Publications by the researcher in collaboration with Eva Fernández Sánchez (12)

2011

  1. 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

  2. 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

  3. 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

2007

  1. 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

  2. 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

  2. Theoretical study of structural, electronic, and magnetic properties of Aun M+ clusters (M=Sc, Ti, V, Cr, Mn, Fe, Au; N≤9)

    Physical Review B - Condensed Matter and Materials Physics, Vol. 71, Núm. 15

2004

  1. Trends in the bonding of the first-row transition metal compounds: V(001) surface, TM-oxide and nitride molecules, and AunTi(2≤n≤7) clusters

    International Journal of Quantum Chemistry, Vol. 99, Núm. 1, pp. 39-46