Sökning: "TD-DFT"
Visar resultat 1 - 5 av 7 avhandlingar innehållade ordet TD-DFT.
1. Computational studies of photodynamic drugs, phototoxic reactions and drug design
Sammanfattning : The most important criterion when designing new drugs or improving old ones in order to prevent side effects or at least diminish them is drug safety. Treatment of all diseases generally needs use of either topical application or systemic medications (transported in the blood) during a certain period of time. LÄS MER
2. Computational chemistry studies of UV induced processes in human skin
Sammanfattning : This thesis presents and uses the techniques of computational chemistry to explore two different processes induced in human skin by ultraviolet light. The first is the transformation of urocanic acid into a immunosuppressing agent, and the other is the enzymatic action of the 8-oxoguanine glycosylase enzyme. LÄS MER
3. An Ultrafast Spectroscopic and Quantum-Chemical Study of the Photochemistry of Bilirubin : Initial Processes in the Phototherapy for Neonatal Jaundice
Sammanfattning : Bilirubin is a degradation product of haem, which is constantly formed in allmammals. Increased levels of bilirubin in humans lead to jaundice, a conditionthat is very common during the first days after birth. This neonataljaundice can routinely be treated by phototherapy without any serious sideeffects. LÄS MER
4. Computational Studies of UV-B Induced Signalling Pathways in Plants
Sammanfattning : Abstract This thesis presents theoretical studies of UV-B induced signaling pathways in plants using molecular dynamic methods combined with (TD)-DFT calculations. Ultraviolet B (UV-B) radiation is a component of sunlight covering wavelengths 280-300nm. LÄS MER
5. Bridge Mediated Electron Transfer in Conjugated and Cross-Conjugated Donor-Acceptor Compounds
Sammanfattning : Detailed understanding of electron transfer reactions is important in many aspects of chemistry, biology and solar energy conversion.The main aim of this thesis is to provide further insight into electron transfer through highly conjugated bridge structures. LÄS MER