Publicaciones en colaboración con investigadores/as de Instituto de Ciencia de Materiales de Barcelona (25)

2020

  1. Siesta: Recent developments and applications

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

2017

  1. A tunable electronic beam splitter realized with crossed graphene nanoribbons

    Journal of Chemical Physics, Vol. 146, Núm. 9

2013

  1. Structure, atomistic simulations, and phase transition of stoichiometric yeelimite

    Chemistry of Materials, Vol. 25, Núm. 9, pp. 1680-1687

2009

  1. Exploring the tilt-angle dependence of electron tunneling across molecular junctions of self-assembled alkanethiols

    ACS Nano, Vol. 3, Núm. 8, pp. 2073-2080

  2. 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. Decisive role of the energetics of dissociation products in the adsorption of water on O/Ru(0001)

    Physical Review B - Condensed Matter and Materials Physics, Vol. 78, Núm. 15

  2. 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. Water adsorption on O (2×2) Ru (0001): STM experiments and first-principles calculations

    Physical Review B - Condensed Matter and Materials Physics, Vol. 76, Núm. 20

2003

  1. Electrons in dry DNA from density functional calculations

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

  2. Lattice dynamics of the h-BN monolayer and single-walled BN nanotubes using a tight-binding model

    Proceedings of SPIE - The International Society for Optical Engineering

  3. Specific features of the electronic structure of III-VI layered semiconductors: Recent results on structural and optical measurements under pressure and electronic structure calculations

    Physica Status Solidi (B) Basic Research

2002

  1. Ab initio calculations of the optical properties of 4-Å-diameter single-walled nanotubes

    Physical Review B - Condensed Matter and Materials Physics, Vol. 66, Núm. 15, pp. 1-5

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

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

  3. Vibrational properties of single-wall nanotubes and monolayers of hexagonal BN

    Physical Review B - Condensed Matter and Materials Physics, Vol. 66, Núm. 23, pp. 1-12

  4. Vibrational properties of single-wall nanotubes and monolayers of hexagonal BN

    Physical Review B - Condensed Matter and Materials Physics, Vol. 66, Núm. 23, pp. 2354151-23541512

  5. Vibrational spectroscopy on single C60 molecules: The role of molecular orientation

    Journal of Chemical Physics, Vol. 117, Núm. 21, pp. 9531-9534

2001

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

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

  2. Linear scaling DFT calculations with numerical atomic orbitals

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

  3. Linear scaling DFT calculations with numerical atomic orbitals

    Materials Research Society Symposium - Proceedings