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Computational Paramagnetic NMR Spectroscopy of Metal Complexes: Relativistic Methods
Doctoral study program
Life Sciences (Faculty of Science, Masaryk University)
Supervisor
Annotation
The aim of the project is to develop computational approaches and protocols for paramagnetic NMR spectroscopy. This includes density functional theory methods and multireference approaches for the calculation and analysis of EPR parameters (g-tensor, zero-field splitting, hyperfine coupling) and NMR shielding. The protocols will be developed and tested using model systems of metallodrugs and MRI contrast agents, and in later stages will be applied to selected metalloenzymes. Theoretical methods could be combined with molecular dynamics simulations and experimental NMR spectroscopy.
Recommended literature
- Jan Novotný, Stanislav Komorovsky, Radek Marek. Paramagnetic Effects in NMR Spectroscopy of Transition-Metal Complexes: Principles and Chemical Concepts. Accounts of Chemical Research, 2024, 57, 1467-1477. doi: 10.1021/acs.accounts.3c00786.
- Jan Novotný, Martin Sojka, Stanislav Komorovsky, Marek Nečas, Radek Marek. Interpreting the paramagnetic NMR spectra of potential Ru(III) metallodrugs: Synergy between experiment and relativistic DFT calculations. Journal of the American Chemical Society, 2016, 138, 8432-8445. doi: 10.1021/jacs.6b02749.
- Anagha Sasikumar, Jan Novotný, Jan Chyba, Libor Kobera, Radek Marek. Supramolecular covalency of halogen bonds revealed by NMR contact shifts in paramagnetic cocrystals. Chemical Science, 2025, 16, online. doi: 10.1039/D5SC05769H.
- Jan Novotný, Jan Chyba, Anna Hruzíková, Petra Pikulová, Aliaksandra Kursit, Michal Knor, Katerina Marková, Jaromír Marek, Pia Jurček, Ondrej Jurček, Radek Marek. Flipping hosts in hyperfine fields of paramagnetic guests. Cell Reports Physical Science, 2023, 4, 101461. doi: 10.1016/j.xcrp.2023.101461.
Research area
Quantum chemistry, theoretical NMR spectroscopy
Keywords
Computational chemistry, quantum chemistry, spectroscopy, DFT, NMR, EPR, electronic structure
Funding of the PhD candidate
RG budget, submitted CSF proposal 2026-2028.In the academic year 2026/27 the net income of the CEITEC PhD School student is expected to be at least CZK 29,400 (approx. EUR 1215).
Requirements for candidate
MSc degree in theoretical or physical chemistry, chemical physics, or related disciplines.
Experience in computational chemistry.
Information about the supervisor
2 postdocs (14 alumni), 1 PhD student (14 alumni), > 165 publications
ORCID: 0000-0002-3668-3523; ResearcherID: D-6929-2012