Browsing by Subject "DFT calculations"

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    • Article  

      Surface mechanism of the boron adsorption on alumina in aqueous solutions 

      Demetriou, Antri; Pashalidis, Ioannis; Nicolaides, Athanassios V.; Kumke, M. U. (2013)
      The adsorption of boron (boric acid) from aqueous solutions on alumina has been investigated at pH 8.0, I = 0.1 M NaClO4, T = 22 ± 3°C, and under normal atmospheric conditions. The characterization of the adsorbed species ...
    • Article  

      Synthesis, experimental and theoretical investigation of a new type nickel dithiolene complex 

      Soras, Georgios; Psaroudakis, Nikolas; Manos, Manolis J.; Tasiopoulos, Anastasios J.; Liakos, D. G.; Mousdis, Georgios A. (2013)
      A new nickel complex with an extended multisulfur dithiolene ligand, [Ni(dmeodddt)2] (dmeodddt = 5,6-dimethoxy-5,6-dihydro-1,4-dithiine-2, 3-dithiolate), has been synthesized and characterized by IR, Raman, UV-Vis and NMR ...