Publicacions en col·laboració amb investigadors/es de Instituto de Ciencia de Materiales de Madrid (5)

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