Publications by the researcher in collaboration with José María Soler Torroja (45)

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. Optimal finite-range atomic basis sets for liquid water and ice

    Journal of Physics Condensed Matter, Vol. 25, Núm. 43

  2. Room temperature compressibility and diffusivity of liquid water from first principles

    Journal of Chemical Physics, Vol. 139, Núm. 19

2011

  1. Density, structure, and dynamics of water: The effect of van der Waals interactions

    Journal of Chemical Physics, Vol. 134, Núm. 2

  2. Dispersion interactions in room-temperature ionic liquids: Results from a non-empirical density functional

    Journal of Chemical Physics, Vol. 135, Núm. 15

  3. Erratum: Density, structure, and dynamics of water: The effect of Van Der Waals interactions (Journal of Chemical Physics (2011) 134 (024516))

    Journal of Chemical Physics

2008

  1. The SIESTA method; Developments and applicability

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

2004

  1. Simulations of minerals using density-functional theory based on atomic orbitals for linear scaling

    Physics and Chemistry of Minerals, Vol. 31, Núm. 1, pp. 12-21

2003

  1. Electrons in dry DNA from density functional calculations

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

  2. Model Hessian for accelerating first-principles structure optimizations

    Physical Review B - Condensed Matter and Materials Physics, Vol. 67, Núm. 10

  3. Single adatom adsorption and diffusion on Si(111) − (7 × 7) surfaces: Scanning tunneling microscopy and first-principles calculations

    Physical Review B - Condensed Matter and Materials Physics, Vol. 67, Núm. 23

  4. Single adatom adsorption and diffusion on Si(111)-(7x7) surfaces: Scanning tunneling microscopy and first-principles calculations

    Physical Review B - Condensed Matter and Materials Physics, Vol. 67, Núm. 23, pp. 2354101-2354104

  5. Small Polarons in Dry DNA

    Physical Review Letters, Vol. 91, Núm. 10

2002

  1. Ab initio calculations and scanning tunneling microscopy experiments of the (formula presented) surface

    Physical Review B - Condensed Matter and Materials Physics, Vol. 66, Núm. 20, pp. 1-9

  2. Ab initio calculations and scanning tunneling microscopy experiments of the Si(III)-(√7 × √3)-Pb surface

    Physical Review B - Condensed Matter and Materials Physics, Vol. 66, Núm. 20, pp. 2054031-2054039

  3. 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

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

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

2001

  1. First principles study of the adsorption of C60 on Si(1 1 1)

    Surface Science

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

    Nanotechnology