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Visar resultat 11 - 15 av 25 avhandlingar som matchar ovanstående sökkriterier.

  1. 11. Density Functional Response Theory with Applications to Electron and Nuclear Magnetic Resonance

    Författare :Corneliu I. Oprea; Olav Vahtras; Antonio Rizzo; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; biochemistry; molecular physics; computer science; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : This thesis presents quantum chemical calculations, applications of the response function formalism recently implemented within the framework of density functional theory by our research group. The purpose of the calculations is to assess the performance of this perturbative approach to determining heavy atom effects on magnetic resonance parameters. LÄS MER

  3. 12. Autoionizing states and their relevance in electron-ion recombination

    Författare :Dragan Nikolić; Eva Lindroth; Gleb Gribakin; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Electron-ion recombination; Autoionization; Electron correlation calculations; Doubly excited states; Relativistic many-body perturbation theory; Coupled-cluster methodology; Intruder state problem; Physics; Fysik;

    Sammanfattning : Atomic physics plays an important role in determining the evolution stages in a wide range of laboratory and cosmic plasmas. Therefore, the main contribution to our ability to model, infer and control plasma sources is the knowledge of underlying atomic processes. LÄS MER

  4. 13. An X-Ray View of Core-collapse Supernovae

    Författare :Dennis Alp; Josefin Larsson; Jacco Vink; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Atomic; Subatomic and Astrophysics; Atomär fysik; subatomär fysik och astrofysik;

    Sammanfattning : A core-collapse supernova (CCSN) is an astronomical explosion that indicates the death of a massive star. From observations, it is clear that a large fraction of all massive stars undergoes supernova (SN) explosions, but describing how SNe explode has remained a challenge for many decades. LÄS MER

  5. 14. Time-dependent molecular properties in the optical and x-ray regions

    Författare :Ulf Ekström; Patrick Norman; Knut Faegri; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; molecular physics; x-ray spectroscopy; relativity; Computational physics; Beräkningsfysik;

    Sammanfattning : Time-dependent molecular properties are important for the experimental characterization of molecular materials. We show how these properties can be calculated, for optical and x-ray frequencies, using novel quantum chemical methods. LÄS MER

  7. 15. Traitement de l'interaction spin-orbite en chimie quantique et application à la réactivité des complexes d'actinides

    Författare :Emmanuel Fromager; Ulf Wahlgren; Christian Teichteil; Michael Dolg; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; quantum chemistry; actinides; charge transfer reactions; spin-orbit effects; Physics; Fysik;

    Sammanfattning : The recent methodological developments and the advent of faster computers enable nowadays to investigate theoretically the chemical reactivity of heavy element complexes. As an example we can mention actinide chemistry which is involved in the separation of nuclear wastes. LÄS MER