Sökning: "quantum chemical calculations"
Visar resultat 1 - 5 av 231 avhandlingar innehållade orden quantum chemical calculations.
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. Quantum Chemical Studies of Protein-Bound Chromophores, UV-Light Induced DNA Damages, and Lignin Formation
Sammanfattning : Quantum chemical methods have been used to provide a better understanding of the photochemistry of astaxanthin and phytochromobilin; the photoenzymic repair of UV-light induced DNA damages; and the formation of lignin. The carotenoid astaxanthin (AXT) is responsible for the colouration of lobster shell. LÄS MER
3. Modelling Chemical Reactions : Theoretical Investigations of Organic Rearrangement Reactions
Sammanfattning : Chemical reactions are ubiquitous and very important for life and many other processes taking place on earth. In both theoretical and experimental studies of reactivity a transition state is often used to rationalise the outcome of such studies. LÄS MER
4. Chloromethane Complexation by Cryptophanes : Host-Guest Chemistry Investigated by NMR and Quantum Chemical Calculations
Sammanfattning : Host–guest complexes are widely investigated because of their importance in many industrial applications. The investigation of their physico–chemical properties helps understanding the inclusion phenomenon. The hosts investigated in this work are cryptophane molecules possessing a hydrophobic cavity. LÄS MER
5. Quantum Chemical Interpretation of Protein Crystal Structure
Sammanfattning : An initial model in the crystallographic structure determination process, usually contains many errors. To produce an accurate model, one must carry out several cycles of crystallographic refinement. LÄS MER