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    • DFT models of molecular species in carbonate molten salts 

      Carper, W. Robert; Wahlbeck, Phillip G.; Griffiths, Trevor R. (American Chemical Association, 2012-05-10)
      Raman spectra of high temperature carbonate melts are correlated with carbonate species modeled at 923 K using B3LYP/(6-311+G(2d,p)) density functional calculations. Species that are theoretically stable at 923 K include ...