Andres
Vega Hierro
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Universidad de Valladolid
Valladolid, EspañaPublicaciones en colaboración con investigadores/as de Universidad de Valladolid (28)
2024
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Li-decorated BC3 nanopores: Promising materials for hydrogen storage
International Journal of Hydrogen Energy, Vol. 57, pp. 26-38
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Usable hydrogen-storage capacities of Li-decorated borophene nanopores in charge-discharge cycles
Journal of Energy Storage, Vol. 92
2023
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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
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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
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On the doping of the Ga12As12 cluster with groups p and d atomic impurities
Theoretical Chemistry Accounts, Vol. 140, Núm. 12
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Structural properties, magnetism and reactivity of Ni13-xFex nanoalloys
Journal of Magnetism and Magnetic Materials, Vol. 524
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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
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Borophene vs. graphene interfaces: Tuning the electric double layer in ionic liquids
Journal of Molecular Liquids, Vol. 303
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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
2019
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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
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Uncovering the magnetic properties of the AgxNiy (x+y=55) nanoalloys in the whole composition range
Journal of Magnetism and Magnetic Materials, Vol. 474, pp. 551-562
2018
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Are zinc clusters really amorphous? A detailed protocol for locating global minimum structures of clusters
Nanoscale, Vol. 10, Núm. 40, pp. 19162-19181
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Structure, fragmentation patterns, and electronic properties of small indium oxide clusters
Theoretical Chemistry Accounts, Vol. 137, Núm. 4
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Unveiling the effects of doping small nickel clusters with a sulfur impurity
Theoretical Chemistry Accounts, Vol. 137, Núm. 10
2017
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Density functional study of the optical response of FeN and CoN nitrides with zinc-blend and rock-salt structures
Journal of Physics and Chemistry of Solids, Vol. 100, pp. 148-153
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Density functional study of the structural, electronic, and magnetic properties of Monand MonS (n = 1 − 10) clusters
Journal of Nanoparticle Research, Vol. 19, Núm. 12
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Impact of S doping on the structural, electronic and magnetic properties of Crn (n = 2 − 6) clusters
European Physical Journal D, Vol. 71, Núm. 4
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Nanoscale reactivity of ZnxMg20−x investigated by structural and electronic indicators
Corrosion Science, Vol. 124, pp. 35-45
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Structural, Electronic, and Magnetic Properties of Iron Disulfide FenS2 0/± (n = 1-6) Clusters
Journal of Physical Chemistry A, Vol. 121, Núm. 19, pp. 3768-3780
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Structure, fragmentation patterns, and magnetic properties of small nickel oxide clusters
Physical Chemistry Chemical Physics, Vol. 19, Núm. 4, pp. 3366-3383