Search Results - "Gallego, L.J."

Ti-decorated zigzag graphene nanoribbons for hydrogen storage. A van der Waals-corrected density-functional study by Lebon, A., Carrete, J., Gallego, L.J., Vega, A.

“…We perform density functional calculations to investigate the adsorption of molecular hydrogen on Ti-doped zigzag graphene nanoribbons using a nonlocal van der…”
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Li-decorated Pmmn8 phase of borophene for hydrogen storage. A van der Waals corrected density-functional theory study by Lebon, A., Aguilera-del-Toro, R.H., Gallego, L.J., Vega, A.

“…We performed standard and van der Waals-corrected density functional theory calculations to investigate the hydrogen storage capacity of a phase of borophene…”
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Solvation of molecular cosolvents and inorganic salts in ionic liquids: A review of molecular dynamics simulations by Varela, L.M., Méndez-Morales, T., Carrete, J., Gómez-González, V., Docampo-Álvarez, B., Gallego, L.J., Cabeza, O., Russina, O.

“…Trying to contribute to an overall picture of solvation in ionic liquids, we report a review of the main recent results in the field of molecular dynamics…”
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How does lithium nitrate dissolve in a protic ionic liquid? by Russina, O., Caminiti, R., Méndez-Morales, T., Carrete, J., Cabeza, O., Gallego, L.J., Varela, L.M., Triolo, A.

“…The structural properties of a mixture of ethylammonium nitrate (EAN), a protic ionic liquid, and lithium nitrate are explored using X-ray diffraction and…”
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Molecular hydrogen uptake by zigzag graphene nanoribbons doped with early 3d transition-metal atoms by Lebon, A., Carrete, J., Longo, R.C., Vega, A., Gallego, L.J.

“…We performed ab initio density-functional calculations to investigate the structural, electronic and magnetic properties of nanostructures comprising…”
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Static structure, microscopic dynamics and electronic properties of the liquid Bi–Pb alloy. An ab initio molecular dynamics study by Souto, J., Alemany, M.M.G., Gallego, L.J., González, L.E., González, D.J.

“…We perform an ab initio molecular dynamics study of the static, dynamic and electronic properties of the liquid Bi x Pb 1− x alloy at three concentrations,…”
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Li-decorated BC3 nanopores: Promising materials for hydrogen storage by Cabria, I., Lebon, A., Torres, M.B., Gallego, L.J., Vega, A.

“…In the quest of new absorbent for hydrogen storage, we investigate the capacities of slit pores formed by two BC3 sheets decorated with Li atoms. Their…”
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Ab initio study of lithium decoration of popgraphene and hydrogen storage capacity of the hybrid nanostructure by Álvarez-Zapatero, P., Herrero, A., Lebon, A., Gallego, L.J., Vega, A.

“…The successful realization of extended ‘5-5-8’ line defects in graphene in a controlled way has suggested the possible formation of a new 2D carbon allotrope…”
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Hydrogen storage capacity of Li-decorated borophene and pristine graphene slit pores: A combined ab initio and quantum-thermodynamic study by Cabria, I., Lebon, A., Torres, M.B., Gallego, L.J., Vega, A.

“…[Display omitted] •Li-decorated borophene slit pores are promising materials for hydrogen storage.•Combined DFT and quantum-thermodynamic study outperforms…”
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Li-decorated Pmmn8 phase of borophene for hydrogen storage. A van der Waals corrected density-functional theory study by Lebon, Alexandre, Aguilera-Del-Toro, R.H., Gallego, L.J., Vega, A.

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Ab initio study of lithium decoration of popgraphene and hydrogen storage capacity of the hybrid nanostructure by Álvarez-Zapatero, P., Herrero, A., Lebon, Alexandre, Gallego, L.J., Vega, A.

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Amorphization of Ni–Al alloys by fast quenching from the liquid state: a molecular dynamics study by Noya, E.G, Rey, C, Gallego, L.J

“…By means of constant temperature, constant thermodynamic tension molecular dynamics (MD) simulations using the embedded atom model proposed by Voter and Chen,…”
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Usable hydrogen-storage capacities of Li-decorated borophene nanopores in charge-discharge cycles by Lebon, A., Calvez, B., Torres, M.B., Gallego, L.J., Vega, A.

“…By combining density-functional theory and a quantum-thermodynamic model, we compute the usable hydrogen storage capacities of slit pores formed by two…”
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Ti-decorated zigzag graphene nanoribbons for hydrogen storage. A van der Waals-corrected density-functional study by Lebon, Alexandre, Carrete, J., Gallego, L.J., Vega, A.

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Molecular hydrogen uptake by zigzag graphene nanoribbons doped with early 3d transition-metal atoms by Lebon, Alexandre, Carrete, J., Longo, R.C., Vega, A., Gallego, L.J.

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Pseudolattice theory of charge transport in ionic solutions: Corresponding states law for the electric conductivity by Varela, L.M., Carrete, J., García, M., Gallego, L.J., Turmine, M., Rilo, E., Cabeza, O.

“…A statistical mechanical framework for charge transport in ionic liquid–solvent mixtures based on the existence of a statistical lattice structure…”
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Microcanonical equations obtained from the Tsallis entropy by Carrete, J., Varela, L.M., Gallego, L.J.

“…Microcanonical equations for some of the most usual thermodynamic properties of a system, suitable for molecular dynamics simulations, are derived from the…”
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Ab initio calculations for p-type doped bulk indium phosphide by Alemany, M.M.G., Huang, Xiangyang, Tiago, Murilo L., Gallego, L.J., Chelikowsky, James R.

“…The impurity state responsible for current flow in zinc-doped indium phosphide is characterized through first-principles calculations based on a real-space…”
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Magnetic coupling in the cluster Fe 2Mn 4 : A fully unconstrained density-functional study by Longo, R.C., Noya, E.G., Vega, A., Gallego, L.J.

“…Ab initio calculations using the fully unconstrained magnetization option of the density-functional computation package SIESTA predict that groundstate Fe 2Mn…”
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Magnetic coupling in the cluster Fe2Mn4 : A fully unconstrained density-functional study by LONGO, R. C, NOYA, E. G, VEGA, A, GALLEGO, L. J

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