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
DKS-pNMR – Vývoj nástrojov pre pokročilú analýzu a predikciu parametrov spektier EPR, NMR a pNMR komplexných systémov obsahujúcich ťažké prvky
Development of tools for advanced analysis and prediction of parameters of EPR, NMR and pNMR spectra of complex systems containing heavy elements
Program: SRDA
Project leader: Dr. Malkin Oľga, DrSc.
Annotation: The project is oriented to the development and implementation of new computational tools for advanced prediction and analysis of parameters of EPR, NMR and pNMR spectra of complex systems containing heavy elements with the stress on systems possessing low-lying excited states. Low-lying excited states strongly affect EPR and pNMR parameters and they must be taken into account for accurate prediction of these parameters. The calculation and interpretation of properties of low-lying excited states requires a more advanced methodology than the calculation of ground state properties. Nowadays one of the best approaches for treating excited states of large systems is the time-dependent DFT method (TDDFT). Recently our group implemented relativistic four-component and twocomponent TDDFT methods and made some preliminary steps towards calculations of EPR properties for the excited states. In this project we plan to further develop the TDDFT methodology in order to improve the accuracy of the predicted pNMR parameters for systems with low-lying excited states. We also plan to develop and implement new tools for better interpretation of EPR, NMR and pNMR parameters for heavy-element compounds. Finally the developed methods would be applied for systems of real chemical interest in collaboration with our foreign partners from experimental groups.
Duration: 1.7.2020 – 30.6.2024