The topic of my Master degree thesis is the development of a conceptually new class of contrast agents for the 31P magnetic resonance imaging (31P MRI). These agents are based on nanoparticles of calcium(II) phytate. Phytate (myo-inositol-1,2,3,4,5,6-hexakisphosphate) is largely present in plants, seeds and grains. It is non-biodegradable but nontoxic for animals and human beings and most importantly around 22% of its mass is phosphorus, so it is easily detectable by 31P NMR/MRI. These nanoparticles of Ca(II) phytate were doped with paramagnetic Fe3+ ions which broaden the 31P signal, making the nanoparticles invisible in healthy tissues. In the presence of bacteria producing siderophores (for example in Helicobacter pylori in gastric ulcers), Fe3+ is released from the gel and 31P MRI signal becomes detectable. In vitro simulation of this release was performed with deferroxamine, a compound possessing high affinity to Fe3+ ions forming coloured complex with it exploitable for the UV-VIS evaluation. The Ca(II) phytate can be synthesized in two possible ways. The first way is by direct precipitation of the Ca2+ salt with sodium phytate. The second way is ion exchange of phosphate in the nanoparticles of hydroxyapatite which creates electrostatically stabilized calcium phytate nanoparticles. Both...

In this thesis, the metastable states are studied. The work focuses on a theoretical model of one or two metastable states decaying into a continuum of states which is bounded from below. We examine the time evolution of such systems and how it is affected by the energy of the metastable state(s) and by the position of the poles of the scattering matrix in the complex plane. We also look closely at the spectral line shape. Numerical integration of a system of differential equations is used for solving the problem of the time evolution and spectral line shape while Freshbach-Fano projection operator formalism is used for finding the position of the poles. The results are compared with first order perturbation theory and with semi-analytical formula obtained from adiabatic elimination of the continuum. The last part of the thesis is dedicated to an application of the model on neon-helium-neon cluster. 1

Nuclear magnetic resonance (NMR) spectroscopy is capable to deliver a detailed information about the dynamics on molecular level in a wide range of time scales, especially if accompanied by suitably chosen theoretical tools. In this work, we employed a set of high-resolution NMR techniques to investigate dynamics processes in several weakly interacting molecular systems in solution. Van der Waals interactions play an important role in inclusion complexes of cryptophane-C with chloroform or dichloromethane. The complex formation was thoroughly investigated by means of 1H and 13C NMR experiments along with the quantum-chemical density functional theory (DFT) calculations. We characterized kinetics, thermodynamics, as well as fine details of structural rearrangements of the complex formation. Internal dynamics of oligo- and polysaccharides presents a considerable challenge due to possible coupling of internal and global molecular motions. Two small oligosaccharides were investigated as test cases for a newly developed integrated approach for interpreting the dynamics of the molecules with non-trivial internal flexibility. The approach comprised advanced theoretical tools, including stochastic modeling, molecular dynamics (MD) simulations, and hydrodynamic simulations. A biologically important bacterial O-antigenic polysaccharide from E. Coli O91 was addressed employing selective isotope labeling and multiple-field 13C relaxation experiments. The complex dynamics of the polysaccharide is characterized by the conformational motion of the exocyclic groups of the sugars, superimposed to the breathing motion of the polymeric chain. Hydrogen bonding is another major non-covalent interaction. Dilute solutions of ethanol were chosen as a model of liquid systems containing extensive hydrogen-bonded networks. We developed a new methodology consisting of NMR diffusion measurements, DFT calculations, and hydrodynamic modeling and utilized it to determine average size of the molecular clusters of ethanol at given conditions. / Nukleární magnetická rezonance (NMR) dokáže poskytnout detailní informace o dynamice na molekulární úrovni v širokém oboru časových škál, zejména pokud je doplněna vhodnými teoretickými nástroji. V této práci byla použita sada technik NMR spektroskopie vysokého rozlišení pro výzkum dynamických procesů slabě interagujících molekulárních struktur v roztoku. Van der Waalsovy interakce hrají důležitou roli v inkluzních komplexech kryptofanu-C s chloroformem nebo dichlormethanem. Tvorba komplexu byla podrobně zkoumána za použití 1H a13C NMR experimentů spolu s kvantově-chemickými výpočty. Byla charakterizována kinetika, termodynamika, jakož i detaily strukturních změn při tvorbě komplexu. Vnitřní dynamika oligo- a polysacharidů představuje velkou výzvu  kvůli možnému provázání lokálního a globálního molekulárního pohybu. Dva modelové oligosacharidy byly použity pro testování nově vyvinuté integrované metody pro popis dynamiky molekul s netriviální vnitřní flexibilitou. Tato metoda spojuje pokročilé teoretické výpočty včetně stochastického modelování, simulací molekulové dynamiky a hydrodynamiky. Antigenní bakteriální polysacharid z E. Coli O91, důležitý z biologického hlediska, byl studován za pomoci selektivního izotopového značení a NMR relaxačních experimentů ve více magnetických polích. Komplexní dynamika polysacharidu je charakterizována konformačními změnami exocyklických skupin cukerných reziduí a omezenou interní flexibilitou polymerního řetězce. Vodíkové vazby jsou další z důležitých nekovalentních interakcí. Zředěné roztoky ethanolu byly vybrány jako model kapalného systému obsahujícího rozsáhlou síť vodíkových vazeb. Vyvinuli jsme novou metodologii, složenou z NMR difúzních měření, kvantově-chemických výpočtů a hydrodynamického modelování a aplikovali ji pro zjištění průměrné velikosti molekulových klastrů ethanolu za specifických podmínek. / <p>At the time of the doctoral defense, the following papers were unpublished and had a status as follows: Paper 4: Accepted. Paper 5: Manuscript.</p>

