Topics of PhD. 2023/2024 (new)

Development of advanced relativistic methods for prediction of X-ray spectra

Supervisor: Mgr. Stanislav Komorovský, PhD. stanislav.komorovsky@savba.sk
Study program: Theoretical and computational chemistry

• The recent experimental advances both in large 4^th generation synchrotron facilities as well as in table-top sources, lead to the widespread adoption of X-ray spectroscopies with applications in medicine, inorganic chemistry, nuclear-waste treatment, and others. The main goal of the thesis is read more → of relativistic methods for the calculation of X-ray spectra of both diamagnetic and paramagnetic systems. The most important aspect of the topic is the presence of heavy elements in the studied systems, which mandates the use of the relativistic methodology, and in turn, it guarantees a wealth of yet undiscovered physical and chemical effects. The newly developed methods are used and implemented in the program ReSpect, which is available to the scientific community at www.respectprogram.org. Depending on the candidate the scope of the project can be more oriented on the development of new methods or the application of the developed software on the relevant chemical system. A minimal requirement for the position is the knowledge of quantum physics or quantum chemistry, while knowledge in the area of relativistic physics and computational science is welcome. The candidate is offered to work in a young dynamic team of physicists and chemists in close collaboration with our foreign partners from Germany, Norway, France, Austria, or the Czech Republic.

  Keywords: quantum chemistry, X-ray spectroscopy, relativistic theory, numerical methods, computational science
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Fluorides for modern applications

Supervisor: doc. Ing. Miroslav Boča, DrSc. miroslav.boca@savba.sk
Study program: Inorganic chemistry

• Object of the work will be the study of inorganic fluorides for various branches (e.g. senzors, lasers, batteries). The content of the study will be the development of synthetic methods, consequent read more → spectral, thermochemical eventually structural characterisation and identification of systems with application potential.
  Keywords: ternary fluorides, spectral characterisation, modification transitions ← hide

Composite materials based on layered hydrosilicates and cationic polymers

Supervisor: Ing. Helena Pálková, PhD. helena.palkova@savba.sk
Study program: Inorganic chemistry, Inorganic technology and materials

• The work will be targeted to the optimization of the preparation of composite materials read more → based on layered aluminosilicates and various types of polycations, so that the resulting material acquires new functional properties, such as antibacterial. The interactions between the inorganic-organic components as well as the influence of the conditions applied on the properties of the composite materials will be studied in detail.
  Keywords: layered aluminosilicate, cationic polymer, surface modification ← hide

Study of properties of advanced inorganic materials by modelling approach

Supervisor: Ing. Eva Scholtzová, CSc. eva.scholtzova@savba.sk
Study program: Inorganic chemistry, physical chemistry, theoretical and computational chemistry, inorganic technology and materials

• The advanced materials based on layered inorganic structures (clays, graphene, etc.) and their properties will be studied using computational methods read more → (e.g., DFT). New information on their stability and possibilities of use in preparing sophisticated materials with predicted technological properties, e.g. nanocomposites or other functionalized materials, will be obtained.
  Keywords: advanced inorganic materials, layered structures, DFT, modelling ← hide

Hydrogel nanocomposites with photoactive and antimicrobial molecules

Supervisor: prof. RNDr. Juraj Bujdák, DrSc. e-mail: juraj.bujdak@savba.sk
Study program: Physical chemistry

• The study’s objective will be to design, develop and synthesize hydrogel nanocomposites composed of a suitable polymer and layered silicate particles read more → functionalized with photoactive and antimicrobial molecules. The silicate particles should be dispersed in the matrix of the hydrogel phase and able to release the active molecules in a controlled manner. A detailed study of the structural features of the materials, and their performance in the various tests should lead to functional materials with photosensitizing and photodisinfection properties.
  Keywords: polymer composites, controlled drug release, smectites, photosensitizer ← hide

Design, synthesis and mechanical properties of novel multi-principal element ceramics

Supervisor: Ing. Peter Tatarko, PhD. e-mail: peter.tatarko@savba.sk
Study program: Inorganic chemistry

• The work will be focused on theoretical predictions and design of new structures of ultra-refractory diborides or carbides for extreme read more → environment applications, which consist of multiple elements of transition metals. The selected materials will be synthesized and sintered, and their mechanical properties at room and high temperatures will be investigated.
  Keywords: ultra-high temperature ceramics, multi-principal element ceramics, synthesis, mechanical properties, configurational entropy ← hide

Development and application of quantum chemical tools for interpretation and analysis of NMR and EPR parameters of heavy-element compounds

Supervisor: Dr. Oľga Malkin, DrSc., PhD. e-mail: uacholga@savba.sk
Supervisor: Mgr. Stanislav Komorovský, PhD., PhD. e-mail: stanislav.komorovsky@savba.sk
Study program: Theoretical and computational chemistry

• Nowadays quantum-chemical programs became indispensable tools in different areas in chemistry. Different options for analyzing read more → the obtained results and explaining the observed trends make them particularly attractive for chemists. However, the development of interpretation tools at the relativistic level necessary for treating heavy-element compounds remains a challenging topic.
  Keywords: ultra-high temperature ceramics, multi-principal element ceramics, synthesis, mechanical properties, configurational entropy ← hide

