Search for dissertations about: "DFT Cluster calculations"

Showing result 1 - 5 of 23 swedish dissertations containing the words DFT Cluster calculations.

  2. 1. Infrared and Photoelectron Spectroscopic Studies of Adsorbates on Solid Surfaces: Experiments and DFT Calculations

    Author : Jakob Blomquist; Kemisk fysik; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; magnetic resonance; supraconductors; magnetic and optical properties; electrical; Solid Surfaces; Chemistry; Kemi; Condensed matter:electronic structure; FTIR spectroscopy; DFT Cluster calculations; Anharmonicity; Photoelectron spectroscopy; relaxation; spectroscopy; Kondenserade materiens egenskaper:elektronstruktur; egenskaper elektriska; magnetiska och optiska ; supraledare; magnetisk resonans; spektroskopi; Surface and boundary layery chemistry; Ytkemi; gränsskikt;

    Abstract : In general, the more complex and real a system is, with all its interactions with solvents and contaminations etc., the harder it is to accurately model it and reproduce the experimental results by calculations. READ MORE

  4. 2. Quantum chemical characterization of oxide nanoparticles and interactions on their surfaces

    Author : Marta Galynska; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; cluster models; TiO2 nanoparticles; anatase; rutile; brookite; group-IV oxides; DFT;

    Abstract : Titanium dioxide and related oxide materials have been investigated using density functional theory calculations. Nanocrystalline particles were modelled by a finite cluster approach. READ MORE

  5. 3. Point defects and ion conduction in solid oxides: a first-principles case study of La2Zr2O7

    Author : Joakim Nyman; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; proton; self compensation; hydrogen economy; DFT; La2Zr2O7; acceptor doping; lanthanum zirconate; oxygen vacancy; SOFC; pyrochlore; point defect; trapping; computational methods; solid oxide; charge compensation; first principles; ion conduction; solid oxide fuel cell; ceramic electrolyte; defect cluster; fuel cell; hydrogen;

    Abstract : In the endeavor to attain a clean environment and sustainable energy consumption, the notion of a future hydrogen economy stands out as one of the grandest visions. Striving for this vision, a critical task lies in optimizing the performance of the fuel-cell devices responsible for extracting electric power from the energy stored in hydrogen molecules. READ MORE

  6. 4. Photocatalysis for Indoor Air Cleaning : In situ FTIR and DFT Study of Acetaldehyde Photo-Oxidation on TiO2 and Sulfate-Modified TiO2

    Author : Bozhidar Stefanov; Lars Österlund; Uppsala universitet; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TiO2; acetaldehyde; crotonaldehyde; dimer; adsorption; DFT; FTIR; photocatalysis; micro-kinetic modeling; acid–base properties; surface functionalization; Solid State Physics; Fasta tillståndets fysik; Materialvetenskap; Materials Science;

    Abstract : Acetaldehyde is among the group of VOC’s causing the so-called "sick building" syndrome. WHO has estimated that this problem, related to the indoor air-quality, affects one third of all buildings worldwide. TiO2 is an attractive material for the photocatalytic removal of VOC’s in the indoor environment. READ MORE

  7. 5. Computational Studies of Metalloenzymes

    Author : Magne Torbjörnsson; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Metalloenzymes; QM MM; DFT;

    Abstract : Enzymes are involved in most reactions in nature. They are important both for the understanding of biological life and for reactions of industrial interest, e.g. in the production of artificial fertilizers, the production of biomass or biofuels. READ MORE