A Post-Doc position is available in the group of Prof. Bettina Keller at Freie Universitt Berlin, 
Berlin, Germany.

Start of the position: from Feb. 2025 on
End of the position: contract limited to 4 years
Pay grade: 100% E13 TV-L FU

** Who we are: **
The Keller research group focuses on the modeling and simulation of molecular dynamics, with an
emphasis on multiscale systems and processes whose dynamics are driven by rare events. These 
questions require an interdisciplinary approach, applying methods from mathematics and physics 
to solve chemical problems.

A central research topic is the modeling of the influence of the environment on the mechanism 
and speed of chemical reactions. Particularly challenging is the simulation of such reactions 
in complex solvents or on surfaces, where machine-learned force fields theoretically allow for 
the simulation of chemical reactions. However, the timescales of chemical reactions are far 
beyond those that can be achieved with current simulations. In the project 'Molecules move!', 
the Keller research group leverages its expertise in the simulation of rare events and dynamic 
reweighting methods to address this research question. Specifically, we plan to combine the path
reweighting technique (Girsanov reweighting) with machine-learned force fields to develop a 
simulation method for chemical reactions.

** Responsibilities: **
You will be working on the project 'Molecules move!'. Your tasks include training neural network 
potentials based on DFT data, implementing Girsanov reweighting in molecular dynamics packages, 
simulating chemical reactions in solvents and on surfaces, as well as publishing the results.

** Requirements: **
-PhD (completed or close to completion) in Computational or Theoretical Chemistry, Computational 
Physics or a related subject 
- excellent PhD and a strong publication record
- Experience in one or more of the following areas:
     - parametrization of machine-learned force fields
     - machine learning, in particular neural networks 
     - simulation of molecular systems, in particular enhanced-sampling and reweighting 
       techniques.
     - quantum mechanical calculations, in particular DFT
     - programming, preferably Python.
     - LaTeX
     - very good English language skills, both spoken and written.

** More details: **
https://www.bcp.fu-berlin.de/en/chemie/chemie/forschung/PhysTheoChem/agkeller/Positions/index.html

** Application recipient: **
Applications should be submitted with suitable documents (motivation letter, curriculum vitae, 
publication list, contact details of two referees/former supervisors) indicating the reference 
number in PDF format (preferably as a single document) 
electronically via email to 

Prof. Dr. Bettina Keller: bettina.keller#%#fu-berlin.de

** Application deadline: **
25. November 2024