Search for dissertations about: "SEMIEMPIRICAL QUANTUM CHEMISTRY"

Showing result 1 - 5 of 7 swedish dissertations containing the words SEMIEMPIRICAL QUANTUM CHEMISTRY.

  2. 1. Quantum photoelectrochemistry : Theoretical studies of organic adsorbates on metal oxides surfaces

    Author : Petter Persson; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; Quantum chemistry; photoelectrochemistry; metal oxide surfaces; organic adsorbates; Kvantkemi; Quantum chemistry; Kvantkemi; Quantum Chemistry; kvantkemi;

    Abstract : 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. READ MORE

  4. 2. Lewis acid promoted endocyclic cleavage of glycosides and related acetals

    Author : Roger Olsson; Centrum för analys och syntes; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; halichomycin; allylation; carbene; hydrogen bond; organozinc; organotitanium; furanosides; organoaluminium; pyranosides; glycosides; stereoselective; endocyclic cleavage; nucleophilic ring opening; ab initio; Organic chemistry; Organisk kemi;

    Abstract : This thesis is a summary of five papers concerning endocyclic cleavage of glycosides and related acetals. Simple lactol ethers undergo endocyclic cleavage to give acyclic chain extended products on treatment with organoaluminium and organotitanium reagents. READ MORE

  5. 3. Assessment of Computational Methods for Ligand Binding

    Author : Paulius Mikulskis; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; binding affinities; MM GBSA; MM PBSA; LIE; FEP; TI; BAR; protein-ligand complexes; drug design;

    Abstract : Most drugs act on biomacromolecules. The Cost of developing new drugs is very high. A method to accurately predict binding affinities would be very useful. READ MORE

  6. 4. On the estimation of ligand binding affinities

    Author : Samuel Genheden; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; binding affinities protein-ligand complexes; host-guest complexes; MM GBSA; MM PBSA; LIE; PDLD s-LRA; alchemical methods; sampling; solvation; drug design;

    Abstract : A method to accurately estimate the binding affinity of a small molecule to a receptor would be indispensable in numerous fields. For instance, most drugs exert their action by binding to a macromolecule target. Thus, a lot of time and resources could be saved in drug design by predicting affinities by computer programs. READ MORE

  7. 5. Dye-sensitized nanostructured metal oxide electrodes : Photoelectrochemical, quantum chemical and electron spectroscopic studies

    Author : Håkan Rensmo; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Physics; Fysik; Physics; Fysik; Physical Chemistry; fysikalisk kemi; NATURAL SCIENCES;

    Abstract : Solar cells based on dye-Sensitized nanostructured electrodes are promising for solar energy conversion. High overall light-to-energy conversion efficiencies have been obtained for systems based on TiO2 (7%) and ZnO (2%). The photocurrent losses in these electrodes have been investigated by photoelectrochemical methods. READ MORE