Sökning: "Joel Creutzberg"

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1. 1. Extending relativistic linear response theory to address solvent effects

   Författare :Joel Creutzberg; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Response theory; Polarizable embedding; Complex Polarization Propagator; Relativistic effects;

   Sammanfattning : The central aim of this thesis is to derive, implement and test new methods to calculate various types of spectroscopies of compounds containing heavy elements in an aqueous environment. Methods that can target such systems have to consider the following:(i) It is crucial to take relativistic effects into account. LÄS MER