The acoustic signal associated with the plasma formation during the Laser-Induced Breakdown Spectroscopy (LIBS) will be studied. Investigation of the frequency spectrum of the acoustic signal during ablation of various materials as well as study concerning the shot-to-shot evolution of the laser-induced crater morphology and plasma emission lines will be the main topic of this work. The previous results confirm that the acoustic signal is well correlated with the target hardness/density and also can be used as an ablation rate indicator. Acoustic signal provides new information relative to the ablation process that is independent of the LIBS spectrum.

Školitel

doc. Mgr. Karel Novotný, Ph.D.

OBJECTIVES: Use inorganic and organic nanoparticles as labels for sensitive mass spectrometry detection. The method allows detection of a single molecule on a tissue section or another suitable substrate.

EXAMPLES of doctoral projects:

- Development of sample preparation protocol for specific detection of selected markers on sections of 3D cell aggregates, other tissues and substrates.

- Optimization of specific labelling with nanoparticles. The specificity will be based on antibody-antigen and avidin-biotin interactions, aptamer bindings, nucleic acid pairing etc.

- Development of nanoparticle detection schemes using inductively coupled plasma (ICP) and laser desorption/ionization (LDI) techniques.

- Study of nanoparticle transport efficiency in ICP MS. Confocal fluorescence and electron microscopy will be used as reference methods.

MORE INFORMATION: bart.chemi.muni.cz

Školitel

prof. Mgr. Jan Preisler, Ph.D.

Isoelectric focusing enables efficient separation of charged compounds according to their isoelectric points. However, this separation technique requires creation of stable pH gradient and its visualization is connected with the utilization of inner standards, so-called isoelectric point markers [1,2]. Identification of each marker then provides an immediate overview of the ongoing focusing and pH gradient formation.

The dissertation thesis will be focused on analysis and applications of the markers of isoelectric point in different formats of isoelectric focusing. One area will cover research of dual fluorescence detection which is capable to selectively and sensitively detect markers and fluorescent analytes or alternatively two sets of markers fluorescing on different wavelengths. Ultraviolet light emitting diode (UV-LED) excitation light source with exchangeable UV-LEDs will be developed for such task. The research will be also focused on development of a method of free flow isoelectric focusing for separation of various biological agents. The outcomes of the work will contribute to the set of available separation methods based on isoelectric focusing together with enabling determination of isoelectric points of investigated analytes. Moreover, the obtained results will give further insight into topics of pH gradient creation, stability and linearity.

References:

[1] F. Duša, D. Moravcová, K. Šlais, Low-molecular-mass nitrophenol-based compounds suitable for the effective tracking of pH gradient in isoelectric focusing, Analytica Chimica Acta. 1076 (2019) 144–153. https://doi.org/10.1016/j.aca.2019.05.010.

[2] M. Ansorge, B. Gaš, M. Boublík, M. Malý, J. Šteflová, V. Hruška, G. Vigh, CE determination of the thermodynamic pKa values and limiting ionic mobilities of 14 low molecular mass UV absorbing ampholytes for accurate characterization of the pH gradient in carrier ampholytes-based IEF and its numeric simulation, ELECTROPHORESIS. 41 (2020) 514-522. https://doi.org/10.1002/elps.201900381.

Školitel

Mgr. Filip Duša, Ph.D.

OBJECTIVES: These complexes are widely used in medicinal chemistry for diagnostic and therapeutic purposes (e.g. PET/SPECT, MRI, radiotherapy, etc.) and therefore they should exhibit high thermodynamic stability and kinetic inertness for possible in vivo utilization. Some newly prepared macrocyclic ligands and their metal complexes are studied from thermodynamic, kinetic and spectroscopic point of view in order to optimize the structural design of ligands for given purposes. The research is carried out in framework of COST CA18202 Action (2019-2023).

EXAMPLES of doctoral projects:
* Thermodynamic and kinetic study of new macrocyclic ligands with chosen metal ions as models for radioisotope labelling
* Metal complexes mimicking enzyme activity
* Metal complexes as chemical sensors
* Development of new analytical methods for analysis of new chelating ligands and their metal complexes - collaboration with industrial partners

Školitel

prof. RNDr. Přemysl Lubal, Ph.D.

OBJECTIVES: The dissertation projects focus on matrix-assisted laser desorption ionization mass spectrometry imaging (MALDI MSI) for visualization of spatial distribution of biologically important compounds without chemical labelling.

EXAMPLES of doctoral projects:

- Development of sample preparation protocols for MALDI MSI. Samples may include 3D cell aggregates or other biological tissues.

- MALDI MSI of perifosine and other antitumor agents in 3D cell aggregates.

- Optimization of reactions on tissue sections. The aim will be, e.g., determination of double bond position in fatty acid chains in lipids.

