2 PhD Positions on derivatives in chemical space

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  • Anywhere
  • Posted 2 months ago

University of Kassel


The newly established lab at University of Kassel (nablachem.org) is a computational chemistry group lead by Prof. Guido von Rudorff 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, allows 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.

We use and develop differentiable chemistry and quantum alchemy methods and work towards application to ensemble properties. The specific research projects in this domain will be developed together with the successful applicants.

Deadline: February 8th 2023.

More details and online application here: https://stellen.uni-kassel.de/jobposting/d30d3c475e16c92fa42e5f6cfbb5e8926aed64760

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