Publicacions en col·laboració amb investigadors/es de Instituto de Ciencia de Materiales de Barcelona (27)

2023

  1. Modular implementation of the linear- and cubic-scaling orbital minimization methods in electronic structure codes using atomic orbitals

    Royal Society Open Science, Vol. 10, Núm. 4

2020

  1. Siesta: Recent developments and applications

    The Journal of chemical physics, Vol. 152, Núm. 20, pp. 204108

  2. The CECAM electronic structure library and the modular software development paradigm

    The Journal of chemical physics, Vol. 153, Núm. 2, pp. 024117

2013

  1. One-dimensional half-metallic interfaces of two-dimensional honeycomb insulators

    Physical Review B - Condensed Matter and Materials Physics, Vol. 88, Núm. 16

2012

  1. Electrochemical ferroelectric switching: Origin of polarization reversal in ultrathin films

    Physical Review B - Condensed Matter and Materials Physics, Vol. 85, Núm. 2

2009

  1. Heating electrons with ion irradiation: A first-principles approach

    Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, Vol. 267, Núm. 4, pp. 590-593

2008

  1. The SIESTA method; Developments and applicability

    Journal of Physics Condensed Matter, Vol. 20, Núm. 6

2007

  1. Electronic stopping power in LiF from first principles

    Physical Review Letters, Vol. 99, Núm. 23

  2. Ferrodistortive instability at the (001) surface of half-metallic manganites

    Physical Review Letters, Vol. 99, Núm. 22

  3. Transformation of spin information into large electrical signals using carbon nanotubes

    Nature, Vol. 445, Núm. 7126, pp. 410-413

2006

  1. Density functionals and half-metallicity in la 2/3Sr 1/3MnO 3

    Physica Status Solidi (A) Applications and Materials Science

2005

  1. How the nature of the chemical bond governs resistance to amorphization by radiation damage

    Physical Review B - Condensed Matter and Materials Physics, Vol. 71, Núm. 18

2003

  1. Electrons in dry DNA from density functional calculations

    Molecular Physics, Vol. 101, Núm. 11, pp. 1587-1594

2002

  1. Systematic generation of finite-range atomic basis sets for linear-scaling calculations

    Physical Review B - Condensed Matter and Materials Physics, Vol. 66, Núm. 20, pp. 2051011-2051014

  2. Systematic generation of finite-range atomic basis sets for linear-scaling calculations

    Physical Review B - Condensed Matter and Materials Physics, Vol. 66, Núm. 20, pp. 1-4

  3. The SIESTA method for ab initio order-N materials simulation

    Journal of Physics Condensed Matter, Vol. 14, Núm. 11, pp. 2745-2779

2001

  1. Hybrid DNA-gold nanostructured materials: An ab initio approach

    Nanotechnology

  2. Interplay between theory and experiment in solid state inorganic chemistry

    Journal of Materials Chemistry, Vol. 11, Núm. 1, pp. 1-10

  3. Linear scaling DFT calculations with numerical atomic orbitals

    Materials Research Society Symposium - Proceedings

  4. Linear scaling DFT calculations with numerical atomic orbitals

    Materials Research Society Symposium - Proceedings, Vol. 677, pp. AA9.6.1-AA9.6.12