Argitalpenak (28) Beatriz Gonzalez Del Rio argitalpenak

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

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

2022

  1. Concentric Spherical Neural Network for 3D Representation Learning

    Proceedings of the International Joint Conference on Neural Networks

  2. 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

2020

  1. An Efficient Deep Learning Scheme to Predict the Electronic Structure of Materials and Molecules: The Example of Graphene-Derived Allotropes

    Journal of Physical Chemistry A, Vol. 124, Núm. 45, pp. 9496-9502

  2. Depth-dependent dynamics of liquid metal surfaces with first principles simulations

    Acta Materialia, Vol. 198, pp. 281-289

  3. Deuterium addition to liquid Li-Sn alloys: Implications for plasma-facing applications

    Nuclear Fusion, Vol. 60, Núm. 1

  4. First principles determination of some static and dynamic properties of the liquid 3d transition metals near melting

    Condensed Matter Physics, Vol. 23, Núm. 2, pp. 1-12

  5. First principles study of liquid uranium at temperatures up to 2050 K

    Journal of Physics Condensed Matter, Vol. 32, Núm. 30

  6. Neutron Brillouin scattering and ab initio simulation study of the collective dynamics of liquid silver

    Physical Review B, Vol. 102, Núm. 5

  7. Properties of bulk liquid Pd and Pt and their free liquid surface studied with first principles techniques

    Modelling and Simulation in Materials Science and Engineering, Vol. 28, Núm. 4

  8. Structure and dynamics of the liquid 3d transition metals near melting. An ab initio study

    Journal of Physics Condensed Matter, Vol. 32, Núm. 21

2019

  1. Properties of fusion-relevant liquid Li-Sn alloys: An ab initio molecular-dynamics study

    Nuclear Materials and Energy, Vol. 18, pp. 326-330

2018

  1. Orbital-free density functional theory for materials research

    Journal of Materials Research, Vol. 33, Núm. 7, pp. 777-795

  2. Orbital-free density functional theory simulation of collective dynamics coupling in liquid Sn

    Journal of Chemical Physics, Vol. 149, Núm. 9

2017

  1. Ab initio study of intrinsic profiles of liquid metals and their reflectivity

    EPJ Web of Conferences

  2. Ab initio study of several static and dynamic properties of bulk liquid Ni near melting

    Journal of Chemical Physics, Vol. 146, Núm. 3

  3. Dynamic properties of liquid Ni revisited

    EPJ Web of Conferences

  4. First principles determination of static, dynamic and electronic properties of liquid Ti near melting

    Computational Materials Science, Vol. 139, pp. 243-251