MORE INFORMATION: bart.chemi.muni.cz

Školitel

prof. Mgr. Jan Preisler, Ph.D.

Školitel

Ing. František Foret, CSc.

During this thesis the research will be focused on the development of methods based on labelling of antibodies by nanoparticles and preparation of molecularly imprinted polymers and their application for imaging of proteins and elements in soft tissues. Moreover, improving of lateral resolution and calibration processes will be optimized with respect to reach sufficient limit of detection and lateral resolution.

Školitel

doc. Mgr. Tomáš Vaculovič, Ph.D.

Školitel

doc. RNDr. Petr Kubáň, Ph.D.

OBJECTIVES: Separation methods are widely employed in broad range of analysis in practice, e.g. in food and pharmaceutical industry, environmental and clinical analysis. The project will be focused on development and validation of new analytical methods using techniques for separation of analytes having ionic nature forming supramolecular complexes with (un)charged hosting molecules. These general methodologies will be applied on analysis of real samples. The project will be caried out in collaboration with Faculty of Pharmacy of Masaryk University.

EXAMPLES of doctoral projects:
* ITP/CZE/IC analysis of organic compounds after their derivatization
* ITP/CZE/IC analysis of chiral compounds
* ITP/CZE/IC analysis of drugs and their metabolites
* Supramolecular chemistry in separation methods

Školitel

prof. RNDr. Přemysl Lubal, Ph.D.

Vývoj metod pro sledování prostorové distribuce prvků v různých materiálech na principu spektroskopie laserem buzeného plazmatu. Vývoj a optimalizace konfigurace a experimentálních parametrů sestavy na signál. Použití pokročilých chemmometrických postupů pro vyhodnocení naměřených dat.

Školitel

doc. Mgr. Karel Novotný, Ph.D.

Práce se bude věnovat metodám LA-ICP-MS a LIBS, které využívají pro analýzu působení laserového pulzu na povrch vzorku. Bude studováno mikropazma, jehož vlastnosti jsou zásadní pro metodu LIBS (teplota, rozpínání, časový průběh, hustota částic...) a vznikající aerosol, jehož kvalita určuje správnost a přesnost metody LA-ICP-MS (velikostní distribuce čístic, koncentrace částic, složení částic, účinnost transportu...). Bude sestrojena komora pro simultánní provoz obou metod za použití jednoho laseru. Studovány budou různé parametry laseru a různá úprava povrchu vzorků (hrubost, plazmové napařování, nanočástice).

Školitel

Mgr. Markéta Holá, Ph.D.

Development of conection of capillary electrophoresis with ICP. Application for analysis of nanoparticles.

Školitel

doc. Mgr. Tomáš Vaculovič, Ph.D.

Práce se týká následujích témat:

• bodová lokální analýza minerálů
• plošné mapování vzorků pro zjištění distribuce prvků
• datování minerálů
• využití instrumentace LA 193 nm a 213 nm, kvadrupólový ICP-MS a sektorový ICP-MS

Školitel

Mgr. Markéta Holá, Ph.D.

OBJECTIVES: Nanoparticles are widely employed in all branches of Chemistry. The project will be focused on the synthesis of some tailored nanoparticles and their application in development of new analytical techniques for sensitive determination of biologically important molecules.

EXAMPLES of doctoral projects:
* Surface enhanced molecular spectroscopy (e.g. Raman/fluorescence/CD spectroscopy) of NP’s modified for determination of chosen analytes
* Development of new optical sensors and sensor arrays based on NP’s

Školitel

prof. RNDr. Přemysl Lubal, Ph.D.

Experimentální část práce bude zahrnovat vývoj nových mikroextrakčních technik, které jsou založeny na selektivních přechodech analytů přes semi-permeabilní fázová rozhraní [1,2]. Při přechodu analytů bude využito difuze [1] nebo bude přechod urychlen účinkem elektrického pole [2]. Výsledné mikroextrakční techniky budou spojeny off-line nebo in-line s vhodnými analytickými metodami (primárně s kapilární elektroforézou) a adekvátnost takového spojení bude demonstrována analýzami biologicky, klinicky a toxikologicky významných analytů v reálných komplexních vzorcích jako je moč, krevní sérum/plasma a plná krev. [1] Kubáň, P., Boček, P., J. Chromatogr. A 1234 (2012) 2-8. [2] Kubáň, P., Šlampová, A., Boček, P., Electrophoresis 31 (2010) 768-785.

Školitel

RNDr. Pavel Kubáň, DSc.

Školitel

doc. RNDr. Petr Kubáň, Ph.D.

Vývoj technik umožňující selektivní detekci biomolekul značených kovovými nanočásticemi pomocí spektroskopie laserem buzeného plazmatu. Vývoj metod pro rychlou detekci biomolekul s vysokým prostorovým rozlišením a citlivostí.

