Noncovalent interactions in systems of increasing complexitySupervisor: RNDr. Andrej Antušek, PhD.
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|Project description:||A common idea of this project is providing benchmark wavefunction data (mostly CCSD(T)) that would support DFT predictions of energetics and properties of gradually complex systems. Noncovalent interactions will be analysed, contributions many-body terms to the non additivity will be evaluated. As a prototype, beryllium clusters will be studied, binding energies per atom of Be_n up to the solid state will be of interest. The focus will be on interactions of biologically relevant amino acid clusters extracted from protein structures in the Protein Data Bank, their geometry and stability. Another class of molecules considered are metal-ligand complexes, including heavy metals. The main goal is to understand the bonding mechanism in context of their size, from small complexes to nanoclusters. Relativistic effects provide one of instruments for this analysis as well as for the analysis of iodine containing species relevant to coolant system of the nuclear reactor and in 12 complexes with antithyroid drugs. Many-body dispersion interactions will be treated using DFT in connection with layered materials and molecular crystals, their structure, elastic and thermal properties and adsorption. The alteration of properties of solute molecules in solvents, is another consequence of intermolecular interactions. This will be considered in relativistic calculations of NMR shielding constants. We combine wavefunction and DFT methods having in mind controlled accuracy. Large systems are treated using DFT, but selection of functionals is supported by extensive benchmarks on model systems. This will be achieved by further extension of efficiency of the wavefunction methods towards treating model systems closer to large molecules of interest. Important part of the project is the development of relativistic methods as well as improvement of methods for dispersion treatment within DFT. All methodological achievements will be implemented in computer programs MOLCAS, DIRAC and VASP.|
|Kind of project:||APVV - Všeobecná výzva ()|
|Department:||Advanced Technologies Research Institute (MTF)|
|Project status:||In progress|
|Project start date :||01. 07. 2016|
|Project close date:||30. 06. 2020|
|Number of workers in the project:||4|
|Number of official workers in the project:||4|
The following table shows the researcher workers who have been assigned official roles in a project.
|RNDr. Andrej Antušek, PhD.||zodpovedný riešiteľ|
|Mgr. Filip Holka, PhD.||spoluriešiteľ|
|RNDr. Martin Šulka, PhD.||spoluriešiteľ|
|RNDr. Katarína Šulková, PhD.||spoluriešiteľ|