Sökning: "spin-transition"

Hittade 4 avhandlingar innehållade ordet spin-transition.

  1. 1. Light Control using Organometallic Chromophores

    Författare :Johan Henriksson; Patrick Norman; Olav Vahtras; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; organometallic chromophores; two-photon absorption; excited state absorption; excited state dipole moment; four-component formalism; clamping levels; spin-transition; Computational physics; Beräkningsfysik;

    Sammanfattning : The interaction between light and organometallic chromophores has been investigated theoretically in a strive for fast optical filters. The main emphasis is on two-photon absorption and excited state absorption as illustrated in the Jablonski diagram. We stress the need for relativistic calculations and have developed methods to address this issue. LÄS MER

  3. 2. Reaction Mechanisms of Metalloenzymes and Synthetic Model Complexes Activating Dioxygen : A Computational study

    Författare :Valentin Georgiev; Per E.M. Siegbahn; Sam de Visser; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; catalysis; density functional theory; extradiol; intradiol; dioxygenases; oxygen; biomimetic complexes; heme; spin transition; adipic acid; Chemical physics; Kemisk fysik; kvantkemi; Quantum Chemistry;

    Sammanfattning : Quantum chemistry has nowadays become a powerful and efficient tool that can be successfully used for studies of biosystems. It is therefore possibleto model the enzyme active-site and the reactions undergoing into it, as well as obtaining quite accurate energetic profiles. LÄS MER

  4. 3. Challenges in Enzyme Catalysis - Photosystem II and Orotidine Decarboxylase : A Density Functional Theory Treatment

    Författare :Marcus Lundberg; Margareta Blomberg; Per Siegbahn; Jeremy Harvey; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; photosystem II; oxyl radical; manganese systems; orotidine decarboxylase; reaction mechanism; density functional theory; Quantum chemistry; Kvantkemi;

    Sammanfattning : Possibly the most fascinating biochemical mechanism remaining to be solved is the formation of oxygen from water in photosystem II. This is a critical part of the photosynthetic reaction that makes solar energy accessible to living organisms. LÄS MER

  5. 4. Structure-Magnetism Relations in Selected Iron-based Alloys : A New Base for Rare Earth Free Magnetic Materials

    Författare :Johan Cedervall; Martin Sahlberg; Gunnar Svensson; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : Materials for energy applications are of great importance for a sustainable future society. Among these, stronger, lighter and more efficient magnetic materials will be able to aid mankind in many applications for energy conversion, for example generators for energy production, electric vehicles and magnetic refrigerators. LÄS MER