Browsing Kjemisk institutt by Author "Dundas, Karen Oda Hjorth Minde"

Now showing items 1-1 of 1

  • Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model 
    Dundas, Karen Oda Hjorth Minde; Beerepoot, Maarten T. P.; Ringholm, Magnus; Reine, Simen Sommerfelt; Bast, Radovan; List, Nanna Holmgaard; Kongsted, Jacob; Ruud, Kenneth; Olsen, Jógvan Magnus Haugaard (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2021)
    We present a fully analytic approach to calculate infrared (IR) and Raman spectra of molecules embedded in complex molecular environments modeled using the fragment-based polarizable embedding (PE) model. We provide the ...