Search for dissertations about: "Electronic spectra complexes"
Showing result 1 - 5 of 21 swedish dissertations containing the words Electronic spectra complexes.
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1. Electronic structure investigations of transition metal complexes through X-ray spectroscopy
Abstract : 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. READ MORE
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2. Electronic Structure of Transition Metal Complexes in Silicon
Abstract : This thesis consists of experimental studies of the electronic of electronic structure of the transition metals Au and Pt, and the transition metal complexes, FeIn, PtLi, and AuLi in silicon. Fourier transform infrared spectroscopy, photoconductivity, uniaxial stress- and Zeeman spectroscopy are employed. READ MORE
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3. Modelling and Simulation of Electro-catalysts for Green Energy : From Solvated Complexes to Solid-Liquid Interfaces
Abstract : In this thesis, I have worked with solid-liquid interfaces, adsorbed molecules on the surface, and solvated complexes using Density Functional Theory (DFT) calculations to find possible signatures that could help design suitable energy materials. More specifically, I have explored hybrid electrocatalysts for hydrogen evolution reaction (HER), XPS fingerprints of gas-phase melamine (monomer, dimer, trimer, and hexagonal packed arrangement), hexagonally packed melamine adsorbed on the Au(111) surface, and high-valence Ruthenium complexes along a reaction pathway in aqueous solution through a joint theory-experiment approach. READ MORE
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4. Electronic and Vibrational Coherence in Photosynthetic and Model Systems
Abstract : Ultrafast optical response and excitation energy dynamics in light harvesting pigment-protein complexes and in a few model systems have been studied both experimentally and theoretically. Femtosecond light pulses were employed to excite the system and monitor the subsequent time evolution of the transient absorption kinetics and anisotropy. READ MORE
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5. Ab initio simulations of core level spectra : Towards an atomistic understanding of the dye-sensitized solar cell
Abstract : 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. READ MORE
