Search for dissertations about: "density functional theory platinum"

Showing result 1 - 5 of 16 swedish dissertations containing the words density functional theory platinum.

  1. 1. The many-electron energy in density functional theory : from exchange-correlation functional design to applied electronic structure calculations

    Author : Rickard Armiento; Göran Grimvall; Jens K. Nörskov; KTH; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; Physics; Fysik;

    Abstract : Att förutsäga egenskaper hos material och kemiska system är en viktig komponent för teoretisk och teknisk utveckling i fysik, kemi och biologi. Ett systems egenskaper styrs till stor del av dess elektrontillstånd. Datorprogram som baseras på täthetsfunktionalsteori kan beskriva elektronkonfigurationer mycket noggrant. READ MORE

  2. 2. Core Level Spectroscopy of Water and Ice

    Author : Dennis Nordlund; Anders Nilsson; Martin Wolf; Stockholms universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; 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;

    Abstract : 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. READ MORE

  3. 3. Quantum Chemical Studies of Chemotherapeutic Drug Cisplatin : Activation and Binding to DNA

    Author : Johan Raber; David van der Spoel; Paolo Carloni; Uppsala universitet; []
    Keywords : Quantum chemistry; cisplatin; quantum chemistry; DNA; density functional theory; activation; JM118; substitution reaction; Platinum; guanine; adenine; cytostatic drug; aquation; anation; activation; Kvantkemi;

    Abstract : The serendipitous discovery of the potent cytotoxic properties of cisplatin brought about a revolution in the treatment of certain types of cancer, but almost fifty years later, there still remain unknown areas in the chemistry of cisplatin. There are questions regarding which form of the drug reaches its DNA target, or why certain DNA sequences are more preferred than others for reaction with cisplatin. READ MORE

  4. 4. Catalytic Water Production from First-Principles Calculations

    Author : Gustav Karlberg; Chalmers University of Technology; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; platinum; Monte Carlo; first-principles; hydroxyl; transition metals; density functional theory DFT ; Metropolis; oxygen; water; water production reaction; hydrogen;

    Abstract : The main subject of this thesis is the catalytic water production reaction on metal surfaces. This reaction is of great current interest due to its importance in fuel cells, a clean and efficient way to convert chemical energy into electrical. READ MORE

  5. 5. Methane oxidation over palladium oxide. From electronic structure to catalytic conversion

    Author : Maxime van den Bossche; Chalmers University of Technology; []
    Keywords : NATURVETENSKAP; NATURVETENSKAP; TEKNIK OCH TEKNOLOGIER; NATURAL SCIENCES; NATURAL SCIENCES; ENGINEERING AND TECHNOLOGY; core-level spectroscopy; heterogeneous catalysis; PdO 101 ; palladium oxide; methane oxidation; microkinetic modelling; density functional theory;

    Abstract : Understanding how catalysts work down to the atomic level can provide ways to improve chemical processes on which our contemporary economy is heavily reliant. The oxidation of methane is one such example, which is important from an environmental point of view. READ MORE