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Drop coating deposition Raman spectroscopy of liposomes with different compositions
Antalík, Andrej ; Kočišová, Eva (advisor) ; Holoubek, Aleš (referee)
Method of drop-coating deposition Raman spectroscopy is a special tech- nique that employs deposition of a small droplet of the sample on a hydro- phobic surface with subsequent solvent removal by evaporation. As a result the concentrated material forms a ring at the edge of the droplet. This techni- que has proven to be efficient for liposome studies at low concentrations. We focused on a study of spectral changes and ring formation in phosphatidylcho- line liposomes due to increasing amount of cholesterol. Higher concentration of cholesterol didn't cause significant changes in membrane structure, such as phase transition, however the ring wasn't formed. Second part of this bache- lor thesis concerns with the search for some alternative surface to previously used SpectRIM TM DCDR plates made by Tienta Sciences, Inc. which are no longer available. The polished calcium fluoride glass (CaF2) seems to be the most suitable for the further use from all tested surfaces. Raman signal at the other surfaces was either weak or spectral bands that don't belong to lipid were observed.
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Coupled clusters tailored by matrix product state wave functions
Antalík, Andrej ; Pittner, Jiří (advisor) ; Noga, Jozef (referee) ; Soldán, Pavel (referee)
The central problem in the modern electronic structure theory is the calculation of cor- relation energy, possibly by an approach that would account for both static and dynamic correlation in an efficient, balanced and accurate way. In this thesis, I present a collection of methods that combine the effective treatment of dynamic correlation by the coupled cluster theory with density matrix renormalization group, a well-established technique for calculations of strongly correlated systems. The connection between them is achieved via the tailored coupled clusters (TCC) ansatz, which conveniently does not impose any ad- ditional computational costs. After the successful initial assessment, we developed more efficient implementations of these methods by employing the local approaches based on pair natural orbitals. This way, we extended the range of possible applications to larger systems with thousands of basis functions. To assess the accuracy of TCC as well as its local counterparts, we performed a variety of benchmark calculations ranging from small, yet challenging systems such as the nitrogen molecule or tetramethyleneethane diradical, to larger molecules like oxo-Mn(Salen) or Fe(II)-porphyrin model. 1
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Density matrix renormalization group calculations and entanglement optimization in quantum chemistry
Antalík, Andrej ; Pittner, Jiří (advisor) ; Chalupský, Jaromír (referee)
Density matrix renormalization group is a powerful numerical approach originating in solid state physics. Since its introduction to quantum chemis- try it has been successfully applied to many challenging problems and proved especially efficient for systems with strong multi-reference character. As the method is not invariant to the change of orbital ordering, we implemented the automatic orbital ordering optimization procedure built around the entan- glement analysis and employing the Fiedler method. A technique for active space selection based on one-orbital entropy is introduced. We followed the study by Berardo et al. in which EOM-CC methods were applied to excited states of TiO2 clusters. Four lowest-lying singlet excited states of monomer, dimer and trimer were calculated by means of the DMRG method. In case of the monomer there was good agreement for two states, but the calculations suffered from insufficient treatment of dynamic correlation. For the dimer our results were in very good agreement with EOM-CCSDT results and for the trimer further study would be appropriate. 1
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Drop coating deposition Raman spectroscopy of liposomes with different compositions
Antalík, Andrej ; Kočišová, Eva (advisor) ; Holoubek, Aleš (referee)
Method of drop-coating deposition Raman spectroscopy is a special tech- nique that employs deposition of a small droplet of the sample on a hydro- phobic surface with subsequent solvent removal by evaporation. As a result the concentrated material forms a ring at the edge of the droplet. This techni- que has proven to be efficient for liposome studies at low concentrations. We focused on a study of spectral changes and ring formation in phosphatidylcho- line liposomes due to increasing amount of cholesterol. Higher concentration of cholesterol didn't cause significant changes in membrane structure, such as phase transition, however the ring wasn't formed. Second part of this bache- lor thesis concerns with the search for some alternative surface to previously used SpectRIM TM DCDR plates made by Tienta Sciences, Inc. which are no longer available. The polished calcium fluoride glass (CaF2) seems to be the most suitable for the further use from all tested surfaces. Raman signal at the other surfaces was either weak or spectral bands that don't belong to lipid were observed.
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