Humboldt-Universität zu Berlin - Mathematisch-Naturwissenschaftliche Fakultät - Quantenchemie der Festkörper/ Katalyse

Open Positions in the Quantum Chemistry Group

A postdoc position is available at Humboldt University, Berlin for computational studies on
"Diffusion of Water Confined in Nanopores of MOFs"
The position is available immediately and limited until 31.12.2025.

The project is part of an NSF-DFG-Confine collaboration with Laura Gagliardi (University of Chicago) and Omar Yaghi (UC Berkeley) and builds on previous work on water harvesting (Science 374, 2021, 454-459; DOI: 10.1126/science.abj0890)

It aims to

- predict diffusivity as a function of water loading using kinetic Monte Carlo (kMC) simulation on a lattice of sites

- calculate diffusion rate constants for jumps between adsorption sites using ab initio transition state theory

Besides method implementation, the project involves challenging applications of modern QM  codes, both molecular and periodic (Acc. Chem. Res. 52, 2019, 3502-3510; as well as problem solving in close cooperation with experiment.

The postdoctoral researcher is expected to implement and further develop kinetic Monte-Carlo methodology for a three-dimensional network of sites.

Candidates are expected to have a PhD in Computational Chemistry/Physics, programming skills and profound knowledge of atomistic simulation and quantum chemical methodology.

Applications by email (js[a][dot]de) to

Professor Joachim Sauer, Institut für Chemie, Humboldt-Universität zu Berlin

P.S. For qualifying candidates, we will be more than happy to support applications for a prestigious Humboldt postdoc fellowship


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 manuscript 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:



PhD Positions

In the moment there are no formal openings, but interested candidates may contact Professor Joachim Sauer by email js[at]chemie[dot]hu-berlin[dot]de


Please contact Professor Joachim Sauer for information on projects of mutual interest by email at js[at]chemie[dot]hu-berlin[dot]de


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