Školitel

doc. Mgr. Karel Novotný, Ph.D.

Preparation of hypercrosslinked polymer-based monolithic stationary phases allowing size-based separation of proteins and separation of peptides in gradient elution liquid chromatography.

Školitel

doc. RNDr. Jiří Urban, Ph.D.

1. Prepare a literature survey on charged molecular silicon phosphates and phosphonates.
2. Synthesize new charged compounds containing Si-O-P bonds.
3. Characterize the molecular compounds by appropriate methods.
4. Apply the prepared molecules in heterogeneous catalysis with a special focus on reaction between carbon dioxide and epoxides.

Školitel

Mgr. Aleš Stýskalík, Ph.D.

The research is focused on the synthesis of new polytopic ligands and their utilization in the construction of functional coordination polymers (porous, luminescent). The attention is given to robust architectures of MOFs, which can be exploited as matrices for crystallization of small molecules (crystalline sponges). Another line of research includes the search for a functional connection between metal complexes and organic macrocycles and molecular clips. Using a rotating anode dual-wavelength X-ray diffractometer, we are able to determine structures even of very tiny crystals and of very complex systems with large unit cells.

Školitel

doc. Mgr. Marek Nečas, Ph.D.

1. Prepare a literature survey on molecular silicon phosphates and phosphonates.
2. Synthesize new molecular compounds containing Si-O-P bonds.
3. Characterize the prepared molecules with appropriate methods.
4. Apply the molecular compounds in the synthesis of porous silicophosphate and silicophosphonate materials.

Školitel

Mgr. Aleš Stýskalík, Ph.D.

Many transition-metal complexes are known to be biologically active. This applies particularly to coordination compounds containing platinum represented by clinical drugs cisplatin, carboplatin, and oxaliplatin. Highly promising compounds with antimetastatic potential contain ruthenium active core. We are working on the development of novel ruthenium and platinum coordination compounds containing anchors designed for binding with macrocyclic carriers from the family of cyclodextrins, cucurbiturils or calixarenes.
This project includes the synthesis of a series of mono and multinuclear, homo and heteroleptic metallocomplexes containing mono or polydentate ligands possessing hard or soft donor atoms. The molecular and supramolecular structures of compounds are characterized by using modern methods of NMR spectroscopy, ESI-MS, and ITC. Automatic crystallization robotics together with advanced crystallization techniques are employed to grow monocrystals and to reveal further structural details of complexes in the solid state by X-ray diffraction.
References:
1) Sojka, M.; Fojtu, M.; Fialova, J.; Masarik, M.; Necas, M.; Marek, R. Locked and Loaded: Ruthenium(II)-Capped Cucurbit[n]Uril-Based Rotaxanes with Antimetastatic Properties. Inorg. Chem. 2019, 58 (16), 10861-10870. https://doi.org/10.1021/acs.inorgchem.9b01203.
2) Chyba, J.; Novák, M.; Munzarová, P.; Novotný, J.; Marek, R. Through-Space Paramagnetic NMR Effects in Host-Guest Complexes: Potential Ruthenium(III) Metallodrugs with Macrocyclic Carriers. Inorg. Chem. 2018, 57 (15), 8735-8747. https://doi.org/10.1021/acs.inorgchem.7b03233.
3) Szymański, M.; Wierzbicki, M.; Gilski, M.; Jędrzejewska, H.; Sztylko, M.; Cmoch, P.; Shkurenko, A.; Jaskólski, M.; Szumna, A. Mechanochemical Encapsulation of Fullerenes in Peptidic Containers Prepared by Dynamic Chiral Self-Sorting and Self-Assembly. Chemistry - A European Journal 2016, 22 (9), 3148-3155. https://doi.org/10.1002/chem.201504451.

Školitel

prof. RNDr. Radek Marek, Ph.D.

Předložený projekt navazuje na diplomovou práci Mgr. Jakuba Nagyho "Teoretické studium hybridních fosfosilikátových materiálů" obhájenou na Ústavu chemie PřF MU v lednu 2022. Výpočty, které byly v práci provedeny, vedly k vytvoření sady cyklických modelů silikofosfátů s křemíkem v koordinaci 4, 5, nebo 6 s postupnou náhradou několika fosfátových skupin acetáty. Dále ukázaly souvislosti mezi chemickým stíněním centrálního atomu křemíku, úhly mezi vazbami, jichž se centrální křemík účastní, a chemickou identitou substituentů. Hlavní otázkou experimentalistů na počátku celého projektu však bylo pochopení snížené reaktivity silikofosfátů vzhledem k tvorbě hypervalentních struktur, jsou-li některé z fosfátových skupin v reaktantu v koordinaci 4 nahrazeny acetáty. Studium mechanismu reakce čtyřkoordinovaného "čistého" vs. hybridního silikofosfátu s vazebným partnerem bude hlavní náplní předkládaného doktorského projektu. Pro vybranou sadu čtyřkoordinovaných čistých a hybridních silikofosfátů bude metodou DFT modelován povrch reakční potenciální energie, identifikovány tranzitní stavy s dostatečně nízkou energií a jim příslušející produkty. Konečným výstupem předpokládaných publikací bude pochopení zákonitostí mezi identitiou a konformací reaktantu a výškou aktivační bariéry pro příslušnou kondenzační reakci.

Školitel

doc. Mgr. Markéta Munzarová, Dr. rer. nat.

OBJECTIVES: These dissertation projects will focus on one of several possible topics. All of them are aimed at the synthesis and complete chemical and structural characterization of new molecules. The characterization will be based on advanced techniques, such as single-crystal X-ray diffraction, liquid and solid state NMR spectroscopy, IR and Raman spectroscopy, thermal analysis, magnetic measurements, and UV-vis spectroscopy. The actual thesis direction will be decided based on student's interest and discussion with the supervisor.

EXAMPLES of potential student doctoral projects:

- Synthesis of polynuclear molecular precursors of metal phosphates and silicates

Molecular building blocks are polyhedral molecules that mimic structural units present in zeolites, MOFs and other 3D networks. The aim of this project is to synthesize and structurally characterize new types of polynuclear molecular precursors that could be used to directed synthesis of framework metal phosphates and silicates.

- Synthesis of metallophosphonate molecular and polymeric complexes of 3d and 4f metals

This project will be directed at the synthesis of new polynuclear homometallic and heterometallic molecular and polymeric phosphonate complexes, their structural characterization, investigation of their magnetic properties, and reactivity.

- Studies of alumazene addition and substitution reactions

Alumazene is a heavy analogue of benzene, however, its chemical reactivity is quite different. This project will examine various reaction modes with suitable reagents, such as addition and substitution reactions, with the aim to isolate and characterize the new types of products.

PLEASE NOTE: before initiating the formal application process to doctoral studies, all interested candidates are required to contact Prof. Jiri Pinkas (jpinkas@chemi.muni.cz) for informal discussion.

Školitel

prof. RNDr. Jiří Pinkas, Ph.D.

Jedním z možných předmětů práce je počítačové modelování elektronové struktury a stability vybraných fází pomocí metody FLAPW (Full-potential Linearized Augmented Plane Wave) nebo pseudopotenciálového kódu VASP (Vienna Ab initio Simulation Package). Získané informace o elektronové struktuře, energetických, magnetických a mechanických vlastnostech studovaného materiálu budou následně rozšířeny o studium poruch krystalové mříže a jejich vlivu na stabilitu a vlastnosti materiálů. Aktuálně řešené problémy se týkají stability nanokompozitů, hranic zrn a fázových rozhraní.

Kromě kvantově mechanického modelování je též možné se zabývat semiempirickým termodynamickým modelování fázových rovnovah a fázových diagramů pomocí metody CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry). Toto studium je zaměřeno na systémy obsahující intermetalické fáze, neboť tyto struktury vykazují specifické vlastnosti, které významným způsobem ovlivňují chování technologicky významných materiálů. Na základě znalosti stability intermetalických fází v závislosti na teplotě a složení bude možné předvídat chování studovaných systémů.

Informace o tvorných teplech vybraných fází vzhledem k standardním stavům čistých složek potřebné pro modelování pomocí metody CALPHAD je možné získat z kvantově-mechanických výpočtů, a proto je možné se v disertační práci věnovat oběma typům výpočtů.

Pro studium bude vybrána modelová kovová soustava.

Školitel

doc. Mgr. Jana Pavlů, Ph.D.

Tato práce bude zkoumat nejen materiály s ideální krystalovou strukturou, ale především se bude věnovat systémům obsahujícím strukturní defekty, jako jsou nečistoty, vakance, hranice zrn mezi zrny jedné fáze nebo mezifázové hranice vzniklé mezi dvěma fázemi tvořícími nanokompozity a jejich kombinacím. V případě materiálů obsahujících magnetické prvky (Fe, Ni, Co) bude studován vliv hranic zrn, mezifázových hranic, vakancí a nečistot na magnetické uspořádání. V případě rozhraní bude analyzováno, zda se přidané nečistoty rozpustí v příslušných fázích nebo budou segregovat na rozhraní.

Pro získání relevantních fyzikálních charakteristik intermetalických fází a jejich rozhraní (atomová konfigurace, magnetické momenty v oblastech rozhraní, energie tvorby rozhraní atd.) bude použit pseudopotenciálový kód VASP (Vienna Ab initio Simulation Package).

