Publicaciones en colaboración con investigadores/as de Universidade de Santiago de Compostela (20)

2024

  1. Li-decorated BC3 nanopores: Promising materials for hydrogen storage

    International Journal of Hydrogen Energy, Vol. 57, pp. 26-38

  2. Usable hydrogen-storage capacities of Li-decorated borophene nanopores in charge-discharge cycles

    Journal of Energy Storage, Vol. 92

2021

  1. 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

  2. Static structure, collective dynamics and transport coefficients in the liquid Li-Pb alloy. An ab initio molecular dynamics study

    Journal of Molecular Liquids, Vol. 344

2020

  1. Borophene vs. graphene interfaces: Tuning the electric double layer in ionic liquids

    Journal of Molecular Liquids, Vol. 303

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

2017

  1. Ab initio study of intrinsic profiles of liquid metals and their reflectivity

    EPJ Web of Conferences

2013

  1. 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

2011

  1. 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

2007

  1. Ab initio molecular dynamics simulations of the static, dynamic, and electronic properties of liquid Pb using real-space pseudopotentials

    Physical Review B - Condensed Matter and Materials Physics, Vol. 76, Núm. 21

2004

  1. Kohn-Sham ab initio molecular dynamics study of liquid A1 near melting

    Physical Review B - Condensed Matter and Materials Physics, Vol. 70, Núm. 13

2000

  1. Density fluctuations and single-particle dynamics in liquid lithium

    Physical Review B - Condensed Matter and Materials Physics, Vol. 62, Núm. 18, pp. 12095-12106

  2. Molecular dynamics study of the transport coefficients of liquid transition and noble metals using effective pair potentials obtained from the embedded atom model

    Journal of Chemical Physics, Vol. 113, Núm. 22, pp. 10410-10411

1999

  1. Theoretical and computer simulation study of the static structure and thermodynamic properties of liquid transition metals using the embedded atom model

    Journal of Non-Crystalline Solids, Vol. 250 (I), pp. 53-58

1997

  1. Dynamic properties of liquid alkaline-earth metals

    Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, Vol. 56, Núm. 6, pp. 6818-6828

1994

  1. Molecular dynamics and mean spherical approximation results for symmetric nonadditive hard core Yukawa mixtures

    The Journal of Chemical Physics, Vol. 100, Núm. 1, pp. 560-565

1992

  1. A study of binary hard core Yukawa mixtures by molecular dynamics and the mean spherical approximation

    The Journal of Chemical Physics, Vol. 97, Núm. 7, pp. 5121-5125

  2. Properties of a hard-core fluid with a Yukawa tail studied by molecular dynamics and the mean spherical approximation

    The Journal of Chemical Physics, Vol. 96, Núm. 9, pp. 6984-6988