Publicaciones en las que colabora con Eva Fernández Sánchez (30)

2023

  1. Adsorption of multiple NO molecules on Au10− and Au9Zn− planar clusters. A comparative DFT study

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 26, pp. 17176-17185

2022

  1. Interactions of nitric oxide molecules with pure and oxidized silver clusters Agn±/AgnO± (n=11-13): A computational study

    The Journal of chemical physics, Vol. 157, Núm. 7, pp. 074310

2017

  1. Hydrogen Chemisorption on Singly Vanadium-Doped Aluminum Clusters

    Chemistry - A European Journal, Vol. 23, Núm. 62, pp. 15638-15643

2016

  1. Multiple adsorption of molecular oxygen on small Au/Pd cationic clusters at finite temperature. A van der Waals density functional study

    Journal of Chemical Physics, Vol. 144, Núm. 22

2013

  1. Adsorption of H, H2, and H2O inside and outside of (M@Si16F)6 tubelike aggregates and wires (M = V, Ta). A first principles study

    Materials Chemistry and Physics, Vol. 139, Núm. 1, pp. 247-255

  2. Theoretical study of AlnV+ clusters and their interaction with Ar

    Journal of Chemical Physics, Vol. 139, Núm. 21

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. GGA versus van der Waals density functional results for mixed gold/mercury molecules and pure Au and Hg cluster properties

    Physical Chemistry Chemical Physics, Vol. 13, Núm. 46, pp. 20863-20870

  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

2007

  1. Ab initio calculations of H2O and O2 adsorption on Al2O3 substrates

    Computational Materials Science, Vol. 39, Núm. 3, pp. 587-592

  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

  2. Planar and cagelike structures of gold clusters: Density-functional pseudopotential calculations

    Physical Review B - Condensed Matter and Materials Physics, Vol. 73, Núm. 23

  3. Theoretical study of CO adsorption on Au/alumina substrates

    Physica Status Solidi (A) Applications and Materials Science

  4. Theoretical study of CO adsorption on gold/alumina substrates

    Journal of Physical Chemistry B, Vol. 110, Núm. 21, pp. 10449-10454