Publications (149) LUIS JAVIER GALLEGO DEL HOYO publications

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2025

  1. Ab Initio Study of the Structures, Bonding Interactions, and Thermal Stability of the Li-Decorated 2D Biphenylene Sheet

    Nanomaterials, Vol. 15, Núm. 9

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

2021

  1. Ab initio study of lithium decoration of popgraphene and hydrogen storage capacity of the hybrid nanostructure

    International Journal of Hydrogen Energy, Vol. 46, Núm. 29, pp. 15724-15737

  2. Hydrogen storage capacity of Li-decorated borophene and pristine graphene slit pores: A combined ab initio and quantum-thermodynamic study

    Applied Surface Science, Vol. 562

  3. Tuning the hybrid borophene−/graphene-ionic liquid interface: Effect of metal cations on the electronic and photonic properties

    Journal of Molecular Liquids, Vol. 321

2020

  1. Electronic and optical properties of borophene and graphene with an adsorbed ionic liquid: A density functional theory study

    Journal of Molecular Liquids, Vol. 316

  2. Ionic liquids nanoconfined in zeolite-templated carbon: A computational study

    Journal of Molecular Liquids, Vol. 318

  3. Nanoconfined ionic liquids: A computational study

    Journal of Molecular Liquids, Vol. 320

2019

  1. Li-decorated Pmmn8 phase of borophene for hydrogen storage. A van der Waals corrected density-functional theory study

    International Journal of Hydrogen Energy, Vol. 44, Núm. 2, pp. 1021-1033

  2. Molecular dynamics simulations of novel electrolytes based on mixtures of protic and aprotic ionic liquids at the electrochemical interface: Structure and capacitance of the electric double layer

    Electrochimica Acta, Vol. 305, pp. 223-231

  3. Solvation in ionic liquid-water mixtures: A computational study

    Journal of Molecular Liquids, Vol. 292

  4. Tunable gap in stable arsenene nanoribbons opens the door to electronic applications

    RSC Advances, Vol. 9, Núm. 21, pp. 11818-11823

2018

  1. 3D structure of the electric double layer of ionic liquid-alcohol mixtures at the electrochemical interface

    Physical Chemistry Chemical Physics, Vol. 20, Núm. 48, pp. 30412-30427

  2. Density Functional Study of Charge Transfer at the Graphene/Ionic Liquid Interface

    Journal of Physical Chemistry C, Vol. 122, Núm. 27, pp. 15070-15077

  3. GADDLE Maps: General Algorithm for Discrete Object Deformations Based on Local Exchange Maps

    Journal of Chemical Theory and Computation, Vol. 14, Núm. 2, pp. 466-478

  4. Molecular dynamics simulations of the structure of mixtures of protic ionic liquids and monovalent and divalent salts at the electrochemical interface

    Physical Chemistry Chemical Physics, Vol. 20, Núm. 18, pp. 12767-12776

  5. Solvation of Al3+ cations in bulk and confined protic ionic liquids: A computational study

    Physical Chemistry Chemical Physics, Vol. 20, Núm. 28, pp. 19071-19081

  6. The effect of alkyl chain length on the structure and thermodynamics of protic-aprotic ionic liquid mixtures: A molecular dynamics study

    Physical Chemistry Chemical Physics, Vol. 20, Núm. 15, pp. 9938-9949

2017

  1. Molecular dynamics simulation of the structure and interfacial free energy barriers of mixtures of ionic liquids and divalent salts near a graphene wall

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 1, pp. 846-853