Sökning: "resonant inelastic X-ray scattering"
Visar resultat 11 - 15 av 33 avhandlingar innehållade orden resonant inelastic X-ray scattering.
11. Soft X-ray Emission Spectroscopy of Liquids and Lithium Battery Materials
Sammanfattning : Lithium ion insertion into electrode materials is commonly used in rechargeable battery technology. The insertion implies changes in both the crystal structure and the electronic structure of the electrode material. LÄS MER
12. Quantum chemical calculations of multidimensional dynamics probed in resonant inelastic X-ray scattering
Sammanfattning : This thesis is devoted to the theoretical study of the dynamical processes induced by light-matter interactions in molecules and molecular systems. To this end, the multidimensional nuclear dynamics probed in resonant inelastic X-ray scattering (RIXS) of small molecules, exemplified by H2O (g) and H2S (g), as well as more complex molecular systems, exemplified by NH3 (aq) and kaolinite clay, are modelled. LÄS MER
13. Ab initio simulations of core level spectra : Towards an atomistic understanding of the dye-sensitized solar cell
Sammanfattning : The main focus of this thesis is ab initio modeling of core level spectra with a high-level quantum chemical description both of the chemical interactions and of local atomic multiplet effects. In particular, the combination of calculations and synchrotron-based core-level spectroscopy aims at understanding the local structure of the electronic valence in transition metal complexes, and the details of the solvation mechanisms of electrolyte solutions, systems relevant for the dye-sensitized solar cell. LÄS MER
14. Ab initio simulations of vibrational and electronic structure evaluated against K-edge resonant inelastic X-ray scattering
Sammanfattning : The work of this thesis is focused on investigation of electronic and molecular structure and dynamics a molecular species in solutions and minerals in relation to resonant inelastic X-ray scattering (RIXS). The studies have been carried out by means of quantum chemistry calculations using density functional theory (DFT) and multi-configurational methods and quantum dynamics simulations using wave packet dynamics and ab initio molecular dynamics. LÄS MER
15. Electronic structure investigations of transition metal complexes through X-ray spectroscopy
Sammanfattning : Catalysts based on the first-row (3d) transition metals are commonly seen in chemical and biological reactions. To understand the role of the transition metal in the catalyst, the element specific technique core level spectroscopy is used to probe the electronic structure and geometric properties centered around the metal site. LÄS MER
