Sökning: "Ian Carmichael"

Hittade 1 avhandling innehållade orden Ian Carmichael.

1. 1. Theoretical Studies on Magnetic and Photochemical Properties of Organic Molecules

   Författare :Xing Chen; Olav Vahtras; Zilvinas Rinkevicius; Ian Carmichael; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : The present thesis is concerned with the theoretical studies on magnetic and photochemical properties of organic molecules. The ab initio and first principles theories were employed to investigate the vibrational effects on the isotropic hyperfine coupling constant (HFCC) known as the critical parameter in electron paramagnetic resonance spectrum, the theoretical simulations of the vibronically resolved molecular spectra, the photo-induced reaction mechanism of α-santonin and the spin-forbidden reaction of triplet-state dioxygen with cofactor-free enzyme. LÄS MER