Browsing Artikler, rapporter og annet (kjemi) by Author "Pecul, Magdalena"

Now showing items 1-3 of 3

    • Electronic circular dichroism of fluorescent proteins: A computational study 

      Pikulska, Anna; Steindal, Arnfinn Hykkerud; Beerepoot, Maarten; Pecul, Magdalena (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-02-03)
      The electronic circular dichroism (ECD) properties of the green fluorescent protein and other fluorescent proteins have been calculated with density functional theory. The influence of different embedding models on the ECD signal of the chromophore has been investigated by modeling the protein environment by the polarizable continuum model (QM/PCM), by the polarizable embedding model (PE-QM/MM), by ...

    • The optical activity of beta, gamma-enones in ground and excited states using circular dichroism and circularly polarized luminescence 

      Pecul, Magdalena; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2011)
      The circularly polarized luminescence (CPL) and electronic circular dichroism (CD) spectroscopic parameters corresponding to the n ← π* and n → π* transitions, respectively, have been calculated for selected β,γ-enones using density functional theory. For the smallest β,γ-enone, (1R,4R)-bicyclo[2.2.1]hept-5-en-2-one (norbornenone), coupled-cluster calculations have also been carried out. The ...

    • Vibrational Corrections to NMR Spin-Spin Coupling Constants from Relativistic Four-Component DFT Calculations 

      Jakubowska, Katarzyna; Pecul, Magdalena; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2022-09-22)
      Zero-point vibrational (ZPV) corrections to the nuclear spin–spin coupling constants have been calculated using four-component Dirac–Kohn–Sham DFT for H<sub>2</sub>X (where X = O, S, Se, Te, Po), XH<sub>3</sub> (where X = N, P, As, Sb, Bi), and XH<sub>4</sub> (where X = C, Si, Ge, Sn, and Pb) molecules and for HC≡CPbH<sub>3</sub>. The main goal was to study the influence of relativistic effects on ...