Open PhD Fellowship in “Theoretical NMR spectroscopy of paramagnetic molecules” at the Technical University of Berlin

Description of the position

The topic is nuclear magnetic resonance (NMR) spectroscopy of paramagnetic molecules, e.g. transition metal and lanthanide complexes. The theoretical description of NMR spectra of open-shell paramagnetic molecules is a challenge quite different from the well-known theory of closed-shell diamagnetic molecules. Dynamic electron correlation effects, relativistic effects like spin–orbit coupling, and thermal Boltzmann averaging over multiple electronic states need to be taken into account in order to describe the chemical shifts properly. Future research in my group will be a continuation of previous work (,, and in particular involve the following:

  • Employing multipolar expansions of the induced magnetic field in order to go beyond the point-dipole approximation that is often used to interpret paramagnetic NMR spectra.
  • Using the induced current density and induced magnetization density as basic quantities for visualization as well as calculation and interpretation of chemical shieldings in paramagnetic molecules.
  • Using model Hamiltonians, e.g. in the context of ligand field theory, for calculating and understanding the field-dependence of chemical shifts in modern high-field instruments.

The exact topic can be adjusted according to the preferences of the candidate. Possibilities range from quantum-chemical method development to applied computational chemistry. The work will be carried out in close collaboration with my experimental colleagues at CERM/CIRMPP in Florence (

You are expected to perform research leading to at least three peer-reviewed publications and to present your work at scientific conferences. Furthermore, you are given the chance to write a dissertation about your research results and obtain a PhD degree from TU Berlin.


  • The fellowship is awarded in connection with my Liebig fellowship by the Fonds der Chemischen Industrie and runs for 3 years (36 months).
  • The fellowship is tax-free and consists of 1850 EUR per month. Note that health insurance is mandatory in Germany and has to be paid by yourself. It will cost around 15% of the scholarship amount if you choose public health insurance.
  • I am in the process of setting up my junior research group at the TU Berlin and you will be one of the first coworkers to join me. This means that you can benefit from excellent supervision and regular meetings. At the same time, my group is embedded in the larger quantum-chemistry group led by Prof. Dr. Martin Kaupp, so you will have many colleagues to approach if you have problems, questions, or just want to have a chat during a coffee break.
  • You will learn programming and data analysis, paper writing, presentation of results (oral and poster), time management, data management, and many more.
  • You will visit conferences for presenting your results and exchanging ideas with other researchers. You will be able to visit summer schools in order to acquire new knowledge and skills.
  • I will support you in your career development and preparation for your next career steps after your PhD, be it in academia or otherwise.


  • Master’s degree in chemistry or related fields (physics, computational science, …)
  • You have a genuine interest in computational chemistry and NMR spectroscopy.
  • You are eager to learn and grow.
  • You take responsibility and initiative, and contribute own ideas.
  • You like to work in a team and collaborate.
  • You are willing to participate in teaching activities of up to 2 hours per week (only during the lecture period, which is around 3 months per 6-month semester).
  • Prior experience in quantum chemistry / computational chemistry is beneficial.
  • Scripting / programming experience (e.g. Bash, Python, Julia, C/C++, Fortran, …) is beneficial.


If you are interested in the topic and would like to join my group, please send me an email to with the following information:

  • Cover letter with a short description of who you are and why you would like to join my group.
  • Curriculum vitae in tabular form.
  • Electronic copy of your Master’s thesis. If you have not completed your thesis yet, please add a one-page summary together with an estimate of when you will graduate.
  • List of university courses taken, together with grades and an explanation of the grading system.
  • Email addresses of two references (e.g. thesis supervisor, other professors) who know you well and who can tell me more about you.

I would be particularly glad about many applications from individuals belonging to underrepresented groups.

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