Search for dissertations about: "Density Functional Theory"

Showing result 1 - 5 of 459 swedish dissertations containing the words Density Functional Theory.

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

    University dissertation from Stockholm : Fysikum

    Author : Marcus Lundberg; Stockholms universitet.; [2005]
    Keywords : 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;

    Abstract : 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. READ MORE

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

    University dissertation from Stockholm : Department of Physics, Stockholm University

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

    Abstract : 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. READ MORE

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

    University dissertation from Stockholm : KTH

    Author : Cecilia Århammar; KTH.; [2011]
    Keywords : 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;

    Abstract : 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. READ MORE

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

    University dissertation from Stockholm : Stockholm University

    Author : Kyung-Bin Cho; [2003]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : .... READ MORE

  5. 5. Gradient Corrections to Exchange Energies within Density Functional Theory

    University dissertation from Per-Sverre Svendsen, Dept. of Theoretical Physics, Solvegata 14 A, 22362 LUND

    Author : Per-Sverre Svendsen; [1996]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; thermodynamics; statistical physics; exchange energy; Density functional theory; gradient corrections; classical mechanics; Mathematical and general theoretical physics; response theory.; quantum mechanics; gravitation; relativity; Matematisk och allmän teoretisk fysik; klassisk mekanik; kvantmekanik; relativitet; statistisk fysik; termodynamik; Fysicumarkivet A:1996:Svendsen;

    Abstract : The small-wavector expansions for the first- and second-order exchange energy kernels (second-and third-order functional density derivatives of the exchange energy) have been investigated. Expansion coefficients are found, both in the case of a statically screened Coulomb interaction and a 'bare' interaction. READ MORE