Search for dissertations about: "Chemical shift calculations"

Showing result 1 - 5 of 32 swedish dissertations containing the words Chemical shift calculations.

  2. 1. Quantum Chemical Studies of Protein-Bound Chromophores, UV-Light Induced DNA Damages, and Lignin Formation

    Author : Bo Durbeej; Leif Eriksson; Tim Clark; Uppsala universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; quantum chemistry; calculations; density functional theory; excited states; photochemistry; chromophores; absorption spectra; bathochromic shift; isomerization; UV radiation; DNA damages; cycloaddition reactions; photoenzymic repair; electron transfer; lignin; polymerization; phenoxy radicals; dilignols; Kvantkemi; Quantum chemistry; Kvantkemi;

    Abstract : 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. READ MORE

  4. 2. Computational Analysis of Carbohydrates : Dynamical Properties and Interactions

    Author : Robert Eklund; Göran Widmalm; Sören B. Engelsen; Stockholms universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; Carbohydrate; DFT; ab initio; docking calculations; Molecular dynamics; Langevin Dynaimcs; structure analysis; carbohydrate-protein interaction; Chemical shift calculations; Spin spin coupling constants.; Organic chemistry; Organisk kemi;

    Abstract : In this thesis a computational complement to experimental observables will be presented. Computational tools such as molecular dynamics and quantum chemical tools will be used to aid in the interpretation of experimentally (NMR) obtained structural data. READ MORE

  5. 3. NMR as a tool in drug research : Structure elucidation of peptidomimetics and pilicide-chaperone complexes

    Author : Mattias Hedenström; Jan Jan Kihlberg; Ingmar Sethson; Michael P. Williamson; Umeå universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; Organic chemistry; NMR; structure calculations; peptidomimetics; desmopressin; Leu-enkephalin; chemical shift mapping; pilicides; chaperones; urinary tract infections.; Organisk kemi; Organic chemistry; Organisk kemi; organisk kemi; Organic Chemistry;

    Abstract : In the last decades NMR spectroscopy has become an invaluable tool both in academic research and in the pharmaceutical industry. This thesis describes applications of NMR spectroscopy in biomedicinal research for structure elucidation of biologically active peptides and peptidomimetics as well as in studies of ligand-protein interactions. READ MORE

  6. 4. CO2 activation for methanol synthesis on copper and indium oxide surfaces

    Author : Alvaro Posada Borbon; Chalmers University of Technology; []
    Keywords : NATURVETENSKAP; NATURVETENSKAP; TEKNIK OCH TEKNOLOGIER; NATURAL SCIENCES; NATURAL SCIENCES; ENGINEERING AND TECHNOLOGY; Methanol conversion; Heterogeneous catalysis; Density functional theory; Copper surface; Indium oxide​​; CO2 reduction;

    Abstract : Catalytic recycling of CO2 to added-value chemicals, such as methanol (CH3OH), has been proposed as a possible way for sustainable production of fuel and chemicals, in addition to providing a route to mitigate climate change. Multiple systems are known to be active for the conversion of CO2 to methanol, and the state of the art catalyst is Cu/ZnO/Al2O3. READ MORE

  7. 5. Light interactions in flexible conjugated dyes

    Author : Jonas Sjöqvist; Patrick Norman; Per-Olof Åstrand; Linköpings universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; force field; molecular dynamics; QM MM; solvation effects; absorption spectroscopy; fluorescence spectrosocopy; infrared spectroscopy; Raman spectroscopy; stokes shift; conjugated polyelectrolytes;

    Abstract : In this thesis methodological developments have been made for the description of flexible conjugated dyes in room temperature spectrum calculations.The methods in question target increased accuracy and efficiency by combining classical molecular dynamics (MD) simulations with time-dependent response theory spectrum calculations. READ MORE