PhD Position in Theoretical Chemistry

March and October 2027 Job type: full-time Job field: Science and research Come to CEITEC MU in Brno and join us! We are an enthusiastic research team at CEITEC Masaryk University, looking for a motivated PhD student to join the Marek Group! Uncovering the Electronic Origins of Magnetic Resonance PhD Position in Theoretical Chemistry About the position Are you fascinated by the connection between molecular structure, electronic structure, and the spectroscopic properties of molecules? Would you like to use quantum chemistry to understand and predict how molecules respond to magnetic fields? Join the Marek Group at CEITEC, Masaryk University , and explore the fascinating world of molecular magnetism and magnetic resonance spectroscopy! Our research aims to understand the fundamental relationship between molecular and electronic structure and spectroscopic observables, with a particular focus on NMR and EPR spectroscopy. We combine advanced quantum-chemical methods with experimental spectroscopy to uncover the electronic origins of magnetic properties, chemical shifts, and hyperfine interactions. A major research direction involves the application and development of advanced computational approaches to transition-metal complexes and compounds containing heavy elements, where relativistic effects and spin–orbit coupling can profoundly influence electronic structure and spectroscopic properties. We are also interested in paramagnetic molecules, supramolecular systems, and the interplay between molecular interactions and magnetic response. The successful candidate will have the opportunity to work with state-of-the-art computational methods and software, while benefiting from access to advanced NMR instrumentation at our local core facility. Our research environment combines theoretical and experimental expertise with an established network of international collaborators. The position is fully supported by secured external research funding, providing a stable environment for pursuing ambitious research. About the Marek Group The Marek Group at CEITEC, Masaryk University, Brno, develops and applies advanced theoretical and experimental approaches to understanding molecular electronic structure and magnetic resonance properties. Our research combines quantum chemistry, NMR and EPR spectroscopy, and the study of paramagnetic and heavy-element systems. Our recent work has been published in leading international journals, including Chemical Reviews, Accounts of Chemical Research, Chemical Science, and JACS Au. Five selected publications: D. Blasco et al. Link between Spin-Orbit Relativity and Magnetically Induced Current Densities in Heavy-Atom Hydrides: trans-Ligand Influence. JACS Au. 2026 , 6 , 3323-3335. https://doi.org/10.1021/jacsau.6c00346 . D. Cidlinska et al. Unraveling the coordination isomerism by ligand hyperfine NMR shifts. Chem. Sci. 2026 , 17 , 9042-9048. https://doi.org/10.1039/d5sc09905f . 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 . 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 . 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 . Who are we looking for? We are looking for a creative, curious, and highly motivated colleague who enjoys solving challenging scientific problems and is enthusiastic about developing new computational approaches to understanding molecular properties. Candidates with a background in any of the following fields are particularly encouraged to apply: Theoretical or computational chemistry Physical chemistry Chemical physics Physics or other related disciplines Essential qualifications: MSc degree or equivalent (preferably in physical sciences or a related discipline). Strong interest in electronic structure theory and quantum chemistry. Good analytical and problem-solving skills. Fluency in written and spoken English. Additional experience that would be an advantage: Hands-on experience with computational quantum chemistry, particularly density functional theory (DFT). Programming skills and experience with scientific computing. Knowledge of theoretical spectroscopy or magnetic resonance methods. Good communication skills and an ability to work collaboratively. Previous experience with relativistic quantum chemistry, NMR, or EPR spectroscopy is welcome but not essential. Motivation, scientific curiosity, and a willingness to learn are more important. What do we offer? An exciting research environment : Work on scientifically challenging problems at the interface of quantum chemistry, molecular magnetism, and magnetic resonance spectroscopy. Excellent research infrastructure : Access to advanced computational resources and CEITEC MU core facilities, including state-of-the-art NMR instrumentation and experienced technical staff. A supportive research environment : Join an internationally connected research group with established collaborations and opportunities for scientific exchange. Financial security : A full-time PhD employment contract with an attractive and competitive salary, supported by secured research funding. Professional development : Support for further education, conference participation, international collaborations, and development of your scientific career. Work-life balance : Flexible working hours and a family-friendly working environment. Additional benefits at Masaryk University and CEITEC include: Six weeks of paid annual leave. Medical insurance. Financial contributions towards meals, kindergarten, and pension savings. Multisport card and access to sports activities on campus. Mental health support. Daycare facilities for children on campus. Support throughout your PhD journey: CEITEC Welcome Office – assistance before and after your arrival in Brno. Grant Office – support with research funding and grant applications. CEITEC PhD Committee – representation and support for doctoral students. CEITEC events – workshops, conferences, lectures, training opportunities, and community activities. How to apply? Application deadline : 31 December 2026 Expected start date : Flexible, ideally between March and October 2027 Interested candidates should submit their application through the online application portal below. The application should include: A motivation letter describing your research interests, suitability for the position, and relevant experience. A detailed curriculum vitae (CV). Academic transcripts (Bachelor’s and Master’s degrees). Contact information for minimum to two academic referees. For assistance with the e-application, please contact Petra Linhartová ( petra.linhartova@ceitec.muni.cz ). We look forward to hearing from you and welcoming a new colleague to our team in Brno!