Publikationen (138) Publikationen, an denen Forscher/innen teilgenommen haben

2024

  1. Exploring Challenging Properties of Liquid Metallic Systems through Machine Learning: Liquid La and Li4Pb Systems

    Journal of Chemical Theory and Computation, Vol. 20, Núm. 8, pp. 3285-3297

  2. 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

  3. 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

  4. 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

  5. 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

  6. Insights into hydrogen and methane storage capacities: Grand canonical Monte Carlo simulations of SIGSUA

    Journal of Chemical Physics, Vol. 160, Núm. 15

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

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

2023

  1. A deep learning framework to emulate density functional theory

    npj Computational Materials, Vol. 9, Núm. 1

  2. 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

  3. Adsorption of silanediol-like molecules on TiO2 nano-clusters: A density-functional-theoretic study

    Journal of Physics and Chemistry of Solids, Vol. 183

  4. 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

  5. Magnetic order and magnetic anisotropy in two-dimensional ilmenenes

    Nanoscale Advances, Vol. 5, Núm. 10, pp. 2813-2819

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

    Polyhedron, Vol. 239

  7. 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

  8. 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

  9. Theoretical study of structural, electronic and magnetic properties of Co clusters embedded in an Ag matrix

    Solid State Communications, Vol. 372

2022

  1. 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

  2. Concentric Spherical Neural Network for 3D Representation Learning

    Proceedings of the International Joint Conference on Neural Networks

  3. 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

  4. 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