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; doi.org/10.1021/acs.accounts.9b00506)) 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@chemie.hu-berlin.de) to

Professor Joachim Sauer, Institut für Chemie, Humboldt-Universität zu Berlin
(www.chemie.hu-berlin.de/de/forschung/quantenchemie)

PS. For qualifying candidates, we will be more than happy to support applications for a prestigious Humboldt postdoc fellowship
www.humboldt-foundation.de/web/humboldt-fellowship-postdoc.html)

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Prof. Joachim Sauer			
Humboldt-Universitaet zu Berlin, Institut fuer Chemie
Unter den Linden 6, 10099 Berlin

(Visitors/Parcels): Brook-Taylor-Str. 2, 12489 Berlin
Secretary/Telefon/FAX  +(49)30-2093-7134/ ...-7135/ ...-7136
e-mail js@chemie.hu-berlin.de
www.chemie.hu-berlin.de/forschung/quantenchemie
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