Školitel

doc. Mgr. Jana Pavlů, Ph.D.

Povrchy a vnitřní rozhraní patří mezi velice časté planární defekty vyskytující se v krystalických materiálech. Tyto defekty jsou schopny ovlivnit magnetické vlastnosti materiálů, kdy u magnetických materiálů může docházet ke zvýšení jejich magnetického momentu [1] a u materiálů nemagnetických dokonce k indukování magnetického momentu na atomech při povrchu [2,3]. Experimentální studie naznačují, že ke generování magnetického momentu by mohlo docházet u oxidů, jako je HfO2 nebo TiO2 [4]. Bohužel tyto studie neposkytují detailní vysvětlení tohoto jevu na atomární úrovni. Ani není známa termodynamická a mechanická stabilita těchto materiálů. Navrhovaná doktorská práce se bude tudíž soustředit na výpočty chybějících charakteristik povrchů vybraných v souvislosti s magnetismem. Ke studiu budou využity kvantově-mechanické metody.

Literatura:

[1] M. Friák, V. Buršíková, N. Pizúrová, J. Pavlů, Y. Jirásková, V. Homola, I. Miháliková, A. Slávik, D. Holec, M. Všianská, N. Koutná, J. Fikar, D. Janičkovič, M. Šob, J. Neugebauer, Elasticity of phases in Fe-Al-Ti superalloys: Impact of atomic order and anti-phase boundaries, Crystals 9 (2019) 299.

[2] M. Venkatesan, C. B. Fitzgerald, and J. M. D. Coey, Unexpected magnetism in a dielectric oxide, Nature 430 (2004) 630.

[3] F.-S. Meng, M. Všianská, M. Friák, M. Šob, Surface-induced magnetism in intermetallics: Ni3Ge compound as a case study, Journal of Magnetism and Magnetic Materials 474 (2019) 273.

[4] N. H. Hong, J. Sakai, N. Poirot, and V. Brizé: Room-temperature ferromagnetism observed in undoped semiconducting and insulating oxide thin films, Phys. Rev. B 73 (2006) 132404.

Školitel

doc. Mgr. Jana Pavlů, Ph.D.

Understanding the chemistry of nitrogen bases, nucleosides and their phosphates, oligo- and polynucleotides (or even nucleic acids or regions thereof) is crucial for a number of important applications ranging from diagnostics to targeted drug development. Within the scope of the presented topic, systematic research of structural series of these compounds will be performed by electrochemical methods (voltammetry, RDE,EIS) in combination with independent approaches - spectrometric (UV-VIS, EPR, NMR, spectro-electrochemistry) and theoretical methods (quantum mechanical calculations – cooperation with Prague, JH Institute of Physical Chemistry). In particular, the aim is to understand (and model) the reaction mechanisms of the compounds and to determine the relationship between structure, redox properties and biological effect.

EXAMPLES of possible research student projects:

development of cheap unmodified and modified sensors (pencil graphite leads, compact disc - trodes, screen printed electrodes);

development of perspective electroanalytical methods, e.g., elimination voltammetry;

determination of proteins (e.g., insulin, trombin) by electro-catalyzing metal nanoparticles;

study of the structure-electrochemical activity of biomolecules (effect of methylation).

OTHER useful information: LABIFEL - Laboratoře biofyzikální chemie a elektrochemie - https://www.sci.muni.cz/labifel/

Školitel

prof. RNDr. Libuše Trnková, CSc.

Development of novel coordination compounds of transition metals is stimulated by their broad applications in chemical catalysis, material science, and medical treatment or diagnosis. Understanding their chemical properties (stability, reactivity, formation of host-guest complexes) requires their molecular and electronic structure to be known. We use modern methods of NMR spectroscopy to investigate the above-mentioned systems in detail.
The presence of heavy metal atoms, open-shell character, conformational flexibility, and supramolecular interactions with binding partner must be carefully considered. Thus, the interpretation of NMR experiments requires synergy with various computational tools of quantum chemistry and molecular modelling. The general goal of this study is to apply developed methodology for the structure characterization of new metallocomplexes associated with various cavitands.
Selected references:
1) Novotny, J; Sojka, M; Komorovsky, S; Necas, M; Marek, R, 2016: Interpreting the Paramagnetic NMR Spectra of Potential Ru(III) Metallodrugs: Synergy between Experiment and Relativistic DFT Calculations. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 138(27), p. 8432-8445, DOI: 10.1021/jacs.6b02749.
2) Chyba, J; Novak, M; Munzarova, P; Novotny, J; Marek, R, 2018: Through-Space Paramagnetic NMR Effects in Host-Guest Complexes: Potential Ruthenium(III) Metallodrugs with Macrocyclic Carriers. INORGANIC CHEMISTRY 57(15), p. 8735-8747, DOI: 10.1021/acs.inorgchem.7b03233.
3) Novotny, J; Prichystal, D; Sojka, M; Komorovsky, S; Necas, M; Marek, R, 2018: Hyperfine Effects in Ligand NMR: Paramagnetic Ru(III) Complexes with 3-Substituted Pyridines. INORGANIC CHEMISTRY 57(2), p. 641-652, DOI: 10.1021/acs.inorgchem.7b02440.
4) Jeremias, L; Novotny, J; Repisky, M; Komorovsky, S; Marek, R, 2018: Interplay of Through-Bond Hyperfine and Substituent Effects on the NMR Chemical Shifts in Ru(III) Complexes. INORGANIC CHEMISTRY 57(15), p. 8748-8759, DOI: 10.1021/acs.inorgchem.8b00073.
5) Bora, PL; Novotny, J; Ruud, K; Komorovsky, S; Marek, R, 2019: Electron-Spin Structure and Metal-Ligand Bonding in Open-Shell Systems from Relativistic EPR and NMR: A Case Study of Square-Planar Iridium Catalysts. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 15(1), p. 201-214, DOI: 10.1021/acs.jctc.8b00914.

