Publications in collaboration with researchers from Universidad de Valladolid (36)

2025

  1. Sequential adsorption of multiple CO molecules on Au10-and Au9Zn-triangular clusters: The crucial role of a single atomic impurity

    Physical Chemistry Chemical Physics

  2. Sequential adsorption of multiple CO molecules on Au10− and Au9Zn− triangular clusters: the crucial role of a single atomic impurity

    Physical Chemistry Chemical Physics, Vol. 27, Núm. 9, pp. 4871-4879

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

2019

  1. Hydrogen Chemisorption on Doubly Vanadium Doped Aluminum Clusters

    Zeitschrift fur Physikalische Chemie, Vol. 233, Núm. 6, pp. 799-812

  2. Study of odd-even effects in physisorption and chemisorption of Ar, N2, O2 and NO on open shell Ag11-13+ clusters by means of self-consistent van der Waals density functional calculations

    Physical Chemistry Chemical Physics, Vol. 21, Núm. 45, pp. 25158-25174

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. Flow Cytometry Remission Is the Most Relevant Prognostic Factor for MM Patients Who Undergo ASCT

    CLINICAL LYMPHOMA & MYELOMA

  2. Optical absorption spectra of Ag11 isomers : FFFirst-principles theoretical spectroscopy with time-dependent density functional theory

    European Physical Journal D

  3. 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