Publications (63) Publications de ANDRES VEGA HIERRO

2024

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

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

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

    Journal of Energy Storage, Vol. 92

2023

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

    Polyhedron, Vol. 239

  2. 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

2021

  1. A neural network potential for searching the atomic structures of pure and mixed nanoparticles. Application to ZnMg nanoalloys with an eye on their anticorrosive properties

    Acta Materialia, Vol. 220

  2. On the doping of the Ga12As12 cluster with groups p and d atomic impurities

    Theoretical Chemistry Accounts, Vol. 140, Núm. 12

  3. Selective hydrogenation of furfural to furfuryl alcohol catalysed by ruthenium complexes containing phosphorus-nitrogen ligands

    Applied Organometallic Chemistry, Vol. 35, Núm. 11

  4. Spectroscopic Study of the E/Z Photoisomerization of a New Cyrhetrenyl Acylhydrazone: A Potential Photoswitch and Photosensitizer†

    Photochemistry and Photobiology, Vol. 97, Núm. 1, pp. 61-70

  5. Structural properties, magnetism and reactivity of Ni13-xFex nanoalloys

    Journal of Magnetism and Magnetic Materials, Vol. 524

  6. The case of [(bpm)Re(CO)3Br] and anti-[Br(CO)3Re(μ-bpm)Re(CO)3Br] (bpm: 2,2′-bipyrimidine) towards multi-metallic ReI species and their properties

    Polyhedron, Vol. 208

  7. Why are Zn-rich Zn-Mg nanoalloys optimal protective coatings against corrosion? A first-principles study of the initial stages of the oxidation process

    Physical Chemistry Chemical Physics, Vol. 23, Núm. 43, pp. 24685-24698

2020

  1. Borophene vs. graphene interfaces: Tuning the electric double layer in ionic liquids

    Journal of Molecular Liquids, Vol. 303

  2. Effect of Second-Sphere Interactions on the Magnetic Anisotropy of Lanthanide Single-Molecule Magnets: Electrostatic Interactions and Supramolecular Contacts

    Journal of Physical Chemistry C, Vol. 124, Núm. 9, pp. 5308-5320

  3. Enhancement of Terbium(III)-Centered Luminescence by Tuning the Triplet Energy Level of Substituted Pyridylamino-4-R-Phenoxo Tripodal Ligands

    Inorganic Chemistry, Vol. 59, Núm. 8, pp. 5447-5455

  4. Incorporating charge transfer effects into a metallic empirical potential for accurate structure determination in (ZnMg): N nanoalloys

    Nanoscale, Vol. 12, Núm. 39, pp. 20432-20448

  5. New Highly Charged Iron(III) Metal-Organic Cube Stabilized by a Bulky Amine

    ACS Omega, Vol. 5, Núm. 35, pp. 22238-22247

  6. Reactivity of CuIN4Flattened Complexes: Interplay between Coordination Geometry and Ligand Flexibility

    Inorganic Chemistry, Vol. 59, Núm. 20, pp. 15061-15073

2019

  1. Electronic and Photophysical Properties of Re I (CO) 3 Br Complexes Modulated by Pyrazolyl-Pyridazine Ligands

    ACS Omega, Vol. 4, Núm. 3, pp. 4679-4690

  2. Azide-Based High-Energy Metal-Organic Frameworks with Enhanced Thermal Stability

    ACS Omega, Vol. 4, Núm. 11, pp. 14398-14403

  3. Structural and Electronic Rearrangements in Fe2S2, Fe3S4, and Fe4S4 Atomic Clusters under the Attack of NO, CO, and O2

    Journal of Physical Chemistry A, Vol. 123, Núm. 51, pp. 10919-10929