Search for dissertations about: "Chiara Cappelli"

Found 1 swedish dissertation containing the words Chiara Cappelli.

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

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

   Abstract : 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. READ MORE