Institute of Inorganic Chemistry
Topic
Development of advanced relativistic methods for prediction of spectroscopic parameters
PhD. program
theoretical and computational chemistry
Year of admission
2026
Name of the supervisor
Mgr. Stanislav Komorovský, PhD.
Contact:
Receiving school
Faculty of Natural Sciences CU
Annotation
Nowadays, the study of heavy-element containing molecular systems is becoming more important in various scientific areas, e.g. in the development of new materials for data storage, light-emitting diodes, or anticancer metallodrugs. The main goal of the thesis is the development of relativistic methods for calculation of spectroscopic parameters (NMR, EPR, XRay, MCD, …), followed by their implementation into the program ReSpect, that is available for the scientific community at respectprogram.org.