

    Journal of Physical Chemistry A, Vol. 115, Núm. 45, pp. 12953-12961

  9. Treatment of first-principles data for predictive quasiharmonic thermodynamics of solids: The case of MgO

    Physical Review B - Condensed Matter and Materials Physics, Vol. 84, Núm. 2

2010

  1. Ab-initio study of the structural, linear and nonlinear optical properties of CdAl2Se4 defect-chalcopyrite

    Journal of Solid State Chemistry, Vol. 183, Núm. 1, pp. 46-51

  2. Elastic properties and bonding of the AgGaSe2 chalcopyrite

    Physica B: Condensed Matter, Vol. 405, Núm. 17, pp. 3658-3664

  3. Structural and thermodynamic properties of SbAsGa2 and SbPGa2 chalcopyrites

    Computational Materials Science, Vol. 47, Núm. 3, pp. 655-659

  4. Topological characterization of the electron density Laplacian in crystals. the case of the group IV elements

    Journal of Chemical Theory and Computation, Vol. 6, Núm. 12, pp. 3761-3779

2009

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

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