Sökning: "localized electronic transitions"

Visar resultat 1 - 5 av 14 avhandlingar innehållade orden localized electronic transitions.

  1. 1. Theoretical Description of Electronic Transitions in Large Molecular Systems in the Optical and X-Ray Regions

    Författare :Nanna Holmgaard List; Jacob Kongsted; Hans Jørgen Aagaard Jensen; Roberto Cammi; Jeppe Olsen; Jens Oddershede; Denmark University of Southern Denmark Chemistry and Biology Department of Physics; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Polarizable embedding; multiscale modeling; localized electronic transitions; response theory; QM MM; damped linear response; non-dipolar effects; light-matter interactions; multipole expansion; embedding potentials; local field effects; fluorescent proteins; computational chemistry; MCSCF; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Sammanfattning : The size and conformational complexity of proteins and other large systems represent major challenges for today's methods of quantum chemistry.This thesis is centered around the development of new computational tools to gain molecular-level insight into electronic transitions in such systems. LÄS MER

  3. 2. ON THE COUPLING OF THE LOCALIZED PLASMON AND INTERBAND TRANSITIONS IN NICKEL NANOANTENNAS

    Författare :Zhaleh Pirzadeh Irannezhad; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Localized surface plasmon resonance; interband transition; nanoantenna; nickel nanoplasmonic; coupling;

    Sammanfattning : Interaction of light with metallic nanostructures smaller than the wavelength leads to excitation of collective oscillations of “free” conduction electrons. This effect leads to locally enhanced electric fields inside and outside the nanoparticle and is called localized surface plasmon resonance (LSPR). LÄS MER

  4. 3. Spectra and Dynamics of Excitations in Long-Range Correlated Structures

    Författare :Lars Kroon; Rolf Riklund; Magnus Johansson; Jeroen Lamb; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; quasicrystals; deterministic aperiodic superlattices; Markov chains; electronic structure and diffusion; elastic vibrations; Fraunhofer diffraction; discrete solitons; phase transitions; Condensed matter physics; Kondenserade materiens fysik;

    Sammanfattning : Vad karaktäriserar en kristall? Svaret på denna till synes enkla fråga blir kanske att det är en anordning av atomer uppradade i periodiska mönster. Så ordnade strukturer kan studeras genom att det uppträder så kallade Braggtoppar i röntgendiffraktionsmönstret. LÄS MER

  5. 4. Electronic Structure of intrinsic and doped Silicon Carbide and Silicon

    Författare :Clas Persson; Risto Nieminen; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : Silicon (Si) is the most exploited material within the semiconductor device technology, mainly due to its relatively good electron and hole mobilities and the simplicity to fabricate and process the material. Silicon carbide (SiC) has, however, a wider band gap, a higher breakdown electric field strength, and a higher thermal conductivity, which makes SiC one of the most promising materials for high-power devices. LÄS MER

  7. 5. Optical and Electronic Properties of WO3 and Zn Chalcogenides Alloys: A Theoretical study

    Författare :Gustavo Baldissera; Clas Persson; Naoto Umezawa; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Material and Nano Physics; Material- och nanofysik;

    Sammanfattning : I denna avhandling analyseras optiska och elektroniska egenskaper hos WO3 och Zn-relaterade legeringar med hjälp av täthetsfunktionalteori (DFT). Metoder som går utöver DFT, såsom GW-approximationen och hybridfunktionaler, används för att minimera det fel som genereras av det smala bandgapet som erhålls med konventionella DFT-funktionaler. LÄS MER