Sökning: "Bogdan Frecus"

Hittade 1 avhandling innehållade orden Bogdan Frecus.

1. 1. Theoretical studies of EPR parameters of spin-labels incomplex environments

   Författare :Bogdan Frecus; Hans Ågren; Chiara Cappelli; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; EPR; DFT; spin-labels; QM MM; Breit-Pauli Hamiltonian;

   Sammanfattning : This thesis encloses quantum chemical calculations performed in the framework of density functional response theory for evaluating electron paramagnetic resonance (EPR) spin Hamiltonian parameters of various spin-labels in different environments. These parameters are the well known electronic g-tensor and the nitrogen hyperfine coupling constants, which are extensively explored in this work for various systems. LÄS MER