Blar i forfatter Doktorgradsavhandlinger (NT-fak) "Beerepoot, Maarten T. P."
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Calculating molecular properties in realistic environments
Beerepoot, Maarten T. P. (Doctoral thesis; Doktorgradsavhandling, 2016-05-13)This thesis focuses on how absorption properties of molecules are influenced by their environment and how this can be calculated accurately. Calculations have been performed with a polarizable embedding (PE) multiscale model. The environment is described classically by charges and electric multipoles for the permanent electrostatics and polarizabilities for polarization interactions. Density-functional ...