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Chemistry (Czech language)

Chemistry (Czech language)

Doctoral programme, Faculty of Chemical Engineering
CHYBI CHARAKTERISTIKA PROGRAMU

Cílem doktorského studijního programu Chemie je vzdělávat vysoce kvalifikované odborníky s teoretickými znalostmi a praktickými dovednostmi z oblasti analytické a fyzikální chemie. Absolventi tohoto programu budou připraveni na samostatnou vědeckou práci ve výzkumných institucích, na univerzitách nebo v praxi v oblasti analytické chemie léčiv, forenzní analytické chemie, analytické chemie a jakostního inženýrství, technické fyzikální chemie, termodynamiky, kvantové chemie, chemické fyziky, membránového inženýrství atd.

Careers

Absolvent studijního programu Chemie získá hluboké interdisciplinární teoretické i praktické znalosti v oboru analytické a fyzikální chemie, bude zvládat a vyvíjet experimentální techniky a kvalifikovaně ovládat přístroje odpovídající jeho specializaci díky nabytým teoretickým a praktickým znalostem principů a možností jejich použití. Osvojená metodologie vědecké práce, moderní laboratorní a výpočetní techniky, pokročilé metody aplikované matematiky a statistiky spolu s jazykovými a softskills dovednostmi zajistí absolventovi odpovídající personální růst, zvýšenou prestiž ve společnosti a lepší postavení na trhu práce.

Programme Details

Language of instruction Czech
Standard length of study 4 years
Form of study Full time + Combined
Guarantor of study programme doc. Ing. Vladimír Setnička, Ph.D.
Programme Code D402
Place of study Praha
Capacity 25 students
Number of available PhD theses 40

List of available PhD theses

A Systematic State of the Art Method Development Strategy for the Determination of Pharmaceutical Genotoxic Impurities

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering

Ab initio photodynamics in condensed phase: Method development and applications

Department: Department of Physical Chemistry, Faculty of Chemical Engineering

Annotation

Computational photodynamics is a fast evolving field. At present, we are able to simulate ultrafast porcesses in medium-sized molecules. This Thesis focuses on developement and applications of photodynamical methods describing light-induced processes in condensed phase. For more information, see http://photox.vscht.cz/

Alteration of materials on the clay cement interface

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering

Automated study of photochemical mechanisms

Department: Department of Physical Chemistry, Faculty of Chemical Engineering

Annotation

The thesis will focus on mechanisms of organic reactions in both the ground and excited states. Ab initio techniques and methods of ab initio molecular dynamics will be used. It is anticipated that new computational techniques will be developed, in attempt to automatize the search for key aspects of reaction mechanisms.

Chemical composition of human scents and its correlation with the blood groups of individuals.

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering

Chirooptical spectroscopy in microwave region: Development and performance of the experiment

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering

Chiroptical studies of natural compounds and their derivatives

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering

Annotation

Methods of chiroptical (circular dichroism and Raman optical activity) and vibrational (infrared absorption and Raman scattering) spectroscopy will be applied for conformational analysis and investigation of physicochemical properties of natural compounds, e.g. alkaloids, saccharides, steroids, growth hormone fragments etc., and their derivatives. For instance, new substances with a promising potential for medical and biochemical applications will be synthesized in cooperation with the Institute of Chemical Process Fundamentals of the Czech Academy of Sciences. Experimental spectra will be interpreted by means of quantum chemical calculations and a detailed description of 3D structures and corresponding properties of the studied compounds will be performed.

Determination of vapour pressures of environmentally important high-boiling compounds

Department: Department of Physical Chemistry, Faculty of Chemical Engineering

Annotation

The vapor pressure is one of the most frequently measured thermodynamic properties for pure organic compounds. Measurements are relatively easy for low boiling compound (e.g. components of gasoline) and precise data can be found in handbooks and databases. On the other hand, measurements of high boiling compounds such as polyaromatic hydrocarbons or phthalates represents challenging task and existing data are scarce and associated with high uncertainty, which prevents reliable modelling of fate of these chemicals in the environment. Non-commercial apparatuses assembled in our laboratory enable measurement in subpascal pressure region; methodology of thermodynamically controlled extrapolation developed by us enables reliable vapor pressure determination in sub-millipascal pressure region. The work will focus on determination of vapor pressures for a group of polyaromatic hydrocarbons listed in the USA EPA Priority List of Pollutants, as a part of our cooperation with several European laboratories.

