Now showing items 1-9 of 9

  • Kumar, Chandan; Fliegl, Heike; Jensen, Frank; Teale, Andrew M.; Reine, Simen Sommerfelt; Kjærgaard, Thomas (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
    An extension of the formulation of the atomic‐orbital‐based response theory of Larsen et al., JCP 113, 8909 (2000) is presented. This new framework has been implemented in LSDalton and allows for the use of Kohn‐Sham ...
  • Molina, Vanessa; Rauhalahti, Markus; Hurtado, John; Fliegl, Heike; Sundholm, Dage; Munoz-Castro, Alvaro (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2017)
    [trans-Cu(μ-OH)(μ-dmpz)]6 (1) exhibits six Cu(II) centers effectively coupled through a ligand mediated mechanism leading to a diamagnetic ground state over a wide temperature range. Here we investigate further magneto-structural ...
  • Valiev, Rashid R.; Fliegl, Heike; Sundholm, Dage (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
    Aromatic properties of two recently synthesized dithienothiophene-bridged (DTT) [34]octaphyrins have been investigated by calculating magnetically induced current densities and vertical excitation energies. These intriguing ...
  • Valiev, Rashid R.; Fliegl, Heike; Sundholm, Dage (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2017)
    Magnetizabilities and magnetically induced ring-current strength susceptibilities have been calculated at the Hartree–Fock, density functional theory and second order Møller–Plesset levels for a number of antiaromatic ...
  • Valiev, Rashid R.; Benkyi, Isaac; Konyshev, Yuri V.; Fliegl, Heike; Sundholm, Dage (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
    Magnetically induced current densities and ring-current pathways have been calculated at density functional theory (DFT) and second-order Møller–Plesset perturbation theory (MP2) levels of theory for a set of expanded ...
  • Nishiyama, Akihide; Fukuda, Masaya; Mori, Shigeki; Furukawa, Ko; Fliegl, Heike; Furuta, Hiroyuki; Shimizu, Soji (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
    5,15‐Dioxaporphyrin was synthesized for the first time by a nucleophilic aromatic substitution reaction of a nickel bis(α,α′‐dibromodipyrrin) complex with benzaldoxime, followed by an intramolecular annulation of the ...
  • Wirz, Lukas Nico; Dimitrova, Maria; Fliegl, Heike; Sundholm, Dage (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
    The topology of twisted molecular rings is characterized by the linking number, which is equal to the sum of the twist—a local property of the molecular frame—and the writhe—a global parameter, which represents the bending ...
  • Valiev, Rashid R.; Fliegl, Heike; Sundholm, Dage (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2017)
    Magnetic and spectroscopic properties of a number of formally antiaromatic carbaporphyrins, carbathiaporphyrins and isophlorins with 4n π electrons have been investigated at density functional theory and ab initio levels ...
  • Kumar, Chandan; Fliegl, Heike; Sundholm, Dage (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2017)
    Magnetically induced ring-current strength susceptibilities and nucleus independent chemical shifts (NICS) have been studied for 15 single-ring aromatic, antiaromatic, and nonaromatic molecules. The current densities have ...