Ongoing Projects and Grants
Reference calculations of properties, interactions and reactivity of chemical systems.
Research Agency of the Ministry of Education, Science, Research and Sport of the Slovak Republic - VEGA 1/0777/19
Principal investigator: doc. Dr. Pavel Neogrády, DrSc.
Investigators: doc. Mgr. Michal Pitoňák, PhD.; doc. Ing. Tomáš Bučko, PhD.; prof. RNDr. Ivan Černušák, DrSc.; prof. RNDr. Vladimír Kellö, DrSc.; prof. RNDr. Miroslav Urban, DrSc.; RNDr. Lukáš Felix Paštéka, PhD.; Mgr. Silvia Kozáková;
With the increasing computer power, the importance of „in silico“ quantum chemistry studies grows rapidly. The description of ever-larger chemical systems requires the use of approximate methods, where it is often not possible to assess the precision and accuracy of the results. One way of verifying these methods are benchmark comparisons of model systems obtained using highly correlated ab initio methods and/or DFT methods previously tested for the given application. Aim of this project is to produce quality benchmark data in a wide range of chemical applications from electric and spectroscopic molecular properties, through reactivity, catalysis, intermolecular interactions, processes in zeolites and on metal surfaces, towards certain problems in nuclear reactors. Besides applications, we will efficiently implement a massively parallel version of the MP2.5 method extended to open-shells. This method is expected to push the application limits in the field of intermolecular interactions/reactivity.
Noncovalent interactions in complex systems (NCICS).
Slovak Research and Development Agency APVV-15-0105
Principal Investigator: Assoc. Prof. Mgr. Michal Pitoňák, PhD.
Co-Investigators: Assoc. Prof. Dr. Pavel Neogrády, DrSc.; Assoc. Prof. Ing. Tomáš Bučko, PhD.; Prof. RNDr. Ivan Černušák, DrSc.; Prof. RNDr. Vladimír Kellö, DrSc.; Prof. RNDr. Miroslav Urban, DrSc.; RNDr. Lukáš Felix Paštéka, PhD.; MSc. Michal Novotný; Mgr. Denisa Suchá; Mgr. Martin Blaško; Faculty of Natural Sciences UMB: Assoc. Prof. RNDr. Miroslav Medveď, PhD.; Assoc. Prof. RNDr. Miroslav Iliáš, PhD.; RNDr. Miroslav Melicherčík, PhD.; RNDr. Šimon Budzák, PhD.; Faculty of Materials Science and Technology STU: RNDr. Andrej Antušek, PhD.; MSc. Filip Holka, PhD.; RNDr. Martin Šulka, PhD.; RNDr. Katarína Šulková, PhD.
The main idea is to use accurate wave-function calculations, optimally CCSD(T), as a foundation for DFT predictions of systems with increasing complexity. The focus is on noncovalent interactions. As a prototype we study clusters of beryllium, up to solid phase. From biologically interesting systems we explore noncovalent complexes of amino acids, where we analyze the influence of many-body interactions on stability and structure. We also explore complexes of (heavy) metals with ligands, and accurate description of chemistry of iodine in cooling systems of nuclear reactors or in interaction with antithyroid agents. The project also works on development of (relativistic) methods and on other improvements of dispersion in DFT, to be implemented in program packages MOLCAS, DIRAC and VASP.
Computational Modelling of Cs-Mo interactions in Neutral Beam Injection (NBI) sources.
EuroFusion project (part of Horizon 2020), Task Specification Ref. Nr.: HCD-3.2.1--T00x.
Principal Investigator: Prof. RNDr. Ivan Černušák, DrSc.
Co-Investigators: Assoc. Prof. Dr. Pavel Neogrády, DrSc.; Assoc. Prof. Msc. Michal Pitoňák, PhD., MSc. Michal Novotný; Prof. RNDr. Vladimír Kellö, DrSc.; Prof. RNDr. Miroslav Urban, DrSc.
This task specification aims to contribute to the nuclear fusion research related to the performance of neutral beam injector systems utilizing evaporated Cs and being developed for ITER/DEMO fusion reactor. The main goal is to reduce the Cs consumption in NBI source via modification of Mo surface converter. The proposed study should provide molecular and solid-state-like properties of caesium, which is implanted on various models of metal Mo surface with varying occupancy of the implanted atoms.
Detection and characterization of nanoparticles using organic dyes as molecular probes.
Scietific Grant Agency of the Ministy of Education, Science, Research and Sport, VEGA 1/0278/16
Principal Investigator: Assoc. Prof. RNDr. Juraj Bujdák, DrSc.
Co-Investigators: Assoc. Prof. RNDr. Ivan Valent, CSc.; Assoc. Prof. Ing. Marián Janek, PhD.; MSc. Tímea Baranyaiová; MSc. Silvia Belušáková; MSc. Marek Pribus; MSc. Táňa Sebechlebská; Anna Béderová; Deparment of microbiology and virology: Assoc. Prof. RNDr. Helena Bujdáková , CSc.; Ing. Miroslava Smolinská PhD.; MSc. Barbora Gaálová, PhD.
