Overview:
We are looking for a talented PhD student to develop and apply QM/MM methods on defect engineered metal-organic frameworks (MOFs). The project is embedded in the Marie Curie Training Network DEFNET (http://www.defnet-etn.eu), which offers interesting collaborations with both experimental and theoretical groups, and a very attractive payment according to the MSCA-ITN rules. The PhD candidate will be located at the Ruhr-University Bochum, right in the center of the buzzling Rhein-Ruhr-Area in Germany (note the mobility rules which apply for such ITNs), and will work within the Computational Materials Chemistry research group of PD Dr. Rochus Schmid (http://www.rochusschmid.de).

Short description of the ESR project:
Advanced multiscale simulation methods for the prediction of electronic and atomistic structure of various defects in MOFs will be developed, validated and applied. This involves both methodical extensions (coding) of simulation programs developed in the collaborating groups, as well as the development of multiscale simulation protocols. The project is mainly founded on the first principles parametrized MOF-FF force field and the QM/MM approach developed by the Schmid group. A target for the application will be for example catalytic activity of defect-MOFs investigated by the experimental groups within the DEFNET consortium.

Requirements:
Excellent background in Inorganic or Materials Chemistry and Theoretical Chemistry paired with a high motivation curiosity to “see the atoms move”. Programming experience (preferentially Python and Fortran or C). Ability to work in a small team within an intellectually challenging environment.

For further details and how to apply see the ESR opening at the official DEFNET website:

http://www.defnet-etn.eu/defnet/esr/DEFNET_ESR-3_RUB-Schmid_extended.pdf