The newly established NablaChem 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.

Expansion One molecule can be approximated by the electron density of another molecule and its first few derivatives.