Prof. Dr. Frauke Gräter

Group Leader and Scientific Director (2021-2022)

+49 6221 – 533 – 267

PhD position in data-enhanced molecular modelling (m/f/d)

within the project ​SIMPLAIX​​​ – a new Strategic Research Initiative between the Heidelberg Institute for Theoretical Studies (HITS gGmbH), Heidelberg University and Karlsruhe Institute of Technology (KIT). SIMPLAIX is an interdisciplinary cooperation focused on bridging scales in modeling molecules and molecular materials by combining machine learning and multiscale simulation-based approaches.
Your role
Learning molecular bond rupture. This project lies at the interface of mechanochemistry and machine learning and aims at predicting the weakest bond in a molecule or molecular material under tension. You will develop a novel scale-bridging approach based on quantum chemistry, molecular dynamics simulations, and neural networks, and apply it to a biological problem of high relevance.
Your responsibilities also include:

  • Participate in collaborative research projects within SIMPLAIX
  • Communicate and disseminate the results of your work at regular institute and SIMPLAIX meetings, scientific conferences, peer-reviewed publications, etc.

What qualifies you for this job
We are looking for highly motivated scientists to join our collaborative projects.
A master’s degree (already completed or expected shortly) in physics, chemistry or a related discipline and experience in molecular modelling or simulations is required.
The environment of this job
You will work in a dynamic, highly interdisciplinary research environment in close collaboration with other SIMPLAIX members. While primarily working in the Molecular Biomechanics (MBM) group led by Frauke Gräter at HITS, you will be also collaborating with the Andreas Dreuw, Ganna Gryn’ova and Pascal Friederich groups in SIMPLAIX. At HITS you will find a first-class research environment and will have access to outstanding computational infrastructure.

The HITS benefits

  • Competitive salary
  • Subsidized cafeteria meals
  • Job ticket
  • Allowance for further training and career development
  • Company pension plan and additional health care benefits
  • 30 days of paid vacation
  • Family friendly working environment
  • Learn more about Working at HITS

To apply
The position is available immediately. To apply, please submit the following documents by 31 January:

  • motivation letter stating the project(s) you are interested in
  • CV including a publications list
  • relevant certificates/diplomas, and contact details of two referees

For any additional information regarding the position please contact Prof. Dr. Frauke Gräter by email:
Please note that applications for the positions at HITS that are not submitted via the online system cannot be considered.

HITS gGmbH stands for equal opportunities and we strongly believe that our research benefits from inclusive and diverse teams.

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