Now showing items 246-247 of 247

    • X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac–Kohn–Sham density matrix 

      Kadek, Marius; Konecny, Lukas; Gao, Bin; Repisky, Michal; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-08-07)
      The solution of the Liouville–von Neumann equation in the relativistic Dirac–Kohn–Sham density matrix formalism is presented and used to calculate X-ray absorption cross sections. Both dynamical relaxation effects and spin–orbit corrections are included, as demonstrated by calculations of the X-ray absorption of SF6 near the sulfur L2,3-edges. We also propose an analysis facilitating the interpretation ...
    • β-Octabromo- and β-Octakis(trifluoromethyl)isocorroles: New Sterically Constrained Macrocyclic Ligands 

      Kolle, Ekaney Thomas; Beavers, Christine M.; Gagnon, Kevin J.; Ghosh, Abhik (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-05-26)
      Presented herein is a study of the acid-induced demetalation of two sterically hindered copper corroles, Cu b-octabromomeso-triphenylcorrole (Cu[Br8TPC]) and b-octakis(trifluoromethyl)-meso-tris(p-methoxyphenyl)corrole (Cu[(CF3 )8TpOMePC]). Unlike reductive demetalation, which affords the free-base boctabromocorrole, demetalation of Cu[Br8TPC] under nonreductive conditions (CHCl3 /H2SO4 ) ...