Institute of Inorganic Chemistry SAS

National

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

Pokrok vo výpočte a interpretácii spektroskopických parametrov zlúčenín ťažkých prvkov
Advancing in calculation and interpretation of spectroscopic parameters of heavy element compounds
Program:	VEGA
Project leader:	Dr. Malkin Oľga, DrSc.
Annotation:	The project is devoted to further development of relativistic methods for calculation of spectroscopic properties of heavy-element compounds. The development will be based on DFT program ReSpect (Relativistic Spectroscopy) currently supported and developed by close collaboration between the Institute of Inorganic Chemistry, SAV and the University of Tromso, Norway. In this project we plan to extend the existing set of theoretical tools for analysis and interpretation of spectroscopic parameters of paramagnetic compounds with an emphasis on the use of localized molecular orbitals within 4-component non-collinear DFT framework. The second challenging objective is to extend the set of spectroscopic properties implemented in ReSpect. This task will involve the development and implementation of methods for their calculation. We plan to apply the newly developed methods and programs to study heavy-element compounds in collaboration with our foreign partners.
Duration:	1.1.2021 – 31.12.2024