Now showing items 246-251 of 251

    • Visible-light photocatalytic double C–H Functionalization of indoles: a synergistic experimental and computational study 

      Erdenebileg, Uranbaatar; Demissie, Taye Beyene; Hansen, Jørn H (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-02-21)
      Herein is disclosed a novel visible-light photocatalytic double C–H functionalization of indoles. The reaction affords 2,3-difunctional- ized indoles in up to 84% yield, but the reaction rate depends strongly on electronic substituent effects. Mechanistic DFT studies and control experiments suggest that the secondary functionalization occurs through an independent photocatalytic oxidation ...
    • Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements 

      Bugeanu, Monica; Di Remigio, Roberto; Mozgawa, Krzysztof; Reine, Simen Sommerfelt; Harbrecht, Helmut; Frediani, Luca (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-07-27)
      The simplicity of dielectric continuum models has made them a standard tool in almost any Quantum Chemistry (QC) package. Despite being intuitive from a physical point of view, the actual electrostatic problem at the cavity boundary is challenging: the underlying boundary integral equations depend on singular, long-range operators. The parametrization of the cavity boundary should be molecular- ...
    • A weighted minimum distance using hybridization of particle swarm optimization and Bacterial Foraging 

      Muhammad Fuad, Muhammad Marwan (Journal article; Tidsskriftartikkel; Peer reviewed, 2014)
    • When Optimization Is Just an Illusion 

      Muhammad Fuad, Muhammad Marwan (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      Bio-inspired optimization algorithms have been successfully applied to solve many problems in engineering, science, and economics. In computer science bio-inspired optimization has different applications in different domains such as software engineering, networks, data mining, and many others. However, some applications may not be appropriate or even correct. In this paper we study this phenomenon ...
    • 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 ) ...