Publicacións en colaboración con investigadores/as de Universidad de Valladolid (73)

2021

  1. Ab initio study of lithium decoration of popgraphene and hydrogen storage capacity of the hybrid nanostructure

    International Journal of Hydrogen Energy, Vol. 46, Núm. 29, pp. 15724-15737

  2. Hydrogen storage capacity of Li-decorated borophene and pristine graphene slit pores: A combined ab initio and quantum-thermodynamic study

    Applied Surface Science, Vol. 562

2019

  1. Li-decorated Pmmn8 phase of borophene for hydrogen storage. A van der Waals corrected density-functional theory study

    International Journal of Hydrogen Energy, Vol. 44, Núm. 2, pp. 1021-1033

  2. Tunable gap in stable arsenene nanoribbons opens the door to electronic applications

    RSC Advances, Vol. 9, Núm. 21, pp. 11818-11823

2018

  1. Density Functional Study of Charge Transfer at the Graphene/Ionic Liquid Interface

    Journal of Physical Chemistry C, Vol. 122, Núm. 27, pp. 15070-15077

2017

  1. What will freestanding borophene nanoribbons look like? An analysis of their possible structures, magnetism and transport properties

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 2, pp. 1054-1061

2016

  1. Spin-polarized transport in hydrogen-passivated graphene and silicene nanoribbons with magnetic transition-metal substituents

    Physical Chemistry Chemical Physics, Vol. 18, Núm. 32, pp. 22606-22616

2015

  1. Spin currents and filtering behavior in zigzag graphene nanoribbons with adsorbed molybdenum chains

    Journal of Physics Condensed Matter, Vol. 27, Núm. 13

  2. Structural, magnetic, and vibrational properties of stoichiometric clusters of CrN

    International Journal of Quantum Chemistry, Vol. 115, Núm. 8, pp. 523-528

  3. Ti-decorated zigzag graphene nanoribbons for hydrogen storage. A van der Waals-corrected density-functional study

    International Journal of Hydrogen Energy

2014

  1. Spin-dependent electronic conduction along zigzag graphene nanoribbons bearing adsorbed Ni and Fe nanostructures

    Journal of Physics Condensed Matter, Vol. 26, Núm. 16

2013

  1. Molecular hydrogen uptake by zigzag graphene nanoribbons doped with early 3d transition-metal atoms

    International Journal of Hydrogen Energy, Vol. 38, Núm. 21, pp. 8872-8880

  2. Static structure, microscopic dynamics and electronic properties of the liquid Bi-Li alloy. An ab initio molecular dynamics study

    Modelling and Simulation in Materials Science and Engineering, Vol. 21, Núm. 7

2012

  1. Al enhances the H 2 storage capacity of graphene at nanoribbon borders but not at central sites: A study using nonlocal van der Waals density functionals

    Physical Review B - Condensed Matter and Materials Physics, Vol. 85, Núm. 12

  2. Electronic structure and transport properties of monatomic Fe chains in a vacuum and anchored to a graphene nanoribbon

    Journal of Physics Condensed Matter, Vol. 24, Núm. 45

2011

  1. Magnetic cooperative effects in small Ni-Ru clusters

    Journal of Physical Chemistry A, Vol. 115, Núm. 47, pp. 13950-13955

  2. Static structure, microscopic dynamics and electronic properties of the liquid Bi-Pb alloy. An ab initio molecular dynamics study

    Journal of Nuclear Materials, Vol. 411, Núm. 1-3, pp. 163-170

2010

  1. Ab initio molecular dynamics study of the static, dynamic, and electronic properties of liquid Bi near melting using real-space pseudopotentials

    Physical Review B - Condensed Matter and Materials Physics, Vol. 81, Núm. 13

  2. Investigation of fivefold symmetry at the liquid Pb/Si(001) interface: An ab initio molecular dynamics study

    Physical Review B - Condensed Matter and Materials Physics, Vol. 82, Núm. 13

  3. Structural and magnetic properties of X12 y (X, Y=Fe, Co, Ni, Ru, Rh, Pd, and Pt) nanoalloys

    Journal of Chemical Physics, Vol. 132, Núm. 18