Publicaciones (196) Publicaciones en las que ha participado algún/a investigador/a

2025

  1. Adsorption of As nano-clusters on different graphene environments

    Journal of Physics and Chemistry of Solids, Vol. 196

2024

  1. Effect of Substitutional Metallic Impurities on the Optical Absorption Properties of TiO2

    Nanomaterials, Vol. 14, Núm. 14

  2. Exploring Challenging Properties of Liquid Metallic Systems through Machine Learning: Liquid La and Li4Pb Systems

    Journal of Chemical Theory and Computation, Vol. 20, Núm. 8, pp. 3285-3297

  3. Exploring the hydrogen and methane storage capacities of novel DUT MOFs at room temperature: A Grand Canonical Monte Carlo simulation study

    International Journal of Hydrogen Energy, Vol. 54, pp. 665-677

  4. Grand Canonical Monte Carlo simulations of hydrogen and methane storage capacities of two novel Al-nia MOFs at room temperature

    International Journal of Hydrogen Energy, Vol. 50, pp. 685-696

  5. Grand Canonical Monte Carlo simulations of the hydrogen and methane storage capacities of JLU-MOF120 and JLU-MOF121

    International Journal of Hydrogen Energy, Vol. 61, pp. 57-72

  6. Grand canonical Monte Carlo simulations of the hydrogen and methane storage capacities of novel but MOFs at room temperature

    International Journal of Hydrogen Energy, Vol. 50, pp. 160-177

  7. 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

  8. Insights into hydrogen and methane storage capacities: Grand canonical Monte Carlo simulations of SIGSUA

    Journal of Chemical Physics, Vol. 160, Núm. 15

  9. Li-decorated BC3 nanopores: Promising materials for hydrogen storage

    International Journal of Hydrogen Energy, Vol. 57, pp. 26-38

  10. Usable hydrogen-storage capacities of Li-decorated borophene nanopores in charge-discharge cycles

    Journal of Energy Storage, Vol. 92

2023

  1. A deep learning framework to emulate density functional theory

    npj Computational Materials, Vol. 9, Núm. 1

  2. Ab initio study of longitudinal and transverse dynamics, including fast sound, in molten UO2 and liquid Li-Pb alloys

    Journal of Chemical Physics, Vol. 159, Núm. 23

  3. Adsorption of silanediol-like molecules on TiO2 nano-clusters: A density-functional-theoretic study

    Journal of Physics and Chemistry of Solids, Vol. 183

  4. An ab initio study of the static, dynamic and electronic properties of some liquid 5d transition metals near melting

    Condensed Matter Physics, Vol. 26, Núm. 3

  5. Magnetic order and magnetic anisotropy in two-dimensional ilmenenes

    Nanoscale Advances, Vol. 5, Núm. 10, pp. 2813-2819

  6. Rhenium(I) bromo tricarbonyl complexes from anthracenyl derivatized ligands

    Polyhedron, Vol. 239

  7. Structural and electronic changes in the Ni13@Ag42 nanoparticle under surface oxidation: the role of silver coating

    Physical Chemistry Chemical Physics, Vol. 26, Núm. 4, pp. 3117-3125

  8. Structure and Dynamics in Liquid Iron at High Pressure and Temperature. A First Principles Study

    Journal of Geophysical Research: Solid Earth, Vol. 128, Núm. 2

  9. Theoretical study of structural, electronic and magnetic properties of Co clusters embedded in an Ag matrix

    Solid State Communications, Vol. 372