Three-year postdoc position in computational chemistry/physics
available within the DFG-funded project:
“Mixed Metal Oxide Clusters: Model Systems for Catalytically Active Materials”

The project involves quantum chemical studies of the structure, stability and reactivity of mixed metal oxide gas phase clusters. In collaboration with the experimental group of Knut Asmis (Univ. Leipzig), we aim to gain molecular understanding of catalysis by transition metal oxides, for example O-H bond splitting by Fe-doped nickel oxyhydroxide, which is one of the most promising catalysts for electrochemical water splitting.

We combine mass spectrometry and vibrational action spectroscopy with quantum chemical reactivity calculations and quantum chemical predictions of structures and vibrational spectra.

Since Kohn-Sham DFT proved to be not predictive for such systems multi-reference wave-function calculations are required to correctly predict the lowest energy structure.

References:    Li et al., Angew. Chem. Int. Ed., 61 (2022) e202202297
Müller et al., J. Am. Chem. Soc., 142 (2020) 18050−18059


– Completed university degree and PhD in the field of computational chemistry, physics or materials science.

– Applicable knowledge of quantum mechanics and theoretical spectroscopy.

– Experience with non-routine applications of quantum mechanical methods and codes (DFT and wavefunction theory) for molecules and clusters.

– Experience with global structure optimization, e.g., genetic algorithm.

– Proven ability to write manuscripts and to present results in lectures and posters in English.

We are looking for a person who works independently and enjoys solving problems together with experimentalists. We will also support applications of qualified candidates for a prestigious Humboldt fellowship:

See also: