I have years of experience on scientific programming using the Python and Jupyter Notebook environments.
I am actively developing personal Python libraries for computational chemical physics and magnetic resonance, e.g., for the analysis of molecular dynamics simulation trajectories and spin-dynamics simulations.
I’m the main developer of an in-house program (private for the moment) for multiscale modelling of gas-phase magnetic resonance and SEOP hyperpolarisation, and of the Rela2x package (public) for analytic and automatic NMR relaxation theory.
I’m one of the two main developers of the Spinguin package (public) for versatile numerical spin-dynamics simulations on Python.
You can find my work in my GitHub repository.
Programming skills (self-evaluated)
- Python – 4/5 (advanced)
- Linux Bash – 3/5 (intermediate)
Scientific computing experience
- Orca
- Turbomole
- Dalton
- Coupled-Cluster techniques for Computational Chemistry (CFOUR)
- Relativistic Spectroscopy (ReSpect)
- Semiempirical Extended Tight-Binding Program Package (xTB)
- Amsterdam Modeling Suite (AMS)
- CP2K
- GROMACS
- Slurm Workload Manager for HPC computing
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