Search for dissertations about: "CORE COMPLEXES"
Showing result 1 - 5 of 94 swedish dissertations containing the words CORE COMPLEXES.
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1. 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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2. Biomimetic Iron Complexes involved in Oxygenation and Chlorination : A Theoretical Study
Abstract : Biomimetic chemistry is directed towards the simulation of enzymatic reactivity with synthetic analogues. In this thesis a quantum chemical method has been employed to study the mechanism of highly reactive iron-oxo complexes involved in oxygenation and chlorination of organic substrates. READ MORE
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3. 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
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4. Electronic structures of transition metal complexes-core level spectroscopic investigation
Abstract : .... READ MORE
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5. Gene regulation by chromatin remodelling complexes : SWI/SNF complex in mRNA processing and B-WICH complex in ribosomal gene expression
Abstract : The aim of this project is to investigate the roles of chromatin remodelling complexes in gene regulation. It is focused on two groups of chromatin complexes: the mammalian BRG1 and BRM SWI/SNF complexes and the ISWI-containing B-WICH complex.Study 1 investigates the role of SWI/SNF complexes in alternative splicing. READ MORE