ListarDepartamento de Química Inorgánica e Ingeniería Química por tema "Density functional theory (DFT)"
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Olivine-Type MgMn0.5Zn0.5SiO4 Cathode for Mg-Batteries: Experimental Studies and First Principles Calculations
(Wiley, 2023)Magnesium driven reaction in olivine-type MgMn0.5Zn0.5SiO4 structure is subject of study by experimental tests and density functional theory (DFT) calculations. The partial replacement of Mn in Oh sites by other divalent ...