In work research of dynamics of the step motor is executed. Types step motor, ways of management, a design and parameters are described. Сonsistent to requirements and inquiries the software package „Mathlab R6.5“ is chosen. Using a software package „Mahtlab R6.5“ the model of the motor has been made and many experiments are executed. Schedules of transient and the frequency characteristic are considered, changing factor of attenuation and the moment of inertia of the step motor. The conclusion and theoretical results show opportunities of functioning of the step motor. Structure: introduction, analytical part, investigation part, conclusions and suggestions, references.

Title: Fast Dynamic Processes in Solution Studied by NMR Spectroscopy Author: Mária Šoltésová Department: Department of low temperature physics, Charles University in Prague, and Department of Materials and Environmental Chemistry, Stockholm University Supervisor: doc. RNDr. Jan Lang, Ph.D., Department of low temperature physics, Charles University in Prague, and Prof. Jozef Kowalewski, Department of Materials and Environmental Chemistry, Stockholm University Abstract: Nuclear magnetic resonance (NMR) spectroscopy is capable to deliver a detailed information about the dynamics on molecular level in a wide range of time scales, especially if accompanied by suitably chosen theoretical tools. In this work, we employed a set of high-resolution NMR techniques to investigate dynamics processes in several weakly interacting molecular systems in solution. Van der Waals interactions play an important role in inclusion complexes of crypto- phane-C with chloroform or dichloromethane. The complex formation was thoroughly investigated by means of 1H and 13C NMR experiments along with the quantum- chemical density functional theory (DFT) calculations. We characterized kinetics, thermodynamics, as well as fine details of structural rearrangements of the complex formation. Internal dynamics of oligo- and...

In the presented thesis we study quantum reaction dynamics of H2O- using semiclassical method. Using ab initio quantum potential evaluated on a fine grid we derive analytical formula for potential energy surface, which is used for solving classical equations of motion. A reaction path is analyzed using contour plots with a focus on a saddle point area. Reaction dynamics analysis is focused on properties of interaction probability and cross section depending on impact parameter, collision energy and initial vibrational state of interacting molecule. Final results are compared with experimental data.

Numerické simulace se staly nedílnou součástí procesu navrhování v nanofotonice, což nevyhnutelně vedlo k vývoji softwaru specializovaného pro tento úkol. Ačkoli je zde celá řada komerčně dostupných produktů, mnohé aplikace vyžadují datovou analýzu, která překračuje standardní výbavu těchto nástrojů. Zpracování výsledků simulací je těžištěm této práce, kdy důraz je kladen zejména na vývoj semianalytických modelů ušitých na míru jednotlivým experimentům. Spolu s lepší shodou mezi teorií a měřeními tyto modely poskytují také cenný vhled do studovaných fyzikálních procesů. Hlavní část této práce je věnována plazmonicky zesílené elektronové paramagnetické rezonanci (PE EPR), nové metodě využívající kovové antény pro zesílení interakce mezi zářením a materiály s magnetickými přechody mezi spinovými stavy. Jsou zde objasněny základní principy řídící tento jev a představen model umožňující rychlou optimalizaci polí antén pro PE EPR spektroskopii tenkých vrstev. Zvláštní pozornost je pak věnována roli indukovaného proudu a možnostem, které nabízí při projekcích do dalekého pole nebo počítání elektromagnetické interakce mezi objekty. Toto je dále demonstrováno na několika aplikacích, jmenovitě fázovém zobrazování metapovrchů pomocí koherencí řízeného holografického mikroskopu, designu optického prvku pro generování pole svazků na bázi metapovrchu a multipólové analýze elektromagnetických vln emitovaných objekty nacházejícími se uvnitř multivrstvy.

The main task of this work is to design an algorithm for suppressing unwanted noise and artifacts in fMRI data using the analysis of independent components and multi-echo data. The theoretical part deals with the basic principles of magnetic resonance, including construction and image data processing. The practical part presents a pilot design of a method inspired by a professional publication in the Matlab software environment, where this design is subsequently tested on real fMRI data provided by the Laboratory of Multimodal and Functional Imaging, CEITEC MU.

The aim of this work is to prove the practical applicability of the concept of contactless energy transfer using induction coils. The first part deals with the mathematical model and theoretical proof of the concept being able to work in practice and describes the process of detecting resonance of receiver circuit on transmitter side. Next chapter describes hardware solution of the experimental prototype. The last part contains measurement results of a coupling coefficient of coils and discusses performance and notable features of the prototype.

Thesis discusses the principles and methodology for measuring functional magnetic resonance imaging (fMRI), basically the origin and use of BOLD signal types used experiments. Further attention is paid fMRI data processing and statistical analysis. Subsequent chapters are devoted to a brief description of the most common software tools used to analyze data from fMRI. The main section was to create a program in MATLAB with a detailed graphic user interface for easy visualization and export output from analyzes of fMRI data. The second half is devoted to describing the program developer and graphic user interface, including key functionality. The final section describes the application program with real data from clinical studies of dynamic connectivity and use in an international project APGem.