Sökning: "density functional"

Visar resultat 1 - 5 av 784 avhandlingar innehållade orden density functional.

  1. 1. Atomistic modelling of functional solid oxides for industrial applications Density Functional Theory, hybrid functional and GW-based studies

    Detta är en avhandling från Stockholm : KTH

    Författare :Cecilia Århammar; KTH.; [2011]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; density functional theory; oxides; GW; NATURAL SCIENCES Physics Condensed matter physics; NATURVETENSKAP Fysik Kondenserade materiens fysik; NATURAL SCIENCES Physics Condensed matter physics Magnetism; NATURVETENSKAP Fysik Kondenserade materiens fysik Magnetism; NATURAL SCIENCES Physics Condensed matter physics Defects and diffusion; NATURVETENSKAP Fysik Kondenserade materiens fysik Defekter och diffusion;

    Sammanfattning : In this Thesis a set of functional solid oxides for industrial applications have been addressed by first principles and thermodynamical modelling. More specificially, measurable quantities such as Gibbs free energy, geometry and electronic structure have been calculated and compared when possible with experimental data. LÄS MER

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

    Detta är en avhandling från Stockholm : Fysikum

    Författare :Marcus Lundberg; Stockholms universitet.; [2005]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURAL SCIENCES Chemistry Theoretical chemistry Quantum chemistry; NATURVETENSKAP Kemi Teoretisk kemi Kvantkemi; photosystem II; oxyl radical; manganese systems; orotidine decarboxylase; reaction mechanism; density functional theory;

    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

  3. 3. Manganese and Iron Heterodimers and Homodimers in Enzymes : Insights from Density Functional Theory

    Detta är en avhandling från Stockholm : Department of Physics, Stockholm University

    Författare :Katarina Roos; Stockholms universitet.; [2012]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Ribonucleotide reductase; manganese; iron; density functional theory; kemisk fysik; Chemical Physics;

    Sammanfattning : The enzyme ribonucleotide reductase (RNR) catalyzes the reduction of ribonucleotides to deoxyribonucleotides, the building blocks of DNA, and is essential for all organisms. Canonical class I RNR R2 proteins use a diiron cofactor to generate a tyrosyl radical, which is required for catalysis. LÄS MER

  4. 4. Applied density functional theory : calculating structures and energies on ribonucleotide reductase and polycyclic aromatic hydrocarbons

    Detta är en avhandling från Stockholm : Stockholm University

    Författare :Kyung-Bin Cho; [2003]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : .... LÄS MER

  5. 5. Density Functional Theory in Computational Materials Science

    Detta är en avhandling från Uppsala : Acta Universitatis Upsaliensis

    Författare :Jorge Mario Osorio Guillén; Uppsala universitet.; [2004]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physics; Density Functional Theory; High Pressure; Phase Transitions; Elastic Properties; Lithium Batteries; Dilute Magnetic Semiconductors; Fysik; NATURAL SCIENCES Physics; NATURVETENSKAP Fysik;

    Sammanfattning : The present thesis is concerned to the application of first-principles self-consistent total-energy calculations within the density functional theory on different topics in materials science.Crystallographic phase-transitions under high-pressure has been study for TiO2, FeI2, Fe3O4, Ti, the heavy alkali metals Cs and Rb, and C3N4. LÄS MER