Sökning: "spin-restricted DFT"

Hittade 3 avhandlingar innehållade orden spin-restricted DFT.

1. 1. Density functional studies of EPR and NMR parameters of paramagnetic systems

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

   Sammanfattning : 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. LÄS MER

3. 2. Magnetic Resonance Parameters of Radicals Studied by Density Functional Theory Methods

   Författare :Lyudmyla Telyatnyk; KTH; []
   Nyckelord :electronic g-tensor; hyperfine coupling constant; nuclear shielding tensor; spin restricted DFT; restricted-unrestricted appoach;

   Sammanfattning : The recent state of art in the magnetic resonance area putsforward the electron paramagnetic resonance, EPR, and nuclearmagnetic resonance, NMR, experiments on prominent positions forinvestigations of molecular and electronic structure. A mostdifficult aspect of such experiments is usually the properinterpretation of data obtained from high-resolution spectra,that, however, at the same time opens a great challenge forpure theoretical methods to interpret the spectral features. LÄS MER

4. 3. Theoretical calculations of heavy atom effects in magnetic resonance spectroscopy

   Författare :Corneliu I. Oprea; Hans Ågren; Patrik Norman; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; nuclear spin-spin coupling tensor; nuclear shielding tensor; heavy atom effect; hyperfine coupling tensor; restricted-unrestricted approach; Theoretical chemistry; Teoretisk kemi;

   Sammanfattning : This thesis presents quantum chemical calculations, applications of the response function formalism recently implemented within the framework of density functional theory (DFT) by our research group. The purpose of the calculations is to assess the performance of this perturbative approach to determining heavy atom effects on magnetic resonance parameters. LÄS MER