Sökning: "broken-symmetry state"

Hittade 5 avhandlingar innehållade orden broken-symmetry state.

  1. 1. Core Level Spectroscopy of Water and Ice

    Författare :Dennis Nordlund; Anders Nilsson; Martin Wolf; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; x-ray adsorption spectroscopy; photoemission spectroscopy; x-ray photoelectron spectroscopy; platinum; x-ray emission spectroscopy; density functional theory; hydrogen-bonded; H-bond; water; ice; electronic structure; excited state dynamics; proton dynamics; water adsorption; liquid water; Physics; Fysik;

    Sammanfattning : A core level spectroscopy study of ice and water is presented in this thesis. Combining a number of experiments and spectrum calculations based on density functional theory, changes in the local valence electronic structure are shown to be sensitive to the local H-bonding configurations. LÄS MER

  3. 2. Computational Studies of Nitrogenase

    Författare :Lili Cao; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; nitrogenase; QM MM; quantum refinement; FeMo cluster; E4 state; N2 binding; V-nitrogenase; P-cluster; S2B dissociation; broken-symmetry state; homocitrate; DFT; protonation state; disorder; ComQumX-2QM;

    Sammanfattning : AbstractNitrogenase is the only enzyme that can convert the inert nitrogen molecule to ammonia, so that it can be used for biomass production and in biosynthetic pathways. It contains a complicated acitve site, composed of eight metal ions, nine sulfur ions and one carbide ion (the FeMo cluster). LÄS MER

  4. 3. Theoretical Study of the Electronic Factor in Electron Transfer Reactions

    Författare :Manuel Braga; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : The electronic factor D is calculated for a number of organic and biological electron transfer systems. Quantum chemical methods at different levels of accuracy are used: ab initio Hartree-Fock, broken-symmetry, and correlation-corrected methods such as multiconfigurational second-order perturbation theory, and also the semiempirical CNDO/S method for very large systems. LÄS MER

  5. 4. Vortex-matter in Multi-component Superconductors

    Författare :Johan Carlström; Mats Wallin; Vladimir Krasnov; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Superconductivity;

    Sammanfattning : The topic of this thesis is vortex-physics in multi component Ginzburg- Landau models. These models describe a newly discovered class of supercon- ductors with multiple superconducting gaps, and posses many properties that set them apart from single component models. LÄS MER

  7. 5. Multicomponent superconductivity : Vortex matter and phase transitions

    Författare :Johan Carlström; Egor Babaev; Leo Radzihovsky; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Superconductivity; Ginzburg Landau; field theory; Iron pnictide;

    Sammanfattning : The topic of this thesis is vortex-physics in multi component Ginzburg- Landau models. These models describe a newly discovered class of super- conductors with multiple superconducting gaps, and possess many properties that set them apart from single component models. LÄS MER