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The lab at University of Kassel is a computational chemistry group investigating
- How properties of molecules and materials change if you were to locally modify them, e.g. by replacing atoms with those of another element. Treating the system perturbatively in the context of quantum mechanics, allow us to optimize materials to have favourable properties without trying candidate materials one-by-one.
- How to obtain property gradients in computational chemistry from e.g. quantum chemistry methods.
- How to use such gradient information efficiently in machine learning applications.
Recent highlights
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Nov 2025: New funding
Our project on the common origin of chiral properties in SFB1319 (ELCH) got funded!
Job posting coming soon!
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Nov 2025: New paper
Diego's paper Representative Random Sampling of Chemical Space got accepted in JCTC.
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Oct 2025: New paper
Ali's paper Intrinsic dimensionality of molecular properties got accepted in JCP!