Search for dissertations about: "Sten Lunell"

Showing result 1 - 5 of 9 swedish dissertations containing the words Sten Lunell.

  1. 1. The spin degeneracy problem in self-consistent field methods

    Author : Sten Lunell; Uppsala universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP;

    Abstract : .... READ MORE

  2. 2. Theoretical Photochemistry : Halogenated Arenes, Phytochromobilin, Ru(II)polypyridyl complexes and 6-4 photoadducts

    Author : Anders Borg; Sten Lunell; Hans Karlsson; Luis Serrano-Andrés; Uppsala universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; Quantum Chemistry; Halogenated Arenes; Phytochromobilin; Phytochrome; Ruthenium; 6-4 photoadducts; Photochemistry; Kvantkemi; Quantum chemistry; Kvantkemi;

    Abstract : This thesis presents Quantum Chemical calculations on the Photochemistry of Halogenated benzenes, Phytochromobilin, Ruthenium Polypyridyl complexes and 6-4 photoadducts in DNA. The work is focused on improving the understanding of a number of experimentally observed photochemical processes in these systems. READ MORE

  3. 3. Lowcoordinated Silicon and Hypercoordinated Carbon : Structure and Stability of Silicon Analogs of Alkenes and Carbon Analogs of Silicates

    Author : Anders M. Eklöf; Henrik Ottosson; Sten Lunell; Thomas Müller; Uppsala universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; silenes; zwitterionic silenes; silenolates; reverse polarization; natural resonance theory; hypervalent carbon; hypercoordinated carbon; thermolysis; lowcoordinated silicon; Organic chemistry; Organisk kemi;

    Abstract : Quantum chemical studies on lowcoordinated group 14-16 compounds have been performed. This thesis focuses particularly on silenes influenced by reverse Siδ-=Cδ+ bond polarization. Hypercoordinated carbon compounds are also studied. READ MORE

  4. 4. Quantum Chemical Calculations on ESR, Core Excitations, and Isotope Effects in Molecular Systems

    Author : Magnus Jansson; Sten Lunell; Nessima Salhi-Benachenhou; Sven Larsson; Uppsala universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; Kvantkemi; Quantum chemistry; Kvantkemi;

    Abstract : In this thesis, quantum chemical calculations are undertaken mostly in order to interpret experimental results, but also to learn about computational techniques, their performance and their limitations. In paper I, the ionization-cleavage process of alkenes is investigated and two pathways are followed, one of initial cleavage and subsequent ionization and on the opposite, the other one of initial ionization and subsequent cleavage. READ MORE

  5. 5. Modelling Chemical Reactions : Theoretical Investigations of Organic Rearrangement Reactions

    Author : Per-Erik Larsson; Sten Lunell; Nessima Salhi-Benachenhou; Olle Matsson; Osvaldo Goscinski; Ian H. Williams; Uppsala universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; Kvantkemi; Quantum chemistry; Kvantkemi; Quantum Chemistry; Kvantkemi;

    Abstract : Chemical reactions are ubiquitous and very important for life and many other processes taking place on earth. In both theoretical and experimental studies of reactivity a transition state is often used to rationalise the outcome of such studies. READ MORE