Sökning: "solvation effects"

Visar resultat 6 - 10 av 33 avhandlingar innehållade orden solvation effects.

1. 6. Light interactions in flexible conjugated dyes

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

   Sammanfattning : 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. LÄS MER

3. 7. Design, Synthesis and Thermodynamic Studies of Galectin Ligands

   Författare :Maria Luisa Verteramo; Centrum för analys och syntes; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; galectin; conformational entropy; solvation; thermodynamic; interaction; molecular recognition; thiodigalactoside; diastereomer; structure-based design;

   Sammanfattning : The signaling within and between cells in biology is governed by molecular recognition between natural or synthetic ligands and proteins. This thesis project aimed to investigate the thermodynamic properties of specific interaction between synthetic ligands and galectin proteins. LÄS MER

4. 8. Structural and Spectroscopic Studies of Solvated Metal Ions

   Författare :Alireza Abbasi; Magnus Sandström; Ernö Brucher; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Coordination; Solvation; X-ray diffraction; EXAFS; IR; Raman; Normal coordinate analysis; trivalent metal ions; dmso; triflate; hydration; Chemistry; Kemi;

   Sammanfattning : Crystallographic and spectroscopic studies have been performed of structures, coordination and chemical bonding for series of trivalent metal ions solvated by two oxygen-coordinating solvents, water and dimethyl sulfoxide (DMSO). The hydrated scandium(III) and lanthanoid(III) ions, La to Lu, are surrounded by tricapped trigonal prisms of aqua ligands in the isomorphous series of trifluoromethanesulfonates, [M(H2O)n](CF3SO3)3. LÄS MER

5. 9. Ion Solvation in Critical Binary Aqueous Solvents Probed by Advanced Synchrotron-Based Techniques

   Författare :Monika Witala; Göteborgs universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; preferential ion solvation; microscopic segregation of hydrophilic ions; ion size asymmetry; critical binary liquid mixtures; 2; 6-dimethylpyridine; potassium chloride; grazing-incidence x-ray fluorescence; small-angle x-ray scattering; mesoscale ordering; x-ray beam-induced local heating;

   Sammanfattning : The Poisson-Boltzmann equation is the standard tool for studying the electrostatic interactions in electrolyte solutions, although it neglects e.g. the ion size and ion-ion correlations. Even experimentally observed specific ion effects cannot be explained in a view of this approximation. LÄS MER

7. 10. Luminescence properties of flexible conjugated dyes

   Författare :Jonas Sjöqvist; Patrick Norman; Mikael Lindgren; Jacob Kongsted; Linköpings universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; force field; molecular dynamics; linear absorption; QM MM; absorption spectrum; emission spectrum; water solvation; stokes shift;

   Sammanfattning : In this licentiate thesis the luminescence properties of two flexible conjugated dyes have been studied. The first, Pt1, is a platinum(II) acetylide chromophore used in optical power limiting materials. LÄS MER