Publikationen in Zusammenarbeit mit Forschern von Universidad de Valladolid (15)

2023

  1. Structural and electronic changes in the Ni13@Ag42 nanoparticle under surface oxidation: the role of silver coating

    Physical Chemistry Chemical Physics, Vol. 26, Núm. 4, pp. 3117-3125

2021

  1. Bimetalic (AuPt)4 nano-clusters adsorbed on TiO2 nano-wires: A density-functional-theoretic study

    Journal of Physics and Chemistry of Solids, Vol. 159

  2. Relation between structural patterns and magnetism in small iron oxide clusters: Reentrance of the magnetic moment at high oxidation ratios

    Physical Chemistry Chemical Physics, Vol. 23, Núm. 1, pp. 246-272

  3. Structural properties, magnetism and reactivity of Ni13-xFex nanoalloys

    Journal of Magnetism and Magnetic Materials, Vol. 524

  4. TiO2 nano-clusters adsorbed on surfaces: A density-functional-theoretic study

    Journal of Physics and Chemistry of Solids, Vol. 150

  5. Why are Zn-rich Zn-Mg nanoalloys optimal protective coatings against corrosion? A first-principles study of the initial stages of the oxidation process

    Physical Chemistry Chemical Physics, Vol. 23, Núm. 43, pp. 24685-24698

2020

  1. Tuning the magnetic moment of small late 3d-transition-metal oxide clusters by selectively mixing the transition-metal constituents

    Nanomaterials, Vol. 10, Núm. 9, pp. 1-22

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. Structural and electronic properties of (TiO2)10 clusters with impurities: A density functional theory investigation

    Journal of Physics and Chemistry of Solids, Vol. 135

  3. Uncovering the magnetic properties of the AgxNiy (x+y=55) nanoalloys in the whole composition range

    Journal of Magnetism and Magnetic Materials, Vol. 474, pp. 551-562

2018

  1. Structural and electronic properties of (TiO2)N nanowires: A density functional theory investigation

    Journal of Physics and Chemistry of Solids, Vol. 119, pp. 175-182

  2. Structure, fragmentation patterns, and electronic properties of small indium oxide clusters

    Theoretical Chemistry Accounts, Vol. 137, Núm. 4

2017

  1. Structure, fragmentation patterns, and magnetic properties of small nickel oxide clusters

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 4, pp. 3366-3383

2014

  1. Structural and electronic properties of TMn[(BN) 3H6]m complexes with TM = Co (n, m = 1-3) and with TM = Fe, Ni, Ru, Rh, Pd (n = m = 1-3)

    Journal of Physical Chemistry A, Vol. 118, Núm. 16, pp. 2976-2983

  2. Structure, fragmentation patterns, and magnetic properties of small cobalt oxide clusters

    Physical Chemistry Chemical Physics, Vol. 16, Núm. 39, pp. 21732-21741