Listar1. Investigación por tema "Density functional theory"
Mostrando ítems 1-3 de 3
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Applications of density functional theory (DFT) to investigate the structural, spectroscopic and magnetic properties of lanthanide(III) complexes
(Bentham Science, 2011)[Abstract] Density functional theory (DFT) has become a general tool to investigate the structure and properties of complicated inorganic molecules, such as lanthanide(III) coordination compounds, due to the high accuracy ... -
Ionic liquid/metal salt mixtures at the graphene interface: A density functional theory approach
(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
(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) ...