Overall information
List of available PhD theses - Department of Analytical Chemistry:
Interpretation of Raman optical activity of nuclei acids
Annotation
Spectroscopy of vibrational Raman optical activity is a new and dynamically evolving analytical method providing important information, such as about biopolymer and enzyme structure. The applications are very dependent on spectral interpretations based on the molecular dynamics and quantum chemical computational methods. For nucleic acids, although experimentally very interesting systems can be approached, including viruses, the relation between the spectrum and the structure is not completely known. A big problem are computer demands required by these complex and big molecules. We will therefore focus on development of experimental and computational methodology for model system, suitable to describe specific nucleic acid properties, such as flexibility and polarity. Modern computational methods will be both used and developed, such as combination of classical and quantum mechanics or testing models of solvent and environment during molecular interactions.
Structure and optical activity characterization of organometallic complexes with the aid of quantum chemistry
Annotation
Organometallic complexes often exhibit unique optical properties, used in bioimaging and detection of other molecules in analytical chemistry. Lately, several new phenomena appeared when using polarized spectroscopy, such as circular polarized luminescence or resonance Raman optical activity, potentially leading to further applications. So far, there theoretical description is incomplete. On model systems we will therefore investigate how contemporary methods of quantum chemistry can describe polarization phenomena on these computationally difficult (relativity, high spin) but interesting systems.