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

Open Positions in the Quantum Chemistry Group

 

Post-doc Positions

  • Ab initio free energy calculations for molecule – surface interactions with chemical accuracy

available immediately and limited to 11/2020 (project end).

To achieve chemical accuracy for molecule – surface interactions (Piccini et al., Angew Chem Int Ed 54, 2016, 5235; Piccini et al. J Phys Chem C 119, 2015, 6128) a method has been developed to calculate vibrational partition functions using anharmonic vibrational energies. The latter are obtained by solving 3N one-dimensional vibrational problems (see: Piccini & Sauer, J Chem Theory Comput, 10, 2014, 2479). The post-doc is expected to further develop the methodology into robust protocols, for example by identifying
(i) subspaces of normal modes for which anharmonicities can be obtained by simple scaling
(ii) subspaces that correspond to rigid body motions relative to the surfaces
(iii) modes that involve internal rotations.

The task involves programming, testing and challenging applications as well as comparison with free energy simulations by Monte Carlo methods and Molecular Dynamics.
Candidates are expected to have a PhD in Theoretical Chemistry/Physics, programming skills and profound knowledge of quantum chemical methodology in particular for nuclear motions in anharmonic potentials.

Applications by email (js[at]chemie[dot]hu-berlin[dot]de) to

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

 

Alexander-von-Humboldt post-doc fellowship

We also encourage and will support applications of qualified candidates for a Humboldt fellowship
www.humboldt-foundation.de/web/humboldt-fellowship-postdoc.html

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

 

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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