Development of Lanthanide Luminescent Complexes for Raman Spectroscopy and Imaging

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering
Also available in programme: Chemistry
Theses supervisor: prof. RNDr. Petr Bouř, CSc.

Annotation

Lanthanide luminescent complexes seem to be very suitable for imaging of living cells by the Raman microscopy. For example, they are more stable and spectra are more specific than for organic dyes. We will further improve their functionality so they will bind to specific biomolecules or cellular structures. Spectroscopic properties, such as fluorescent quantum yield, will be optimized as well. The work will include organic synthesis, characterization of the spectroscopic response, e.g., upon interaction with proteins and nucleic acids, and polarization measurements with left- and right-circularly polarized light.

Development of analytical methods for forensic analysis of nuclear materials

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering

Development of computer interpretation of nuclear magnetic resonance spectra for molecular structure elucidation.

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering
Also available in programme: Chemistry

Annotation

Determination of molecular structure by means of computer programs, especially from NMR spectra, nowadays surpasses man not only in speed but also in accuracy. However, the interpretation of experimental spectra remains an unresolved part of molecular structure determination. The aim of this work is to process 1D and 2D NMR spectra using own algorithms that enable automated determination of molecular structure of studied compounds.

Development of digital human scent signatures database

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering

Development of electrochemical methods for forensic analysis of psychoactive compounds

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering

Development of high pressure Raman and Raman optical activity spetroscopy

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering
Also available in programme: Chemistry
Theses supervisor: prof. RNDr. Petr Bouř, CSc.

Annotation

Vibrational spectra at high pressures, such as of biologically relevant molecules, provides insight into molecular structure and interactions. We will measure Raman spectra of model systems in the diamond pressure cell and interpret the spectra based on molecular dynamics simulations. We will also try to further develop the technique so that new information can be obtained using differential scattering of left and right circularly polarized light (Raman optical activity).

Development of methodology for processing and evaluation of signals from biospectroscopic analyses for clinical use

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering

Annotation

Spectroscopic methods have been gradually more often utilized in analyses of clinical samples, resulting in large volumes of multidimensional data. The dissertation will be focused on the automation of individual steps from the pre-analytical phase to the statistical evaluation of the acquired data with the aim to achieve the highest possible repeatability and reproducibility. The student will actively participate in the analyses of biological samples (blood plasma, tissues) using vibrational and chiroptical spectroscopy, specifically infrared absorption, Raman spectroscopy, electronic circular dichroism and Raman optical activity. The thesis will also address the need of effective processing of large amounts of extensive data sets. For this, algorithms will be developed in order to facilitate the processing of the acquired spectra and subsequent multivariate statistical analysis thereof. The dissertation will be realized within cooperation with clinical workplaces of the General University Hospital in Prague, and Military University Hospital.

Development of methods for studying extremely low vapor pressures

Department: Department of Physical Chemistry, Faculty of Chemical Engineering
Theses supervisor: Ing. Vojtěch Štejfa, Ph.D.

Development of portable apparatus for a contactless collection of genetic and scent samples

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering

Gas and liquid transport study in graphene oxide and carbon nanotubes based membranes

Department: Department of Physical Chemistry, Faculty of Chemical Engineering
Theses supervisor: doc. Ing. Karel Friess, Ph.D.