Školitel

prof. RNDr. Radek Marek, Ph.D.

Elimination voltammetry with linear scan (EVLS) is a software method that transforms the total current-voltage records into elimination functions providing new useful information about electrode processes. The EVLS procedure works based on different dependence of partial currents on the polarization rate. Total voltammetric currents measured at different scan rates are combined into elimination functions, eliminating some partial currents and conserving others. The aim of the dissertation will be further research and development of elimination voltammetry as an electroanalytical tool for the study of electrode processes and for understanding the function of sensitive and selective electrochemical sensors. The task of the dissertation will be not only the creation of new EVLS models but also their experimental confrontation,
which will be the driving force behind the development of this method.

References
[1] A. J. Bard, L. R. Faulkner: Electrochemical Methods: Fundamentals and Applications, 2nd Edition, N.Y. Wiley, 2001.
[2] O. Dracka, J. Electroanal. Chem. 402 (1996) 19-28.
[3] L. Trnkova, J. Electroanal. Chem. 582 (2005) 258-266.
[4] L. Trnkova, Application of EVLS in Bioelectrochemistry; in: Utilizing of Bio- Electrochemical and Mathematical Methods in Biological Research, Vol. 4. (Adam V. and Kizek R. eds.). Research Signpost, Kerala, India 2007, page 52.
[5] L. Trnkova, J. Electroanal. Chem. 905 (2022)115961.

Školitel

prof. RNDr. Libuše Trnková, CSc.

Compounds on ice: Ice and snow, the solid forms of water, are very interesting reaction media. Organic compounds are mostly expelled from the inside to the surface of ice and to the veins between ice crystals. We study the compounds in these compartments by absorption, emission, microscopy, and reactivity. These compartments differ from the original solution: the concentration of impurities increases, and the amount of available protons changes. Electrical potential is created on the interface between ice and the solution during freezing. The above facts strongly affect the frozen compounds, whether in natural or human-induced freezing. We investigate the spectroscopy, speciation and compartmentation of compounds on ice to describe ice - compounds interactions.

Školitel

doc. Mgr. Dominik Heger, Ph.D.

OBJECTIVES: The work will be aimed at research in the field of solid matters, such as e.g. metals, alloys, nanoparticles, nanostructured materials and others via combination of thermal analysis and Knudsen effusion mass spectrometry. The research will include study of thermodynamic properties and study of phase equilibria, such as phase transformation temperatures, heats of sublimation, thermal stability etc. As the properties are closely related to a phase structure of a given system under study, a complementary experimental and theoretical study of phase properties and phase equilibria via methods of electron microscopy and CALPHAD approach for phase equilibria and phase diagram calculations will be conducted.

EXAMPLES of possible research student projects:

Study of thermodynamic properties of selected solid systems

Study of heat of sublimation of selected solid systems

Study of thermal stability and surface effects on nanoparticles

Study of catalytic properties of selected nanoparticles

OTHER useful information:

Laboratory of thermal analysis and KEMS

Laboratory of nanoparticle synthesis

Research group of thermodynamic modelling of materials

PLEASE NOTE: before initiating the formal application process to doctoral studies, all interested candidates are required to contact doc. Pavel Broz (broz@chemi.muni.cz) for informal discussion.

Školitel

doc. RNDr. Pavel Brož, Ph.D.

