Search for dissertations about: "NATURAL SCIENCES Physics Condensed matter physics Electronic structure"

Showing result 1 - 5 of 199 swedish dissertations containing the words NATURAL SCIENCES Physics Condensed matter physics Electronic structure.

  1. 1. First Principles Calculations of Electron Transport and Structural Damage by Intense Irradiation

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Carlos Ortiz; Uppsala universitet.; [2009]
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; Condense matter theory; electronic structure; quasiparticles; GW theory; molecular dynamics; Boltzmann transport; electron transport; impact ionization; structural damage; dielectric response; structural biology; radiation detectors; scintillators; positron emission tommography; NATURAL SCIENCES Physics Condensed matter physics Electronic structure; NATURVETENSKAP Fysik Kondenserade materiens fysik Elektronstruktur; NATURAL SCIENCES Physics Condensed matter physics Semiconductor physics; NATURVETENSKAP Fysik Kondenserade materiens fysik Halvledarfysik; NATURAL SCIENCES Physics Condensed matter physics Biological physics; NATURVETENSKAP Fysik Kondenserade materiens fysik Biologisk fysik; NATURAL SCIENCES Physics Condensed matter physics Critical phenomena phase transitions ; NATURVETENSKAP Fysik Kondenserade materiens fysik Kritiska fenomen fasövergångar ; TECHNOLOGY Materials science Functional materials; TEKNIKVETENSKAP Teknisk materialvetenskap Funktionella material; Materiefysik; Physics of Matter;

    Abstract : First principle electronic structure theory is used to describe the effect of crystal binding on radiation detectors, electron transport properties, and structural damage induced by intense irradiation. A large database containing general electronic structure results to which data mining algorithms can be applied in the search for new functional materials, a case study is presented for scintillator detector materials. READ MORE

  2. 2. The Electronic Structure of Organic Molecular Materials Theoretical and Spectroscopic Investigations

    University dissertation from Uppsala : Uppsala University, Department of Physics and Astronomy

    Author : Iulia Emilia Brumboiu; Uppsala universitet.; [2014]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; materials theory; electronic structure; photoelectron spectroscopy; near-edge X-ray absorption fine structure; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik; Materialvetenskap; Materials Science;

    Abstract : In the present thesis the electronic properties of two organic molecules were studied by means of density functional theory (DFT) in connection to their possible applications in organic photovoltaics and molecular spintronics respectively.The first analysed system is the C60 derivative PCBM extensively used in polymer solar cells for the charge separation process. READ MORE

  3. 3. First Principles Studies on Chemical and Electronic Structures of Adsorbates

    University dissertation from Stockholm : KTH

    Author : Wenhua Zhang; KTH.; [2009]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURAL SCIENCES Chemistry Inorganic chemistry Solid state chemistry; NATURVETENSKAP Kemi Oorganisk kemi Fasta tillståndets kemi; NATURAL SCIENCES Physics Other physics Computational physics; NATURVETENSKAP Fysik Övrig fysik Beräkningsfysik; NATURAL SCIENCES Physics Condensed matter physics Surfaces and interfaces; NATURVETENSKAP Fysik Kondenserade materiens fysik Ytor och mellanytor;

    Abstract : In this thesis, we focus on theoretical study of adsorbates on metal and oxide surfaces that are important for surface chemistry and catalysis. Based on first principles calculations, the adsorption ofCO, NO, NO2, C4H6S2, C22H27SH and other molecules or radicals on nobel metal surfaces (gold and silver) are investigated. READ MORE

  4. 4. Bound by long-range interactions: Molecular crystals and benzene on Cu(111)

    University dissertation from Stockholm : KTH

    Author : Kristian Berland; [2009]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; DFT; diffusion barriers; sparse matter; platonic hydrocarbons; molecular crystals; van der Waals density functional vdW-DF ; van der Waals forces; London-dispersion forces; self-assembly; hexamine; molecular overlayers; electronic structure; Friedel oscillations; soft matter; surface-mediated interactions; physiosorption;

    Abstract : This thesis investigates molecular systems bound by long-range interactions. Westudy molecular crystals held together by van der Waals forces and the physisorption of benzene (Bz) on Cu(111). READ MORE

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

    University dissertation from Gothenburg : Chalmers tekniska högskola

    Author : Maxime van den Bossche; [2017]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; 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