Publicacións (103) Publicacións nas que participase algún/ha investigador/a

2024

  1. Grand canonical Monte Carlo simulations of the hydrogen storage capacities of zeolite-templated carbon schwarzites at room temperature

    International Journal of Hydrogen Energy, Vol. 71, pp. 1363-1372

  2. New Two-Dimensional Materials Obtained by Functionalization of Boron Graphdiyne Layers with Nickel

    Nanomaterials, Vol. 14, Núm. 21

  3. O2 activation by subnanometer Re-Pt clusters supported on TiO2(110): exploring adsorption sites

    Physical Chemistry Chemical Physics, Vol. 26, Núm. 22, pp. 15902-15915

  4. Pt3Zr alloy as a protective coating against oxidation and hydrogen attack on Zr-based components in nuclear reactors

    Computational Materials Science, Vol. 245

  5. Separation of CO2/CH4 gas mixtures using nanoporous graphdiyne and boron-graphdiyne membranes: influence of the pore size

    Physical Chemistry Chemical Physics, Vol. 26, Núm. 22, pp. 15916-15926

2023

  1. Supported Metal Nanohydrides for Hydrogen Storage

    Chemistry of Materials, Vol. 35, Núm. 3, pp. 1134-1147

  2. The Oxygen Evolution Reaction at MoS2 Edge Sites: The Role of a Solvent Environment in DFT-Based Molecular Simulations

    Molecules, Vol. 28, Núm. 13

2022

  1. Catalytic activity of Co–Ag nanoalloys to dissociate molecular hydrogen. New insights on the chemical environment

    International Journal of Hydrogen Energy, Vol. 47, Núm. 44, pp. 19038-19050

  2. Infrared spectra and structures of C60Rhn+ complexes

    Carbon, Vol. 197, pp. 535-543

  3. Mechanistic insight into the CO oxidation reaction at pure, Nb-doped and Mo-doped medium size Pt clusters

    Molecular Catalysis, Vol. 533

  4. Palladium clusters, free and supported on surfaces, and their applications in hydrogen storage

    Physical Chemistry Chemical Physics, Vol. 24, Núm. 5, pp. 2729-2751

2021

  1. Absence of spillover of hydrogen adsorbed on small palladium clusters anchored to graphene vacancies

    Applied Surface Science, Vol. 559

  2. Adsorption of transition metal clusters on Boron-graphdiyne

    Applied Surface Science, Vol. 548

  3. C60Con complexes as hydrogen adsorbing materials

    International Journal of Hydrogen Energy, Vol. 46, Núm. 39, pp. 20594-20606

  4. Interaction of hydrogen with palladium–copper nanoalloys

    Theoretical Chemistry Accounts, Vol. 140, Núm. 4

2020

  1. (Invited) Dimerization of C<sub>30</sub>H<sub>10</sub> Employing the Diels-Alder Cycloaddition Reaction

    ECS Meeting Abstracts, Vol. MA2020-01, Núm. 9, pp. 779-779

  2. Ab initio studies of propene oxide formation at gold nanocatalysts supported on anatase-TiO2

    Molecular Catalysis, Vol. 486

  3. Dimerization of pentacyclopentacorannulene C30H10 as a strategy to produce C60H20 as a precursor for C60

    RSC Advances, Vol. 10, Núm. 7, pp. 3689-3693

  4. Interaction of Hydrogen with Graphitic Surfaces, Clean and Doped with Metal Clusters

    Handbook of Materials Modeling: Applications: Current and Emerging Materials, Second Edition (Springer International Publishing), pp. 545-566

  5. Nanoalloys of Metals Which Do Not Form Bulk Alloys: The Case of Ag-Co

    Journal of Physical Chemistry A, Vol. 124, Núm. 32, pp. 6468-6477