Úkolem doktoranda bude prozkoumat povrch potenciální energie vybraných organických elektrocyklizačních reakcí metodou funkcionálu hustoty. Konečným cílem tohoto tématu je - na základě strutur a energií nalezených lokálních minim a tranzitních stavů - pochopit vlivy substituentů na stereochemické chování Diels-Alderových reakcí, vedoucích ke vzniku vybraných enedionů. Téma bude vedeno ve spolupráci s experimentální skupinou organické syntézy na Ústavu chemie PřF (Doc. Kamil Paruch, Dr. Jakub Švenda a Dr. Lukáš Maier).

Školitel

doc. Mgr. Markéta Munzarová, Dr. rer. nat.

OBJECTIVES: The work will be aimed at research in the field of advanced metal materials in various key areas such as thermoelectrics, hard and heat resistant alloys, lead free solders, nanoparticles, nanostructures and others. Experimental work will include preparation, characterisation and investigation of the materials properties as e.g. structure, thermal and phase properties, phase transformations etc. As the main methods, thermal analysis and Knudsen effusion mass spectrometry will be used. As complementary tools, methods of optical and electron microscopy will be utilized. Theoretical work will concern phase equilibria and phase diagram calculations based on semiempirical CALPHAD method, connected closely with the use of available ab-initio calculated energies of formation of phases.

EXAMPLES of possible research student projects:

Experimental and theoretical study of systems for perspective thermoelectric materials

Study of model systems for hard and heat resistant materials and thermodynamic description of phase equilibria

Study of thermodynamic behaviour and thermal stability of metal nanoparticles

Experimental and theoretical study of lead free-solder systems for high temperature application

OTHER useful information:

Laboratory of thermal analysis and KEMS

Research group of thermodynamic modelling of materials

PLEASE NOTE: before initiating the formal application process to doctoral studies, all interested candidates are required to contact doc. Pavel Broz (broz@chemi.muni.cz) for informal discussion.

Školitel

doc. RNDr. Pavel Brož, Ph.D.

Jedním z možných předmětů práce je počítačové modelování elektronové struktury a stability vybraných fází pomocí metody FLAPW (Full-potential Linearized Augmented Plane Wave) nebo pseudopotenciálového kódu VASP (Vienna Ab initio Simulation Package). Získané informace o elektronové struktuře, energetických, magnetických a mechanických vlastnostech studovaného materiálu budou následně rozšířeny o studium poruch krystalové mříže a jejich vlivu na stabilitu a vlastnosti materiálů. Aktuálně řešené problémy se týkají stability nanokompozitů, hranic zrn a fázových rozhraní.

Kromě kvantově mechanického modelování je též možné se zabývat semiempirickým termodynamickým modelování fázových rovnovah a fázových diagramů pomocí metody CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry). Toto studium je zaměřeno na systémy obsahující intermetalické fáze, neboť tyto struktury vykazují specifické vlastnosti, které významným způsobem ovlivňují chování technologicky významných materiálů. Na základě znalosti stability intermetalických fází v závislosti na teplotě a složení bude možné předvídat chování studovaných systémů.

Informace o tvorných teplech vybraných fází vzhledem k standardním stavům čistých složek potřebné pro modelování pomocí metody CALPHAD je možné získat z kvantově-mechanických výpočtů, a proto je možné se v disertační práci věnovat oběma typům výpočtů.

Pro studium bude vybrána modelová kovová soustava.

Školitel

doc. Mgr. Jana Pavlů, Ph.D.

OBJECTIVES: These dissertation projects will explore new routes to porous materials based on metallosilicates. The synthetic procedures will be based on non-hydrolytic sol-gel reactions. Developed procedures will be optimized with respect to maximizing surface area and pore volume and controlling chemical composition and catalytic activity in topical catalytic reactions (e.g. ethanol dehydration, ethanol to butadiene conversion, etc.).
EXAMPLES of potential student doctoral projects:

• Synthesis of aluminosilicates for ethanol dehydration
• Synthesis of metallosilicates for conversion of ethanol to 1,3-butadiene
• Synthesis of metal nanoparticles deposited on porous supports for ethanol dehydrogenation
• Synthesis of silicophosphates for ethanol dehydration

Further information at:
https://matchem.sci.muni.cz/laboratore/laborator-syntezy-materialu-a-jejich-prekurzoru-lamps

Školitel

Mgr. Aleš Stýskalík, Ph.D.

OBJECTIVES: These dissertation projects will explore new routes to porous materials based on metal oxides, silicates, phosphates and phosphonates, as well as hybrid inorganic-organic materials. The synthetic procedures will be based on non-hydrolytic sol-gel reactions. Developed procedures will be optimized with respect to maximizing surface area and pore volume and controlling chemical composition, surface functionalities, and pore size. The reactions will be also directed towards obtaining aerogels by specific drying techniques.

