Blar i forfatter "Dundas, Karen Oda Hjorth Minde"

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    • 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; Peer reviewed, 2021-05-19)
      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 theory for the calculation of analytic second-order geometric derivatives of molecular energies and first-order geometric derivatives of electric dipole moments and dipole–dipole ...

    • Vibrational spectroscopy beyond the harmonic approximation with the Polarizable Embedding model 

      Dundas, Karen Oda Hjorth Minde (Doctoral thesis; Doktorgradsavhandling, 2021-02-23)
      In order to efficiently and accurately calculate vibrational properties for solvated systems, a theoretical framework for combining response theory with the Polarizable Embedding model (PE) has been derived and implemented, and is presented in this thesis. An open-ended recursive formalism is utilized through the implementation in OpenRSP, allowing energy-derivatives to be calculated analytically ...