Solved Projects and Grants
Solved projects and grants 2018
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
The main objective of the project is to clarify the complex processes occurring in the reaction mixtures of cationic organic dyes with particles of layered silicates from the group of smectites. The effects of temperature, ionic strength and surface concentration of the dye on the reaction mechanism and the kinetics of the dye molecular aggregation will be investigated in the case of reaction mixtures of rhodamine dye with montmorillonite. Molecular aggregation of rhodamine dye will be also described in mixed colloidal systems of pairs of structurally different smectites. In complex reaction systems consisting of particles of synthetic saponite and molecules of rhodamine and oxazine dyes, we will examine competitive aggregation, as well as segregation of adsorbed dye molecules. Results may lead to a detailed description of the processes taking place in these systems, which is necessary to understand the reaction mechanism of molecular aggregation of cationic dyes in colloidal dispersions of smectites. The findings obtained may also be helpful in describing a more detailed relationship between the surface properties of smectites and the behaviour of dye cations in their solutions.
Solved projects and grants 2017
Accurate and computationally efficient quantum chemical treatment of noncovalent interactions.
Scietific Grant Agency of the Ministy of Education, Science, Research and Sport; VEGA 1/0092/14
Principal Investigator: Assoc. Prof. Michal Pitoňák, PhD.
Co-Investigators: Assoc. Prof. Dr. Pavel Neogrády, DrSc.; Prof. RNDr. Ivan Černušák, DrSc.; Prof. RNDr. Vladimír Kellö, DrSc.; Prof. RNDr. Miroslav Urban, DrSc.; MSc. Tomáš Rajský; MSc. Denisa Suchá; Faculty of Natural Sciences, UMB BB: MSc. Miroslav Melicherčík, PhD.; Computing Centre SAS: MSc. Lukáš Demovič, PhD.; MSc. Jozef Federič, PhD.
The goal of the project is to develop efficient ab-initio computational strategies for benchmark-quality description of noncovalent interactions. This requires the most sophisticated methods, such as coupled clusters with up to connected triple excitations close to complete basis set limit (CBS). Increasing the efficiency is possible with new, less computationally demanding, yet accurate theoretical methods, and with increase of convergence rate toward the CBS with the size of the basis set. As promising directions, the project follows the scaled third-order Moller-Plesset perturbation theory (sMP3) and the optimized virtual orbitalspace method (OVOS).
Solved grants and projects 2016
Halogen Bonding.
Grants for PhD. students and young researchers of Comenius University, UK/253/2016
Principal Investigator: MSc. Denisa Suchá
The project deals with analysis of the effect of electron correlation, selection atomic basis set and inclusion of relativistic effects on the properties of complexes with halogen and dihalogen bond, their interaction energies and charge distribution around a sigma-hole. Using the method DFT-SAPT it is possible to analyze the components of interaction energy – electrostatic, dispersion, induction, and exchange-repulsion. Simple complexes that serve as a model systems for halogen and dihalogen bond will provide important information about the importance of relativistic effects for other, larger and more compllicated systems with analogous non-covalent interaction motif.
Molecular aggregation of cationic organic dyes in colloids with layered silicate nanoparticles.
Grants for PhD. students and young researchers of Comenius University, UK/227/2016
Principal Investigator: MSc. Tímea Baranyaiová
Interaction between organic dyes with nanoparticles of layered silicates leads to molecular aggregation. The main objective of the project is a characterization of the mechanism and the reaction kinetics of dye aggregation in colloids of smectites. The UV–Vis absorption spectra measured in combination with stopped–flow rapid mixing device will be analyzed using chemometric methods. Results of the project should help to shed more light on the nature of the phenomenon of dye molecular aggregation. Metachromatic dyes can potentially be used as molecular probes for sensing surface properties of layered nanomaterials.
Resonance energy transfer in the hybrid materials based on organic laser dyes and layered silicate nanoparticles.
Grants for PhD. students and young researchers of Comenius University, UK/303/2016
Principal Investigator: MSc. Silvia Belušáková
Resonance energy transfer (RET) is a photophysical phenomenon efficient to the distances of a few nanometers. It occurs as the result of a resonance electrostatic coupling between dye molecules of specific electronic properties. The process plays significant roles in photosynthesis in green plants and is expected taking place in future solar cells working on molecular level. The project is focused on RET occurring in complex systems based on nanoparticles of an inorganic layered carrier, synthetic saponite, and adsorbed molecules of laser dyes. Selection of the dyes and chemical modifications of the materials are designed in order to achieve optimal RET yields and to suppress possible unfavorable processes leading to decrease of RET efficiency.
Selection of grants and projects solved in the past
Benchmark calculations of molecular interaction, chemical reactivity and dynamics under extreme conditions of molecular lifetime.