Fluoride melts with potential applications in electrochemical aluminum production

Supervisor: Ing. František Šimko, PhD., PhD. e-mail: frantisek.simko@savba.sk
Study program: Inorganic chemistry, inorganic technology and materials

• The work is related to phase and structural analysis of MF−AlF3−Al2O3 systems (M = Na, K and Rb). These read more → the obtained results and explaining the observed trends make them particularly attractive for chemists. However, the development of interpretation tools at the relativistic level necessary for treating heavy-element compounds remains a challenging topic.
  Keywords: ultra-high temperature ceramics, multi-principal element ceramics, synthesis, mechanical properties, configurational entropy ← hide

Preparation and study of thermal properties and crystallization kinetics of aluminate glasses in the Al2O3-RE2O3 system

Supervisor: Ing. Anna Prnová, PhD., PhD. e-mail: anna.prnova@tnuni.sk
Supervisor: Ing. Jana Valúchová, PhD., PhD. e-mail: uachjaha@savba.sk
Study program: Inorganic technology and materials

• The topic of the doctoral study will be focused on the highly current preparation and study of thermal properties and crystallization kinetics of glasses in the Al2O3-RE2O3 read more → system with a high content of aluminium oxide and research of the possibility of preparing glass-ceramic materials by controlled crystallization of these glasses. We expect interesting mechanical properties and excellent chemical resistance of these materials (glass, glass-ceramics, or ceramics), while the materials retain these properties even at high temperatures (1000°C and more). In general, the preparation of these materials is technologically and financially demanding, and the production price significantly limits their wider use. The preparation of aluminate glasses by flame synthesis in the form of microspheres and their subsequent hot pressing appears to be a suitable solution. The main goal of the work will be to investigate the temperature behavior and crystallization kinetics of aluminate glasses, prepared by flame synthesis, using differential scanning calorimetry and high-temperature X-ray powder diffraction. The knowledge gained will be used in the preparation of glass-ceramic and ceramic materials, while for these other properties such as hardness, fracture toughness, abrasion resistance will be measured, and thus important knowledge will be obtained about their application potentials.
  Keywords: aluminate glasses, high-temperature applications, crystallization kinetics, controlled crystallization ← hide

Interpretation of NMR spin-spin couplings in transition metal complexes

Supervisor: Dr. Vladimír Malkin, DrSc., PhD. e-mail: uachmalk@savba.sk
Supervisor: Dr. Oľga Malkin, DrSc., PhD. e-mail: uacholga@savba.sk
Study program: Theoretical and computational chemistry

• The topic of the doctoral study will be focused on the highly current preparation and study of thermal properties and crystallization kinetics of glasses in the Al2O3-RE2O3 read more → system with a high content of aluminium oxide and research of the possibility of preparing glass-ceramic materials by controlled crystallization of these glasses. We expect interesting mechanical properties and excellent chemical resistance of these materials (glass, glass-ceramics, or ceramics), while the materials retain these properties even at high temperatures (1000°C and more). In general, the preparation of these materials is technologically and financially demanding, and the production price significantly limits their wider use. The preparation of aluminate glasses by flame synthesis in the form of microspheres and their subsequent hot pressing appears to be a suitable solution. The main goal of the work will be to investigate the temperature behavior and crystallization kinetics of aluminate glasses, prepared by flame synthesis, using differential scanning calorimetry and high-temperature X-ray powder diffraction. The knowledge gained will be used in the preparation of glass-ceramic and ceramic materials, while for these other properties such as hardness, fracture toughness, abrasion resistance will be measured, and thus important knowledge will be obtained about their application potentials.
  Keywords: aluminate glasses, high-temperature applications, crystallization kinetics, controlled crystallization ← hide

Development of advanced relativistic methods for prediction of spectroscopic parameters

Supervisor: Mgr. Stanislav Komorovský, PhD., e-mail: stanislav.komorovsky@savba.sk
Study program: Theoretical and computational chemistry

• Nowadays, the study of heavy-element-containing molecular systems is becoming more important in various scientific areas, for instance: a) in the development of advanced magnetic read more → materials for data storage; b) in decreasing the radiotoxicity and heat load of nuclear-spent fuel; c) in the development of new organic light-emitting diodes (OLEDs); d) in the development of new anticancer metallodrugs. The main goal of the thesis is the development and application of relativistic methods for the calculation of spectroscopic parameters (NMR, EPR, MCD, …) of both diamagnetic and paramagnetic systems. The most important aspect of the topic is the presence of heavy elements in the studied systems, which mandates the use of the relativistic methodology, and in turn, it guarantees a wealth of yet undiscovered physical and chemical effects. The newly developed methods are used and implemented in the program ReSpect, which is available to the scientific community at respectprogram.org. Depending on the candidate the scope of the project can be more oriented on the development of new methods or the application of the developed software on the relevant chemical system. A minimal requirement for the position is the knowledge of quantum physics or quantum chemistry, while knowledge in the area of relativistic physics and computational science is welcome. The candidate is offered to work in a young dynamic team of physicists and chemists in close collaboration with our foreign partners from Germany, Norway, France, Austria, or the Czech Republic.
  Keywords: quantum chemistry, NMR, EPR, relativistic theory, numerical methods, computational science ← hide