Sökning: "Ab initio"

Visar resultat 16 - 20 av 329 avhandlingar innehållade orden Ab initio.

  1. 16. Electronic Structure and Core-Hole Dynamics of Ozone : Synchrotron-radiation based studies and ab-initio calculations

    Författare :Karoline Wiesner; Svante Svensson; Olle Björneholm; Robert E. Continetti; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physics; Fysik; Physics; Fysik;

    Sammanfattning : The electronic structure of the ozone molecule O3 has been studied with spectroscopy techniques and computations. The investigation was focused on O3 in a core-hole state. The electronic configuration and the nuclear dynamics have been found to be highly correlated. LÄS MER

  3. 17. Ab initio driven modeling of advanced nuclear fuels

    Författare :Huan Liu; Pär Olsson; Marjorie Bertolus; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Fysik; Physics; Kärnenergiteknik; Nuclear Engineering;

    Sammanfattning : With the development of clean energy sources such as nuclear power, it has become more important to use advanced nuclear fuels to improve economic efficiency and expand safety margins. Thanks to the high fissile density, high thermal conductivity, and high melting point, uranium nitride and uranium silicide have been considered accident tolerant or high-performance fuels for commercial light water reactors and for future generation reactor systems. LÄS MER

  4. 18. Energy Storage Materials: Insights From ab Initio Theory : Diffusion, Structure, Thermodynamics and Design

    Författare :Rafael Barros Neves de Araújo; Rajeev Ahuja; Graeme Henkelman; Uppsala universitet; []
    Nyckelord :Density Functional Theory; Defects Diffusion; Thermodynamics and Batteries.;

    Sammanfattning : The development of science and technology have provided a lifestyle completely dependent on energy consumption. Devices such as computers and mobile phones are good examples of how our daily life depends on electric energy. LÄS MER

  5. 19. Magnetism in complex systems from ab initio theory

    Författare :Lukas Severin; Uppsala universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP;

    Sammanfattning : .... LÄS MER

  7. 20. Genome-wide structural and functional protein characterization by ab initio protein structure prediction

    Författare :Lars Malmström; Avdelningen för Biomedicinsk teknik; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Biomedicinska vetenskaper; Biomedical sciences; Saccharymyces cerevisiae; Ab initio protein structure prediction; Protein annotation;

    Sammanfattning : Very little is known about a considerable part of all proteins and it is time consuming and expensive to study each individual protein to determine its function, structure and cellular role. Proteins retain structural, functional and sequential characteristics from ancestral proteins and hence two proteins that share a common ancestor, i.e. LÄS MER