ListarMesturas por tema "Density functional theory"

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

      Rodríguez-Fernández, Carlos Damián; Rivera-Pousa, Alejandro; Otero-Mato, José M.; Zhour, Kazem; Montes-Campos, Hadrián; Méndez-Morales, Trinidad; Varela, Luis M. (Elsevier, 2023)
      [Abstract] The interaction of graphene sheets with metal cations is very relevant because of the modifications that are induced in the electrochemical properties of the 2D material. Ionic liquids are a promising kind of ...

    • Structure, Dynamics and Ionic Conductivities of Ternary Ionic Liquid/Lithium Salt/DMSO Mixtures 

      Martínez-Crespo, Pablo; Otero-Lema, Martín; Cabeza, Óscar; Montes Campos, Hadrián; Varela, Luis M. (Elsevier, 2022-04-28)
      [Abstract] In this paper we report classical Molecular Dynamics and ab initio Density Functional Theory simulations of the structure and single particle dynamics of ternary mixtures of a protic (ethylammonium nitrate, EAN) ...