Topics of PhD. 2022/2023

Doctoral study field: THEORETICAL AND COMPUTATIONAL CHEMISTRY

— Development and implementation of efficient relativistic methods for the prediction of spectroscopic parameters —
Supervisor: Mgr. Stanislav Komorovský, PhD. stanislav.komorovsky@savba.sk

  • The main goal of the thesis is the theoretical development of new relativistic methods for calculation of spectroscopic parameters (NMR, EPR, XRay, MCD, …) of both diamagnetic and paramagnetic systems, followed by their efficient implementation into the program package ReSpect (www.respectprogram.org).
    Keywords: relativistic theory, quantum chemistry, numerical methods, computational science

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Doctoral study fields: INORGANIC TECHNOLOGY AND MATERIALS or INORGANIC CHEMISTRY

— Ternary fluorides for modern applications. —
Supervisor: doc. Ing. Miroslav Boča, DrSc. miroslav.boca@savba.sk

  • Object of the work will be the study of inorganic fluorides for various branches of energy sector. The content of the study will be the development of synthetic methods, consequent spectral, thermochemical eventually structural characterisation and identification of systems with application potential.
    Keywords: ternary fluorides, spectral characterisation, modification transitions

— Composite materials based on layered hydrosilicates and cationic polymers —
Supervisor: Ing. Helena Pálková, PhD. helena.palkova@savba.sk

  • The work will be targeted to the optimization of the preparation of composite materials 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, surfactant, modification

— Study of properties of advanced inorganic materials by modelling approach —
Supervisor: Ing. Eva Scholtzová, CSc. eva.scholtzova@savba.sk

  • Using theoretical computational methods (e.g., DFT) and periodic modelling approach, the advanced materials based on the layered inorganic structures (clays, graphene, hybrid materials, etc.) will be characterized, and their physicochemical and other properties will be studied. New information on their stability and possibilities of the use in the preparation of sophisticated materials with predicted technological properties, e.g., in the form of nanocomposites, drugs carriers or other functionalized materials, will be obtained.
    Keywords: advanced inorganic materials, layered structures, DFT, modelling

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Doctoral study field: PHYSICAL CHEMISTRY

— Hybrid materials of layered silicates with photoactive properties —
Supervisor: prof. RNDr. Juraj Bujdák, DrSc. e-mail: juraj.bujdak@savba.sk
Supervisor (consultant): Mgr. Peter Boháč, PhD. e-mail: peter.bohac@savba.sk

  • The dissertation’s goal will be preparation and characterization of hybrid materials of layered silicates and luminescent dyes with emphasis on the study of phenomena such as photoactivity, dye molecular aggregation and aggregation-induced emission. The work will require a combination of experimental and theoretical approaches.
    Keywords: layered silicates, fluorescent dyes, photophysical properties, spectroscopy

— Physico-chemical analysis of light lanthanides molten systems —
Supervisor: Ing. Blanka Kubíková, PhD. e-mail: blanka.kubikova@savba.sk

  • Analysis of selected fluoride molten salt systems of lanthanides from the point of phase equilibrium, thermochemical characteristics, volume, surface and transport properties.
    Keywords: fluoride molten salts, phase equilibrium, physico-chemical properties

— DFT method and modelling approach for study of properties of advanced materials —
Supervisor: Ing. Eva Scholtzová, CSc. eva.scholtzova@savba.sk

  • Using DFT method and periodic modelling approach, the advanced materials based on the layered inorganic structures (clays, graphene, hybrid materials, etc.) will be characterized, and their physicochemical and other properties will be studied. New information on their stability and possibilities of the use in the preparation of sophisticated materials with predicted technological properties, e.g., in the form of nanocomposites, drugs carriers or other functionalized materials, will be obtained.
    Keywords: advanced inorganic materials, layered structures, DFT, modelling