Sökning: "theoretical chemistry"
Visar resultat 1 - 5 av 628 avhandlingar innehållade orden theoretical chemistry.
1. Computational Studies of Chemical Interactions: Molecules, Surfaces and Copper Corrosion
Sammanfattning : The chemical bond – a corner stone in science and a prerequisite for life – is the focus of this thesis. Fundamental and applied aspects of chemical bonding are covered including the development of new computational methods for the characterization and rationalization of chemical interactions. LÄS MER
2. Synthesis of protic ionic liquids. Challenges and solutions for the synthesis of pure compounds
Sammanfattning : The urgent need to diversify our energy matrix is responsible for a renewed interest in fuel cell technology, which can use hydrogen gas, a renewable green fuel, as an energy source. This technology is currently a commercially available option, however, it still requires technological improvements before it can be widely used for different applications. LÄS MER
3. Theoretical and Experimental Studies of Electrode and Electrolyte Processes in Industrial Electrosynthesis
Sammanfattning : Heterogeneous electrocatalysis is the usage of solid materials to decrease the amount of energy needed to produce chemicals using electricity. It is of core importance for modern life, as it enables production of chemicals, such as chlorine gas and sodium chlorate, needed for e.g. materials and pharmaceuticals production. LÄS MER
4. Biomimetic Iron Complexes involved in Oxygenation and Chlorination : A Theoretical Study
Sammanfattning : 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. LÄS MER
5. Theoretical Studies of Natural Gas Hydrates and H-bonded Clusters and Crystals
Sammanfattning : In this thesis H-bonded systems (natural gas hydrates, water clusters, and crystal ice) are studied by density functional theory (DFT) computations.Natural gas hydrates (NGHs) play an important role in energy and environmental fields: NGHs are considered as a promising backup energy resource in the near-future due to their tremendous carbon content; improper exploration of NGHs could induce geological disasters and aggravate the greenhouse effect. LÄS MER