Search for dissertations about: "EPR spin Hamiltonian parameters"

Found 3 swedish dissertations containing the words EPR spin Hamiltonian parameters.

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

4. 2. Density functional studies of EPR and NMR parameters of paramagnetic systems

   Author : Lyudmyla G. Telyatnyk; Olav Vahtras; Martin Kaupp; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; spin-restricted DFT; restricted-unrestricted approach; EPR spin Hamiltonian parameters; NMR spin Hamiltonian parameters; Bioorganic chemistry; Bioorganisk kemi;

   Abstract : Experimental methods based on the magnetic resonance phenomenon belong to the most widely used experimental techniques for investigations of molecular and electronic structure. The difficulty with such experiments, usually a proper interpretation of data obtained from high-resolution spectra, opens new challenges for pure theoretical methods. READ MORE

5. 3. Density Functional Theory for EPR and NMR Spin Hamiltonian Parameters

   Author : Zilvinas Rinkevicius; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; DFT; EPR; NMR; response theory; Theoretical chemistry; Teoretisk kemi;

   Abstract : .... READ MORE