Publicaciones en colaboración con investigadores/as de Universidad Autónoma de Madrid (73)

2020

  1. Gap variability upon packing in organic photovoltaics

    PLoS ONE, Vol. 15, Núm. 6

  2. Siesta: Recent developments and applications

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

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

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

2017

  1. Simulations of water nano-confined between corrugated planes

    Journal of Chemical Physics, Vol. 147, Núm. 19

2016

  1. Integration of graphene into nanoelectronic devices: Insights from atomistic simulations

    Advanced Materials - TechConnect Briefs 2016

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

2009

  1. Atomistic and electronic structure of antisite defects in yttrium aluminum garnet: Density-functional study

    Physical Review B - Condensed Matter and Materials Physics, Vol. 80, Núm. 1

2008

  1. The SIESTA method; Developments and applicability

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

2005

  1. Neutral self-defects in a silica model: A first-principles study

    Physical Review B - Condensed Matter and Materials Physics, Vol. 71, Núm. 1

2004

  1. Oxygen neutral defects in silica: Origin of the distribution of the formation energies

    Europhysics Letters, Vol. 66, Núm. 5, pp. 680-686

  2. 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