Sökning: "NATURAL SCIENCES Chemistry Theoretical chemistry Quantum chemistry"
Visar resultat 1 - 5 av 159 avhandlingar innehållade orden NATURAL SCIENCES Chemistry Theoretical chemistry Quantum chemistry.
1. Quantum photoelectrochemistry : Theoretical studies of organic adsorbates on metal oxides surfaces
Sammanfattning : Interactions between organic molecules and transition metal oxide surfaces have been investigated by means of quantum chemical calculations. The studies have been aimed at understanding electrode-adsorbate interactions in photoelectrochemical devices, such as dye-sensitized solar cells. LÄS MER
2. The Electronic Structure of Organic Molecular Materials : Theoretical and Spectroscopic Investigations
Sammanfattning : In the present thesis the electronic properties of two organic molecules were studied by means of density functional theory (DFT) in connection to their possible applications in organic photovoltaics and molecular spintronics respectively.The first analysed system is the C60 derivative PCBM extensively used in polymer solar cells for the charge separation process. LÄS MER
Sammanfattning : A considerable part of chemistry in nature and industry, takes place in an environment of other molecules. Reactions, transitions, interactions or other chemical processes are almost always modified by the environment. LÄS MER
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. 5-Aminolevulinic acid and derivatives thereof : properties, lipid permeability and enzymatic reactions
Sammanfattning : 5-aminolevulinic acid (5-ALA) and derivatives thereof are widely usedprodrugs in treatment of pre-malignant skin diseases of the cancer treatmentmethod photodynamic therapy (PDT). The target molecule in 5-ALAPDTis protoporphyrin IX (PpIX), which is synthesized endogenously from5-ALA via the heme pathway in the cell. LÄS MER