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PhD Candidate/Student in Computational Quantum Chemistry & Spectroscopy

Research Position | Published on 15.12.2025 |

 Come to CEITEC MU in Brno and join us!

We are passionate chemists at CEITEC Masaryk University looking for 

PhD Candidate/Student

in Computational Quantum Chemistry & Spectroscopy

About this position: 

Do you have a passion for understanding the electronic structure of molecules? Join our team! Our research focuses on the relationship between molecular and electronic structure and spectroscopic parameters, with a particular emphasis on magnetic resonance. This is an ideal opportunity for candidates interested in applied quantum chemistry, especially with a focus on heavy element compounds.

The Marek Lab has access to state-of-the-art computational tools and cutting-edge NMR instruments at our local core facility, available for regular use. With secured third-party funding, our lab is well equipped to fully support the successful candidate’s research.

We are seeking a creative, independent, and highly motivated colleague with a background in computational, theoretical, or physical chemistry, or chemical physics. Candidates with expertise in density functional theory (DFT) or theoretical spectroscopy are particularly encouraged to apply.

4 selected references: 

1) A. Sasukimar et al. Supramolecular covalency of halogen bonds revealed by NMR contact shifts in paramagnetic cocrystals. Chem. Sci. 2025, 16, 20239-20244. https://doi.org/10.1039/D5SC05769H.

2) J. Novotny et al. Paramagnetic Effects in NMR Spectroscopy of Transition-Metal Complexes: Principles and Chemical Concepts. Acc. Chem. Res. 2024, 57, 1467-1477. https://doi.org/10.1021/acs.accounts.3c00786.

3) B.J.R. Cuyacot et al. Relativistic Spin–Orbit Electronegativity and the Chemical Bond Between a Heavy Atom and a Light Atom. Chem. Eur. J. 2022, 28, e202200277. https://doi.org/10.1002/chem.202200277.

4) J. Vicha et al. Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table. Chem. Rev. 2020, 120, 7065-7103. https://doi.org/10.1021/acs.chemrev.9b00785.

Ideal candidate profile: 

Must-have qualifications: 

• MSc or equivalent degree (preferably in Physical Sciences)
• Strong interest in electronic structure and quantum chemistry

• Hands-on experience with computational quantum chemistry and programming skills is a strong plus
• Fluency in English (spoken and written)

Nice-to-have qualifications: 

• Good communication and interpersonal skills
• High motivation and a collaborative mindset

What we offer: 

• Open access to computational resources and CEITEC MU core facilities with state-of-the-art equipment and experienced staff
• Full-time PhD contract
• An attractive and competitive salary
• Flexible working hours
• Support for further education and professional development 
• Benefits package: 6 weeks of paid holiday, medical insurance, financial contribution to meal and kindergarten/pension scheme, Multisport card, mental health care, sports lessons directly at the campus 
• Daycare for children on Campus
• Support in these areas:
  • Welcome Office service before and after arrival 
  • Grant Office support 
  • CEITEC PhD Committee  
  • CEITEC events – workshops, conferences, lectures, training, family gathering etc. 

How to apply? 

Application deadline: 28 February 2026

Start date: Flexible, ideally between May and October 2026

Interested candidates should submit their application via the online application portal. The application should include the following documents:

• A motivation letter describing your research interests and relevant experience

• A detailed curriculum vitae (CV)

• Academic transcripts (Bachelor’s and Master’s degrees)

• Contact information for up to two academic referees

In case of any troubles with the e-application, please contact Petra Linhartová (petra.linhartova@ceitec.muni.cz).