Sökning: "Teoretisk"

Visar resultat 1 - 5 av 1499 avhandlingar innehållade ordet Teoretisk.

  1. 1. First principles modeling of soft X-ray spectroscopy of complex systems

    Författare :Barbara Brena; Yi Luo; Vincenzo Carravetta; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : The electronic structures of complex systems have been studied by theoretical calculations of soft x-ray spectroscopies like x-ray photoelectron spectroscopy, near edge x-ray absorption fine structure, and x-ray emission spectroscopies. A new approach based on time dependent density functional theory has been developed for the calculation of shake-up satellites associated with photoelectron spectra. LÄS MER

  3. 2. Electron Recombination with Small Molecular Ions

    Författare :Johanna Brinne Roos; Hans Ågren; Åsa Larson; Hans Karlsson; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; dissociative recombination; ion-pair formation; resonant states; wave packet; molecular dynamics; electron scattering; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : In this thesis I have theoretically studied electron recombination processes with small molecular ions. In these kind of processes resonant states are involved. To calculate the potential energy for these states as a function of internuclear distance, structure calculations and scattering calculations have to be performed. LÄS MER

  4. 3. Dynamic Effects on Electron Transport in Molecular Electronic Devices

    Författare :Hui Cao; Yi Luo; Colin Lambert; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; molecular electronics; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : HTML clipboardIn this thesis, dynamic effects on electron transport in molecular electronic devices are presented. Special attention is paid to the dynamics of atomic motions of bridged molecules, thermal motions of surrounding solvents, and many-body electron correlations in molecular junctions. LÄS MER

  5. 4. Quantum Chemical Modeling of Binuclear Zinc Enzymes

    Författare :Shilu Chen; Fahmi Himo; Luca De Gioia; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Quantum Chemical Modeling; Binuclear; Zinc; Enzyme; DFT; Mechanism; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : In the present thesis, the reaction mechanisms of several di-zinc hydrolases have been explored using quantum chemical modeling of the enzyme active sites. The studied enzymes are phosphotriesterase (PTE), aminopeptidase from Aeromonas proteolytica (AAP), glyoxalase II (GlxII), and alkaline phosphatase (AP). LÄS MER

  7. 5. Theoretical studies on molecular magnetic properties

    Författare :Xing Chen; Olav Vahtras; Jozef Kowalewski; Sten Lundell; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : .... LÄS MER