Projects

International

REMAG – Relativistické vplyvy na magnetickú odozvu
Relativistic Effects on Magnetic Resp
Program: Multilateral – other
Project leader: Mgr. Komorovský Stanislav, PhD.
Annotation: The REMAG project aims to unveil the role of relativistic effects on the molecular structure, bond energies, magnetically induced current density, and NMR parameters of heavy-element compounds, focusing on transition-metal complexes. The proposed research will be carried out in collaboration between four partners at institutions in Bratislava (IIC SAS, Slovakia), Brno (CEITEC MU, Czech Republic), Dijon (ICMUB, France), and Salzburg (PLUS, Austria). We plan a) to develop and implement in the ReSpect program the decomposition of the current density at the relativistic level of theory; b) to develop generalizing concepts across the periodic table of the elements of the impact of relativistic effects on properties of heavy transition metal hybrids and interpret them in the light of molecular orbital theory; c) to elucidate the role of relativistic effects on magnetically induced current density and NMR parameters of heavy transition metal complexes; and d) to analyze relativistic effects on bonds between transitional metals and non-hydrogen atoms.
Duration: 1.7.2025 – 30.6.2027

National

Pokrok vo výpočte a interpretácii parametrov magnetickej rezonancie na nerelativistickej ako aj relativistickej úrovni
Advancing in calculation and interpretation of magnetic resonance parameters at both non-relativistic and relativistic levels of theory
Program: VEGA
Project leader: Mgr. Komorovský Stanislav, PhD.
Annotation: The project is devoted to the development and application of novel approaches for the analysis and interpretation of magnetic resonance parameters at both relativistic and non-relativistic levels. To tackle large systems at the relativistic level of theory we plan to implement a novel two-component relativistic approach. We will focus specifically on the chemical analysis of the magnetic resonance parameters, with a particular emphasis on understanding the mechanisms involved in transmitting electron spin-polarization. We also plan to extend a set of available theoretical tools for investigating solvent effects on NMR and EPR parameters. The newly developed approaches will be applied to chemical problems in collaboration with our foreign partners.
Duration: 1.1.2025 – 1.1.2028
DCG-XAS – Vývoj pokročilých metód určených na presnú predpoveď a analýzu röntgenových spektier molekúl s otvorenou obálkou
Development of advanced methods for accurate prediction and analysis of X-ray spectra of open-shell species
Program: SRDA
Project leader: Mgr. Komorovský Stanislav, PhD.
Annotation: The main objective is to develop, implement, and apply new methods for accurate prediction and interpretation of electron absorption spectra and non-linear optical processes. The project focuses on open-shell systems that contain elements across the periodic table and on the X-ray spectral region. To this end, an accurate description of relativistic effects is mandatory. The newly developed approaches will be implemented into our in-house program ReSpect, based on the density functional theory, and applied to interesting chemical problems with the help of our broad network of international collaborators. For a successful application of our methods, it is crucial also to implement new innovative tools for interpretation, visualization, and analysis of the calculated results.
Duration: 1.7.2023 – 30.6.2027