Annotation

Membrane separation processes (MSP) belong to the modern technologically significant separation methods. Furthermore, MSP are less economical demanding and more eco-friendly industrial processes compared to the conventional separation techniques used in chemical, petrochemical, pharmaceutical and food industries. The most significant industrial applications of MSP for gas separation are focused on separation of helium from natural gas, separation of hydrogen from hydrocarbons, carbon monoxide or nitrogen and also for removing carbon dioxide from biogas or organic vapors from air. Generally, graphene oxide (GO) based membrane materials belong to the modern and dynamically growing group of materials that have many interesting properties. Especially, this work will be targeted on GO based separation of hydrogen from carbon dioxide. Besides, the separation effect of prepared membranes will be tested for the selective removal of organic contaminants from the water. Our laboratory is focused on the topic of membrane separation for more than 15 years. Currently, we participate in two grant projects of the GA CR aimed at increasing the efficiency of membrane separation processes. This doctoral thesis is thematically linked to these projects.

High resolution spectroscopy in the THz and MW regions

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering

High resolution spectroscopy in the THz region

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering

Hygroscopicity of aerosol particles

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering
Also available in programme: Chemistry
Theses supervisor: Ing. Vladimír Ždímal, Dr.

Annotation

Hygroscopicity of aerosol particles is their ability to bind air humidity. This changes their shape, size and phase behavior. Hygroscopicity affects the ability of particles to become cloud condensation nuclei, their optical properties, global climate change, and human health. The aim of the project is to study hygroscopicity of aerosol particles in the laboratory and in the atmosphere. In the laboratory, aerosol particles composed of substances commonly found in atmospheric aerosols will be generated and their hygroscopicity studied using HTDMA spectrometer. At the National Atmospheric Observatory Kosetice, atmospheric aerosol will be sampled using spectrometers HTDMA, SMPS, APS and AMS. Moreover, samples on filters and impactors will be analyzed in the laboratory. Experimental results will be compared with model predictions.

Interaction of selected tracers with cementitious materials

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering

Laser and heat-induced redox processes for deposition of novel structures for solar-light photocatalysis

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering
Also available in programme: Chemistry
Theses supervisor: RNDr. Radek Fajgar, CSc.

Annotation

There is great ongoing interest in semiconductors including TiO2-based materials due to their potential in solar energy-to-electric conversion (solar cells) and solar energy-to-chemical energy conversion (water splitting and photo-catalyzed degradation of pollutants in atmosphere and water). Much recent attention to improve these materials for efficient solar-light catalysis is documented in the literature. In this project we propose a novel approach to these materials based on redox paths between metal oxides, which are induced by laser excitation and conventional heat treatment. Highly non-equilibrium deposition conditions due to laser excitation are expected to affect the electronic structure and reactivity of potential reactants to form products not observed under ambient conditions.

Machine Learning in Computational Spectroscopy

Department: Department of Physical Chemistry, Faculty of Chemical Engineering

Annotation

Artificial intelligence and machine learning approaches have recently witnessed a massive development in various fields of science and technology. In the suggested thesis, the candidate will apply these techniques into the field of computational spectrsocopy with a focus on electronic spectroscopies. For more information, see http://photox.vscht.cz

Modeling of ultrafast processes in radiation chemistry

Department: Department of Physical Chemistry, Faculty of Chemical Engineering

Annotation

The enormous experimental development allows for a direct study of electron photoemission from water and solutions. New, hithertho unknown phenomena have emerged. The Intermolecular Coulomb Decay represents one example. The new phenomena can give rise to novel spectroscopies or to application in radiooncology. The proposed Thesis will focus on the exploration of these phenomena, using the methods of quantum theory of molecules and molecular simulations. For more information, see http://photox.vscht.cz/

Molecular Simulations of Atmospheric Aerosols

Department: Department of Physical Chemistry, Faculty of Chemical Engineering

Annotation

Atmosphere of Earth is a unique chemical reactor. Light induced reactions play a prominent role in the intiation of many important chemical reactions. Many of the atmospheric processes also take place within heterogeneous processes, e.g. on the surface of aerosols or dust particles. The project focuses on theoretical modeling of chemical and photochemical processes in the stratosphere and in the troposhere. The whole toolbox of theoretical methods will be used within the project. For more information, see http://photox.vscht.cz/

Molecular simulations of electrode-electrolyte interface

Department: Department of Physical Chemistry, Faculty of Chemical Engineering

Annotation

The thesis will focus on theoretical study of the interfaces between the electrode material and electrolytes. Extremely concentrated electrolytes will be studied as well, especially in the context of novel energy sources. The work will include techniques of quantum chemistry and statistical mechanics. For more information, see http://photox.vscht.cz/

New nanostructured carbon nanotubes-based composite membranes for selective gas separation

Department: Department of Physical Chemistry, Faculty of Chemical Engineering
Theses supervisor: doc. Ing. Karel Friess, Ph.D.

