Search for dissertations about: "Olav Vahtras"

Showing result 1 - 5 of 12 swedish dissertations containing the words Olav Vahtras.

  2. 1. Linear and non-linear response theory with molecular applications

    Author : Olav Vahtras; Uppsala universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP;

    Abstract : .... READ MORE

  4. 2. Theoretical Studies on Magnetic and Photochemical Properties of Organic Molecules

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

    Abstract : 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. READ MORE

  5. 3. Theoretical studies on molecular magnetic properties

    Author : Xing Chen; Olav Vahtras; Jozef Kowalewski; Sten Lundell; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Teoretisk kemi;

    Abstract : .... READ MORE

  6. 4. Optical and Magnetic Properties of Copper(II) Compounds

    Author : Katia Júlia de Almeida; Olav Vahtras; Santiago Alvarez; KTH; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Bioengineering; Bioteknik;

    Abstract : 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. READ MORE

  7. 5. Atomic decomposition of molecular properties

    Author : Ignat Harczuk; Hans Ågren; Olav Vahtras; Per-Olof Åstrand; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Abstract : 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. READ MORE