The project represents a complex research approach for the characterization of dye molecular aggregation andother phenomena related to the interaction of organic dyes in the systems of nanoparticles of surface negative charge. The objective of the project will be detailed spectral characterization of dye molecular aggregates, the effect of reaction conditions, reaction kinetics of the dye molecular aggregation, and comparison of the phenomena with similar systems based on polyelectrolytes and bio-materials. The results of the project will contribute to the design of hybrid materials and ternary systems based on nanoparticles, organic dyes and polyelectrolytes with desired photophysical properties.
Prevention and eradication of microbial biofilms in relationship to nanomaterials.
Slovak Research and Development Agency APVV-15-0347
Principal Investigator: Assoc. Prof. RNDr. Helena Bujdáková, PhD. (Department of Microbiology and Virology)
Co-Investigators: Department of Microbiology and Virology: Ing. Miroslava Smolinská, PhD., RNDr. Barbora Gaálová, PhD., RNDr. Lucia Černáková, PhD., RNDr. Kornélia Legéňová, RNDr. Stanislava Dižová, MSc. Jaroslava Chupáčová; Department of Physical and Theoretical Chemistry: Assoc. Prof. RNDr. Juraj Bujdák, DSc., Assoc. Prof. RNDr. Ivan Valent, PhD., MSc. Tímea Baranyaiová, MSc. Samuel Furka; Institute of Inorganic Chemistry SAS: RNDr. Jana Madejová, DSc., Ing. Eva Scholtzová, PhD., Mgr. Ľuboš Jankovič, PhD., Ing. Helena Pálková, PhD., MSc. Valéria Bizovská, PhD., MSc. Silvia Belušáková, PhD., MSc. Peter Boháč, PhD., MSc. Lukáš Petra.
This interdisciplinary research project interfacing microbiology and materials chemistry aimes at a comprehensive understanding of microbial biofilms, including the development of new materials for preventing biofilm formation. The project is developing procedures to synthesize and characterize hybrid materials, and testing antimicrobial properties. This includes mainly hybrid films and polymers nanocomposites containing nanoparticles of layered silicates with anchored molecules of potential antimicrobial activity. The active molecules are biocides, such as quaternary ammonium salts, photosensitizers and antibiotics. The results can significantly contribute to current knowledge in the fields of microbiology and materials chemistry, and to development of new types of materials with potential antimicrobial properties.
Photovoltaic layers: chemical composition, surface morphology and fluorescence-absorption dynamics.
Scietific Grant Agency of the Ministy of Education, Science, Research and Sport, VEGA 1/0400/16
Principal Investigator: Assoc. Prof. Ing. Dušan Velič, PhD.
Co-Investigators: RNDr. Monika Jerigová, PhD., MSc. Eva Noskovičová, MSc. Lenka Slušná, RNDr. Marianna Gregová Trenčanová; International Laser Centre: RNDr. Dušan Lorenc, PhD., RNDr. Eduard Jáné, PhD., RNDr. Daniel Repovský, PhD., RNDr. Vojtech Szocs, CSc.
The project examines organic photovoltaic materials based on polythiophenes and fullerene derivatives, employing a combination of experimental techniques aiming at complex space-time characterization. Electron transfer between a polythiophene donor and an acceptor based on fullerene is examined by time-resolved fluorescence spectroscopy with sub-picosecond resolution, combined with two-photon absorption spectroscopy. Secondary-ion mass spectrometry yields chemical composition and molecular distribution with sub-nanometer vertical resolution. Surface morphology is visualized with atomic force microscopy with height and phase mode. Methods of thermal effusion and laser ablation are used for fabricating metal contacts in model photovoltaic cells. Experimental results are simulated in models of Stokes-shift harmonic oscillators, Förster and Landau-Zener.
Development of nanopipettes and investigation of ionic transport in nanochannels.
Scietific Grant Agency of the Ministy of Education, Science, Research and Sport; VEGA 1/0633/15
Principal Investigator: Assoc. Prof. RNDr. Ivan Valent, CSc.
Co-Investigators: Assoc. Prof. RNDr. Anna Olexová, CSc.; MSc. Silvia Belušáková, MSc. Táňa Sebechlebská
Nanopipettes are nanofluidic devices manufactured by controlled heating and mechanical pulling of glass capillaries. This enables preparation of a conical nanochannel with diameter <100 nm. Nanopipettes filled with electrolyte solution represent ionic conductors with many extraordinary properties. Nanoparticles and macromolecules (DNA) transported through a nanopipette orifice block the ion current of the bulk electrolyte. This enables the use of nanopipettes as sensors of biomolecules and also as models for experimental and theoretical studies of ion transport. The goals of this project are to master the technology of nanopipette fabrication with desired physico-chemical properties and to develop methods for nanopipette functionalization to detect unlabeled DNA.
Study of the effect of temperature, ionic strength and composition of the reaction mixture on molecular aggregation of a cationic dye in a colloidal solution of smectites.
Grants for PhD. students and young researchers of Comenius University, UK/331/2018
Principal Investigator: MSc. Tímea Baranyaiová