Publicaciones en colaboración con investigadores/as de Universidad de Valladolid (29)

2024

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

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

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. 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

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

2015

  1. Structural, vibrational, and magnetic properties of FeCoOn0/+ (n = 1-6) bimetallic oxide clusters

    Journal of Physical Chemistry C, Vol. 119, Núm. 20, pp. 11200-11209

2014

  1. Titanium embedded cage structure formation in AlnTi+ clusters and their interaction with Ar

    Journal of Chemical Physics, Vol. 140, Núm. 17

2012

  1. Structural, electronic, and magnetic properties of Co nCu m nanoalloys (m + n = 12) from first principles calculations

    Journal of Physical Chemistry A, Vol. 116, Núm. 37, pp. 9353-9360

2011

  1. Ab initio study of the adsorption of NO on the Rh 6 + cluster

    Journal of Physical Chemistry A, Vol. 115, Núm. 30, pp. 8350-8360

  2. First principles study of CO adsorption-CO2 desorption mechanisms on oxidized doped-gold cationic clusters MAun O m+ (M = Ti, Fe; N = 1,4-7; M = 1-2)

    International Journal of Quantum Chemistry, Vol. 111, Núm. 2, pp. 510-519

  3. Study of the structural and electronic properties of [Ti@Si 16]n, [Sc@Si16K] n, and [V@Si 16F] n (n ≤ 9) aggregates from first principles

    Journal of Physical Chemistry C, Vol. 115, Núm. 2, pp. 335-350

  4. Theoretical study of the structural and electronic properties of aggregates, wires, and bulk phases formed from M@Si16 superatoms (M = Sc-, Ti, V+)

    International Journal of Quantum Chemistry, Vol. 111, Núm. 2, pp. 444-462

2010

  1. Trends in the formation of aggregates and crystals from M@Si16 clusters: A study from first principle calculations

    Journal of Mathematical Chemistry, Vol. 48, Núm. 1, pp. 109-117

2009

  1. Theoretical study of the coadsorption of CO and O2 on doped cationic gold clusters MAun + (M = Ti, Fe, Au; N = 1, 6, 7)

    European Physical Journal D

2008

  1. Theoretical study of oxygen adsorption on pure Aun-1+ and doped MAun+ cationic gold clusters for M = Ti, Fe and n = 3-7

    Journal of Physical Chemistry A, Vol. 112, Núm. 29, pp. 6678-6689

  2. XIV International Symposium on Small Particles and Inorganic Clusters

    UVA

2007

  1. Relative stability of Sin and SinSc- clusters in the range n = 14-18

    European Physical Journal D

  2. Structure and relative stability of Sin, Sin-, and doped SinM clusters (M =Sc-, Ti, V+) in the range n=14-18

    Journal of Computational Methods in Sciences and Engineering, Vol. 7, Núm. 3-4, pp. 241-256

  3. Theoretical study of isoelectronic Sin M clusters (M= Sc-, Ti, V+; N=14-18)

    Physical Review B - Condensed Matter and Materials Physics, Vol. 75, Núm. 20

2006

  1. Density functional studies of noble metal clusters. Adsorption of o2 and co on gold and silver clusters

    Progress in Theoretical Chemistry and Physics (Springer Nature), pp. 407-432

2005

  1. Density functional study of the stability and magnetic behaviour of Au nTM+ clusters (TM = Au, Sc, Ti, V, Cr, Mn, Fe; 1 ≤ n ≤ 9)

    Physica Status Solidi (B) Basic Research, Vol. 242, Núm. 4, pp. 819-821