Propiedades Nanométricas de la Materia
Publicaciones (136) Publicaciones en las que ha participado algún/a investigador/a
2024
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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
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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
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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
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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
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Li-decorated BC3 nanopores: Promising materials for hydrogen storage
International Journal of Hydrogen Energy, Vol. 57, pp. 26-38
2023
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A deep learning framework to emulate density functional theory
npj Computational Materials, Vol. 9, Núm. 1
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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
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Adsorption of silanediol-like molecules on TiO2 nano-clusters: A density-functional-theoretic study
Journal of Physics and Chemistry of Solids, Vol. 183
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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
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Magnetic order and magnetic anisotropy in two-dimensional ilmenenes
Nanoscale Advances, Vol. 5, Núm. 10, pp. 2813-2819
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Rhenium(I) bromo tricarbonyl complexes from anthracenyl derivatized ligands
Polyhedron, Vol. 239
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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
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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
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Theoretical study of structural, electronic and magnetic properties of Co clusters embedded in an Ag matrix
Solid State Communications, Vol. 372
2022
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Assessment of density functional approximations for N2 and CO2 physisorption on benzene and graphene
Journal of Computational Chemistry, Vol. 43, Núm. 21, pp. 1403-1419
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Concentric Spherical Neural Network for 3D Representation Learning
Proceedings of the International Joint Conference on Neural Networks
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First principles determination of static, dynamic and electronic properties of some liquid 4d transition metals near melting
International Journal of Refractory Metals and Hard Materials, Vol. 107
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Grand Canonical Monte Carlo simulations of the hydrogen storage capacities of slit-shaped pores, nanotubes and torusenes
International Journal of Hydrogen Energy, Vol. 47, Núm. 23, pp. 11916-11928
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Vapor-Phase Infiltration of Polymer of Intrinsic Microporosity 1 (PIM-1) with Trimethylaluminum (TMA) and Water: A Combined Computational and Experimental Study
Journal of Physical Chemistry B, Vol. 126, Núm. 31, pp. 5920-5930