Publikationen in Zusammenarbeit mit Forschern von Universidade Do Porto (7)

2024

  1. Size Matters: A Computational Study of Hydrogen Absorption in Ionic Liquids

    Journal of Chemical Information and Modeling, Vol. 64, Núm. 1, pp. 164-177

  2. Thermodynamic Study of Alkylsilane and Alkylsiloxane-Based Ionic Liquids

    Journal of Physical Chemistry B, Vol. 128, Núm. 15, pp. 3742-3754

2023

  1. Deep ensembles vs committees for uncertainty estimation in neural-network force fields: Comparison and application to active learning

    Journal of Chemical Physics, Vol. 158, Núm. 20

  2. Interfacial structure of protic and aprotic ionic liquid-DMSO-Li salt mixtures near charged and neutral electrodes: A Molecular Dynamics study

    Journal of Molecular Liquids, Vol. 386

  3. Ionic liquid/metal salt mixtures at the graphene interface: A density functional theory approach

    Journal of Molecular Liquids, Vol. 392

  4. Mixtures of ethylammonium nitrate and ethylene carbonate: Bulk and interfacial analysis

    Journal of Molecular Liquids, Vol. 385

2018

  1. 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