Blar i forfatter Doktorgradsavhandlinger (NT-fak) "Dundas, Karen Oda Hjorth Minde"
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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 ...