Sökning: "Olav Vahtras"
Visar resultat 1 - 5 av 12 avhandlingar innehållade orden Olav Vahtras.
1. Linear and non-linear response theory with molecular applications
Sammanfattning : .... LÄS MER
2. Theoretical Studies on Magnetic and Photochemical Properties of Organic Molecules
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
3. Theoretical studies on molecular magnetic properties
Sammanfattning : .... LÄS MER
4. Optical and Magnetic Properties of Copper(II) Compounds
Sammanfattning : This thesis encloses quantum chemical calculations and applications of a response function formalism recently implemented within the framework of density functional theory. The optical and magnetic properties of copper(II) molecular systems are the main goal of this work. LÄS MER
5. Atomic decomposition of molecular properties
Sammanfattning : In this thesis, new methodology of computing properties aimed for multipleapplications is developed. We use quantum mechanics to compute propertiesof molecules, and having these properties as a basis, we set up equations basedon a classical reasoning. LÄS MER