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.
https://www.bcp.fu-berlin.de/en/chemie/chemie/forschung/PhysTheoChem/agkeller/index.html
https://www.fu-berlin.de/en/presse/informationen/fup/2024/fup_24_126-volkswagenstiftung-bettina-keller-momentum/index.html
https://portal.volkswagenstiftung.de/search/projectDetails.do?ref=9D387
Full-time job
limited to 4 years
salary grade (Entgeltgruppe) 13 TV-L FU
reference code: BC-AGKeller_VWMomentum_2025_E
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.
Completed university degree (M.Sc. or Diploma) and PhD (completed or close to completion) in Computational or Theoretical Chemistry, Computational Physics or a related subject.
Desirable:
Application documents:
For further information, please contact Prof. Dr. Bettina Keller (bettina.keller@fu-berlin.de / 838 50614).
Applications should be sent by e-mail, together with significant documents, indicating the reference code, no later than November 25th, 2024 in PDF format (preferably as one document) to Prof. Dr. Bettina Keller: bettina.keller@fu-berlin.de or postal to
Freie Universität Berlin
Fachbereich Biologie, Chemie, Pharmazie
Institut für Chemie und Biochemie
AG Keller - VW Momentum “Molecules move!”
Prof. Dr. Bettina Keller
Arnimallee 22
14195 Berlin (Dahlem)
With an electronic application, you acknowledge that FU Berlin saves and processes your data.
FU Berlin cannot guarantee the security of your personal data if you send your application over
an unencrypted connection.
Freie Universität Berlin is an equal opportunity employer.
ID: 188380