ListarQFA_Articles por tema "BaMoO4"

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    • openAccess   Computational procedure to an accurate DFT simulation to solid state systems 

      Gomes, Eduardo O.; da Silva Lopes Fabris, Guilherme; Ferrer, Mateus M.; Motta, Fabiana Villela; Bomio, Mauricio; Andres, Juan; Longo, Elson; Sambrano, Julio Elsevier (2019-12)
      The density functional theory has become increasingly common as a methodology to explain the properties of crystalline materials because of the improvement in computational infrastructure and software development to perform ...