Search for dissertations about: "TD DFT"

Showing result 1 - 5 of 8 swedish dissertations containing the words TD DFT.

  2. 1. Computational studies of photodynamic drugs, phototoxic reactions and drug design

    Author : Klefah Abrahem Klefah Musa; Leif Eriksson; Nino Russo; Örebro universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NSAIDs; fluoroquinolone; photodegradation; phototoxicity; drug design; DFT; TD-DFT; Biophysical chemistry; Biofysikalisk kemi; Chemistry; Kemi;

    Abstract : 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. READ MORE

  4. 2. An Ultrafast Spectroscopic and Quantum-Chemical Study of the Photochemistry of Bilirubin : Initial Processes in the Phototherapy for Neonatal Jaundice

    Author : Burkhard Zietz; Tomas Gillbro; Jouko Korppi-Tommola; Umeå universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Bilirubin; Phototherapy; Neonatal Jaundice; Femtosecond Spectroscopy; CASSCF; TD-DFT; Isomerisation Dynamics; Biophysical chemistry; Biofysikalisk kemi;

    Abstract : 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. READ MORE

  5. 3. Computational chemistry studies of UV induced processes in human skin

    Author : Jonas Danielsson; Aatto Laaksonen; Villy Sundström; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Photochemistry; Theoretical chemistry; Density functional theory; UV effects; TD-DFT; enzyme catalysis; DNA damage; Molecular dynamics; Physical chemistry; Fysikalisk kemi;

    Abstract : 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. READ MORE

  6. 4. Modelling and Simulation of Electro-catalysts for Green Energy : From Solvated Complexes to Solid-Liquid Interfaces

    Author : Jose Luis Lima de Jesus Silva; Moyses Araujo; Mårten Ahlquist; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Catalysis; Hydrogen Evolution Reaction; Hybrid Structures; Ruthenium Complexes; XPS; OER; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    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

  7. 5. Computational Studies of UV-B Induced Signalling Pathways in Plants

    Author : Min Wu; Göteborgs universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Computational Chemistry;

    Abstract : 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. READ MORE