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Computational NMR Spectroscopy for Structural Analysis

Doctoral study program 

Life Sciences (Faculty of Science, Masaryk University)

Supervisor 

Radek Marek

Annotation

The aim of the project is to develop computational approaches and protocols for NMR spectroscopy of solid-state samples, focusing primarily on density functional theory methods for the calculation and analysis of NMR shielding tensors and quadrupolar couplings. The protocols will be developed and validated using model metal-organic-framework (MOF) delivery systems and subsequently applied to selected components of biomolecules. The computational methods will be combined with experimental solid-state NMR spectroscopy to assess their accuracy and establish reliable workflows for the interpretation of experimental data. Particular attention will be paid to understanding how molecular and structural features influence the observed NMR parameters in solid-state environments. The project is expected to provide transferable computational protocols that can be applied to a broader range of materials and biologically relevant systems. The results are expected to form the basis of a first-author research publication demonstrating the developed methodology and its application. Through this work, the PhD student will develop expertise at the interface of computational chemistry, solid-state NMR spectroscopy, and materials research.

Recommended literature

• Jan Vı́cha, Jan Novotný, Stanislav Komorovsky, Michal Straka, Martin Kaupp, Radek Marek.  Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table. Chemical Reviews, 2020, 120, 7065-7103. doi: 10.1021/acs.chemrev.9b00785
• 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, 20239-20244. doi: 10.1039/D5SC05769H.
• 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, Lukáš Jeremias, Patrick Nimax, Stanislav Komorovsky, Ivo Heinmaa, Radek Marek. Crystal and Substituent Effects on Paramagnetic NMR Shifts in Transition-Metal Complexes. Inorganic Chemistry, 2021, 60, 9368-9377. doi: 10.1021/acs.inorgchem.1c00204
• Mahya A. Marzabad, Sára Kollárová, Fangfang Pan, Martin Novák, Jan Kuta, Kari Rissanen, Pavel Babica, Radek Marek, Ondřej Jurček. Cyclodextrin-Based Metal–Organic Framework as an Application Platform for Bioactive Ruthenium(III) Complexes. Inorganic Chemistry, 2025, 64, 10870-10878. doi: 10.1021/acs.inorgchem.5c00813

Research area

NMR spectroscopy, theoretical spectroscopy and quantum chemistry

Keywords

Computational chemistry, quantum chemistry, NMR spectroscopy, DFT, electronic structure

Source of Funding

RG budget, submitted CSF proposal 2027-2029.

Expected Income

In the academic year 2027/2028, the expected total monthly net income of a PhD student admitted to the Life Sciences programme is approximately CZK 32,380 (EUR 1,330). This amount includes the minimum doctoral study income of CZK 29,880 and an additional CEITEC scholarship of CZK 2,500 per month.

Requirements for candidate

MSc degree in theoretical or physical chemistry, chemical physics, or related disciplines. Experience in computational chemistry.

Information about the supervisor

4 postdocs (14 alumni), 2 PhD students (14 alumni), > 170 publications
ORCID: 0000-0002-3668-3523; ResearcherID: D-6929-2012