Scietific Grant Agency of the Ministy of Education, Science, Research and Sport; VEGA 1/0428/09
Principal Investigator: Prof. RNDr. Ivan Černušák, DrSc.
Co-Investigators: Assoc. Prof. Pavel Neogrády, Dr.; Prof. Miroslav Urban, DrSc.; Prof. Jozef Noga, DrSc.; Prof. RNDr. Vladimír Kellö, DrSc.; MSc. M. Čukovičová; MSc. P. Dedíková; MSc. L. Demovič; MSc. M. Kraus; MSc. K. Mečiarová; MSc. J. Páleníková; MSc. L. Šimová; MSc. J. Šimunek; MSc. J. Granatier
Period of solving: 2009-2011
Photoactive hybrid nanomaterials with luminescent and antimicrobial properties.
Slovak Research and Development Agency; APVV-0291-11
Principal Investigator: Institute of Inorganic Chemistry SAA: Assoc. Prof. RNDr. Juraj Bujdák, DrSc.
Co-Investigators: Department of Physical and Theoretical Chemistry: Assoc. Prof. RNDr. Juraj Bujdák, DrSc.; Assoc. Prof. RNDr. Ivan Valent, CSc.; Assoc. Prof. Ing. Marián Janek, PhD.; MSc. Silvia Belušáková; MSc. Daniel Zich
Period of solving: 2012-2015
Dynamics of Oscillatory Systems.
Scietific Grant Agency of the Ministy of Education, Science, Research and Sport; VEGA 1/0039/09
Principal Investigator: Prof. RNDr. Peter Ševčík, DrSc.
Co-Investigators: Prof. RNDr. Ľudovít Treindl, DrSc.; Prof. RNDr. Ľubica Adamčíková, DrSc.; RNDr. Anna Olexová, CSc.; Assoc. Prof. RNDr. Olga Grančičová, CSc.; RNDr. Erik Szabo; Faculty of Natural Sciences UMB: Prof. RNDr. Milan Melicherčík, CSc.
Period of solving: 2009-2011
Oscillations and Dynamic Instabilities in Chemical Systems.
Scietific Grant Agency of the Ministy of Education, Science, Research and Sport; VEGA 1/3570/06
Principal Investigator: Prof. RNDr. Peter Ševčík, DrSc.
Co-Investigators: Prof. RNDr. Ľudovít Treindl, DrSc.; Prof. RNDr. Ľubica Adamčíková, DrSc.; RNDr. Anna Olexová, CSc.; RNDr. Marta Mrákavová, CSc.; Assoc. Prof. RNDr. Olga Grančičová, CSc.; MSc. Daniel Mišicák; Faculty of Natural Sciences UMB: Assoc. Prof. RNDr. Milan Melicherčík, CSc.
Period of solving: 2006-2008
Nonlinear Dynamics of Chemical Systems, Chemical Oscillations and Spatial Patterns.
Scietific Grant Agency of the Ministy of Education, Science, Research and Sport; VEGA 1/0050/03
Principal Investigator: Prof. RNDr. Peter Ševčík, DrSc.
Co-Investigators: Prof. RNDr. Ľudovít Treindl, DrSc.; Prof. RNDr. Ľubica Adamčíková, DrSc.; RNDr. Anna Olexová, CSc.; RNDr. Marta Mrákavová, CSc.; RNDr. Zuzana Farbulová; MSc. Daniel Mišicák; Faculty of Natural Sciences UMB: Assoc. Prof. RNDr. Milan Melicherčík, CSc.
Period of solving: 2003-2005
Oscillations and Dynamic Instabilities in Nonlinear Chemical Systems.
Scietific Grant Agency of the Ministy of Education, Science, Research and Sport; VEGA 1/7301/20
Principal Investigator: Prof. RNDr. Peter Ševčík, DrSc.
Co-Investigators: Prof. RNDr. Ľudovít Treindl, DrSc.; Prof. RNDr. Ľubica Adamčíková, DrSc.; RNDr. Anna Olexová, CSc.; RNDr. Marta Mrákavová, CSc.; RNDr. IvanValent, CSc.; RNDr. Katarína Kissimonová; RNDr. Zuzana Farbulová; MSc. Katarína Pavlíková; Faculty of Natural Sciences UMB: Assoc. Prof. RNDr. Milan Melicherčík, CSc.
Period of solving: 2000-2002
Förster resonance energy transfer in the hybrid systems prepared via layer-by-layer assemblies deposition.
Grants of Comenius University for PhD. students and young researchers, UK/16/2014
Principal Investigator: MSc. Silvia Belušáková
Period of Solving: 2014