Sökning: "kemisk fysik"
Visar resultat 16 - 20 av 175 avhandlingar innehållade orden kemisk fysik.
16. Time-resolved photoelectron spectroscopy studies of excited states dynamics of molecules
Sammanfattning : .... LÄS MER
17. 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
18. Anions from the lab to ionospheres
Sammanfattning : Anion processes have been in the focus of interest during the last decades, especially due to their importance in planetary ionospheres. Previous observations done by the Cassini Plasma Spectrometer, detected a multitude of heavy neutral and ionic molecules in the ionosphere of Saturn's moon Titan. LÄS MER
19. Simulation of Core-Level Spectra of H-bonded Systems
Sammanfattning : The thesis consists of three related projects where attempts have been made to simulate X-Ray Absorption (XAS) spectra of water and hexagonal ice, static non-resonant X-ray Emission (XES) spectrum of water and to apply the semi-classical approximation to Kramers-Heisenberg formula (SCKH) formalism to calculate the non-resonant XES spectrum of water and methanol. The first project is devoted to an investigation of the performance of damped response theory in combination with the DFT electronic structure method (CPP-DFT) in XAS spectrum simulations of liquid water. LÄS MER
20. Surface reactions and chemical bonding in heterogeneous catalysis
Sammanfattning : This thesis summarizes studies which focus on addressing, using both theoretical and experimental methods, fundamental questions about surface phenomena, such as chemical reactions and bonding, related to processes in heterogeneous catalysis. The main focus is on the theoretical approach and this aspect of the results. LÄS MER