EXAMPLES of potential student doctoral projects:

- Synthesis of aluminophosphates and phosphonates by non-hydrolytic sol-gel methods

- Synthesis of inorganic porous matrices

- Synthesis of hybrid materials with high porosity

- Preparation of calcium phosphates by nonhydrolytic methods

- Synthesis of inorganic materials by electrospinning

Further information at:

https://matchem.sci.muni.cz/laboratore/laborator-syntezy-materialu-a-jejich-prekurzoru-lamps

PLEASE NOTE: before initiating the formal application process to doctoral studies, all interested candidates are required to contact Prof. Jiri Pinkas (jpinkas@chemi.muni.cz) for informal discussion.

Školitel

prof. RNDr. Jiří Pinkas, Ph.D.

OBJECTIVES: The aim of the research is experimental and theoretical study of nanostructured materials as nanoparticles, nanocomposites, etc. The main issue is laboratory preparation of promising materials complemented by their characterization and application studies. Important is also the studies of phase diagrams and phase transformations. The experiment can be connected with thermodynamic modelling of equilibrium states (CALPHAD method) and simulation of diffusion-controlled processes in materials. Materials under view are prepared mainly by methods of chemical synthesis. The aim is to synthesize new materials with high utility properties, functionalised nanostructures, and nanoparticles with properties enabling the introducing of new technologies (thermoelectrics, catalysis, sensors, diagnostics...).

EXAMPLES of student doctoral projects:

Thermodynamic assessment of the M-X-… chalcogenide system suitable for thermoelectric applications

Diffusion controlled phase transformations occurred in bimetallic M-N core-shell nanoparticles and their use in catalysis

The study of phase transformations of Me-X NPs by simultaneous thermal analysis.

Phase diagram calculations of M-X nanoparticles applied for hydrogen evolution.

Solvothermal synthesis of M-N Janus alloy nanoparticles

Microemulsion synthesis of sulphides of transition metals

The selection of materials to explore depends on the current grant support. However, a doctoral candidate proposal may be taken into account if the proposal is of significant scientific or application benefit and its realization is ensured.

More about research can be found on the websites:

Laboratory of nanoparticle synthesis

Laboratory of thermal analysis and KEMS

Research group of thermodynamic modelling of materials

PLEASE NOTE: before initiating the formal application process to doctoral studies, all interested candidates are required to contact prof. Jiri Sopousek (sopousek@mail.muni.cz) for informal discussion.

Školitel

prof. RNDr. Jiří Sopoušek, CSc.

Low solubility, biostability, and inefficient targeting of otherwise highly promising active pharmaceutical ingredients are often the limiting factors for their final approval for clinical use. We are developing a methodology to suppress these deficiencies by introducing a novel family of biocompatible macrocyclic carriers. The work consists of three main tasks: 1) the synthesis of covalent molecular capsules, 2) using these in analytical studies of their supramolecular host-guest interactions with selected drug candidates, and 3) carrying out further synthetic modifications of the capsules in order to fine-tune their affinity, activity, targeting, and release of drugs, which are based on results of complementary biological studies.

Školitel

prof. RNDr. Radek Marek, Ph.D.

Our group focuses on the development and photophysical studies of novel photochemically active compounds and fluorophores, emphasizing the use of photochemistry to solve some interdisciplinary problems in chemistry, biology, physics, and environmental sciences. The prospective student will use organic synthesis and physico-chemical tools in the course of his/her studies. The (photo)reaction mechanisms will be investigated using state-of-the-art techniques, such as nanosecond laser flash or femtosecond pump-and-probe spectroscopies.

Web page: https://photochem.sci.muni.cz/

Školitel

prof. RNDr. Petr Klán, Ph.D.

For highlights of our current research, please visit http://orgsyn.sci.muni.cz/

Školitel

Mgr. Jakub Švenda, PhD.

Student navrhne a provede syntézu nových organických sloučenin - potenciálních inhibitorů vybraných proteinových kináz. Nově připravené sloučeniny budou následně testovány ve spolupráci s interními a externími biologickými pracovišti.

Školitel

doc. Mgr. Kamil Paruch, Ph.D.

In 2010, our group discovered a new family of macrocyclic receptors, bambusurils. These macrocycles are priced for their ability to bind inorganic and organic anions in water and organic solvents. The PhD topic are aimed to develop synthesis of more complex bambusuril derivatives which can be used for applications including anion sensing, anion transmembrane transport, and development of molecular machine. More about research of our group can be found on the group website: Supramolecular chemistry group

Školitel

prof. Ing. Vladimír Šindelář, Ph.D.

Student připraví pomocí organické syntézy (sestávající z více než 15 lineárních kroků) nové syntetické analogy přírodní sloučeniny forskolinu. Tyto nově připravené sloučeniny budou následně testovány - zejména na jejich schopnost (selektivně) aktivovat jednotlivé isoformy adenylylcykláz.

Školitel

doc. Mgr. Kamil Paruch, Ph.D.