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Intranet
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| 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 |