Annotation

Membrane separation processes (MSP) belong to the modern technologically significant separation methods. Furthermore, MSP are less economical demanding and more eco-friendly industrial processes compared to the conventional separation techniques used in chemical, petrochemical, pharmaceutical and food industries. The most significant industrial applications of MSP for gas separation are focused on the separation of helium from natural gas, separation of hydrogen from hydrocarbons, carbon monoxide or nitrogen and also for removing carbon dioxide from biogas or organic vapours from the air. Generally, single-wall carbon nanotubes (SWCNT) and graphene oxide (GO) based membrane materials belong to the modern and dynamically growing group of materials that have many interesting properties. Especially, this work will be targeted on SWCNT-GO-based separation of hydrogen from carbon dioxide or from other gases. Our laboratory is focused on the topic of membrane separation for more than 15 years. Currently, we participate in two grant projects of the GA CR aimed at increasing the efficiency of membrane separation processes. This doctoral thesis is thematically linked to these projects. The thesis will be focused on the study of theoretical and experimental aspects of the transport of gases and their mixtures in GO and polymer-based membranes.

Preparation and electrochemical studies of polymer layers for bioanalytical applications

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering

Preparation of nanostructured materials for C2-C3 hydrocarbon generation from CO2 in electrochemistry

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering
Also available in programme: Chemistry
Theses supervisor: RNDr. Vladislav Dřínek, CSc.

Annotation

Reduction of waste gaseous products in industry anticipates a capture or other form of CO2 decrease. Simultaneously, a burst production of electrical energy from wind farms and/or photovoltaics parks enables an (electrochemical) generation of simple hydrocarbons from a waste CO2. Therefore, it is advisable to search for novel electrode materials for effective electrochemical reactions. The materials will be based on selected metal silicides and germanides prepared in nanostructured form. The doctoral student will synthetize the materials using laser chemistry and CVD and study by means of analytical techniques available in laboratory.

Preparation of solid surfaces with a molecular receptor covalently anchored, and studies of their usability in sensors construction.

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering
Also available in programme: Chemistry

Annotation

The aim of this work is to modify the chemical structure of molecular receptors functional in solution so that they can be covalently attached to a solid surface or prepare a polymer. Study the functionality and usability of such materials for sensor construction.

Spectroscopic analysis of biologically active compounds in the solid state

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering
Also available in programme: Chemistry
Theses supervisor: prof. RNDr. Petr Bouř, CSc.

Annotation

Drugs, food components or other biologically active substances often need to be analyzed in the solid state. We will concentrate on the detection of model systems using infrared and Raman spectroscopic methods. These methods are relatively easy to use, but may have sensitivity limits, require special sample preparations and the interpretation of the spectra can be difficult. In the project, we will try to complete unpolarized measurements by vibrational optical activity and develop computational and simulation tools for prediction and interpretation of the spectra.

Structure and reactions of solvated electron

Department: Department of Physical Chemistry, Faculty of Chemical Engineering

Annotation

Solvated electron is an interesting redox species. Hydrated electron, i.e. the electron solvated in water, is a short living transient species (picosecond lifetime). It turns out that the solvated and presolvated electron play a major role in radiation damage of biomolecules and in atmospheric chemistry. The subject of the proposed Thesis is the interaction of high energy radiation and the research of solvated electron fomration and reactivity. For more information, see http://photox.vscht.cz/

Structure of carbohydrates investigated by NMR spectroscopy and molecular modeling

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering
Also available in programme: Chemistry
Theses supervisor: Ing. Radek Pohl, Ph.D.

