Browsing Faculty of Natural and Agricultural Sciences by Subject "Molecular modelling"

Now showing items 1-3 of 3

    • Experimental and DFT investigation of the 1-octene metathesis reaction mechanism with the Grubbs 1 precatalyst 

      Jordaan, M.; Van Helden, P.; Van Sittert, C.G.C.E.; Vosloo, H.C.M. (Elsevier, 2006)
      Using density functional theory the metathesis reactions of 1-octene in the presence of Grubbs 1 [RuCl2(PCy3)2( CHPh)] is investigated. At the GGA-PW91/DNP level, the complete geometry optimization and the activation ...

    • Molecular modelling of tantalum in an aqueous phase 

      Ungerer, M.J.; Van Sittert, C.G.C.E.; Van der Westhuizen, D.J.; Krieg, H.M. (SAIMM, 2017)
      The transition metals tantalum (Ta) and niobium (Nb) are of significant importance, for example in the nuclear energy sector where they are used as cladding materials, as well as in capacitors and specialized materials. For ...

    • Molecular modelling of the hydrolysis of tantalum and niobium pentafluoride 

      Ungerer, Marietjie J.; Van der Westhuizen, Derik J.; Krieg, Henning M.; Van Sittert, Cornelia G.C.E. (Trans Tech Publications, 2014)
      Tantalum (Ta) and niobium (Nb) are two metals with similar chemical and physical properties and are found together in nature. One form of Ta is tantalum pentafluoride, which is stable in reducing environments, is corrosive ...