Annotation

Carbohydrates are the most abundant biomolecules with enormous structural diversity. They are present in the Nature in the form of mono-, di-, oligo- or polysaccharides but also as a part of glycoconjugates such as glycoproteins, peptidoglycans or glycolipids. Consequently, this structural variety makes carbohydrates the least exploited among biomolecules. In addition to the structural diversity, originating from multi-linkage and branching of monosaccharides, carbohydrates are usually flexible molecules that can exist in various conformations. All this makes structural studies of carbohydrates difficult and challenging.
NMR spectroscopy is, among other experimental techniques, the most exploited method in determination of carbohydrate structure. The advantage of NMR is the possibility to study molecules of interest in both solution and solid state and at the same time correlate multiple parameters (chemical shift, coupling constants, NOE, relaxation times) with the structure. On the other hand, NMR spectra of carbohydrates are complex due to significant signal overlap and averaging of NMR parameters in solution experiments. Many NMR parameters respond sensitively to changes in structure, which is however not directly deducible from NMR spectra. Therefore, a combination of experimental NMR with molecular modeling techniques is frequently used in carbohydrate structure determination.
The aim of the PhD project is studying of carbohydrate structures by NMR spectroscopy and explore various NMR techniques in combination with molecular modelling that can be used in order to fulfil this task. Particular emphasis will be given to the sensitivity of NMR parameters to conformational changes and to the influence of the environment on carbohydrate structure. The studied compounds will be synthesized in a collaborating laboratory of Dr. Kamil Parkan at UCT Prague.

Study of compounds abused for doping by LC-MS

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering
Theses supervisor: doc. Dr. RNDr. David Sýkora

Study of conformation and solvation envelops of bioactive compounds in solution via NMR

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering
Also available in programme: Chemistry

Annotation

The work deals with conformations and solvation envelopes of biologically important substances (drugs) using NMR. The aim is to develop experimental methods to obtain detailed information about the conformers of substances in solution, and their interaction with solvent molecules or solutes. The aim is to correlate the information obtained with the structure of substances in the crystals, physicochemical properties and biological activity.

Study of pharmacokinetics and metabolism of psychoactive compounds by LC-MS

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering
Theses supervisor: doc. Dr. RNDr. David Sýkora

Study of potential pharmaceuticals based on lipopeptides by LC-MS

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering
Theses supervisor: doc. Dr. RNDr. David Sýkora

Study on transformations of organic aerosols

Department: Department of Analytical Chemistry, Faculty of Chemical Engineering
Also available in programme: Chemistry
Theses supervisor: Ing. Vladimír Ždímal, Dr.

Annotation

Secondary organic aerosols (SOA) as important components of atmospheric aerosols influence Earth’s climate, human health and life expectancy. They are produced by atmospheric photooxidations of anthropogenic and biogenic volatile organic compounds (BVOCs) via gas-to-particle conversion. Terpenes and isoprenes belong to the most abundant chemical species detected in BVOC emissions. They can be oxidized to form semi- and low-volatile carbonyls, acids, and other products, transitioning between gas and particulate phase. To correctly describe these transformations by mathematical models, knowledge of thermodynamic and transport properties of these compounds is needed. The doctoral student will study these phenomena using advanced aerosol instrumentation including on-line chemical and physical characterization of particles by mass spectrometry.

Synthesis of biodegradable amphiphilic block copolymers and their application in drug delivery formulation

Department: Department of Computing and Control Engineering, Faculty of Chemical Engineering

Annotation

Synthetic biodegradable polymers have attracted substantial attention in the field of drug delivery because of their attractive characteristics such as renewability, biocompatibility, biodegradability and low toxicity. Among various biodegradable polymers, polyesters like polylactide is one of the most used one in the medical field. This project deals with the preparation of PLA based copolymers bearing functional groups. Depending on the desired type of functionalization, appropriate synthetic methods will be applied. These biocompatible copolymers will allow preparing highly miscible drug/polymer delivery systems in a form of amorphous solid dispersions using different approaches.


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