together unique

Research Assistant (f/m/d)
in SIMPLAIX – a new Strategic Research Initiative

Organizational unit

Institute of Physical Chemistry (IPC)

Job description

A PhD position is offered in 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. We are looking for a candidate with interest and background in MD-simulation, quantum mechanical calculations and modeling of biomolecular structures. The focus of this work will be on the study excited states properties of (bio) molecules and organic materials. For this, combined QM/MM calculations will be applied, using both, high-level quantum chemistry and semi-empirical methods. To improve and accelerate the calculations, machine-learning methods like regression and neural networks will be applied. The work includes the generation of data sets using quantum chemical methods, as well as training and applying the machine-learning models.

Starting date

March 2022

Personal qualification

You have a university degree (Diplom (Uni)/Master) in physical / theoretical chemistry, computational physics / chemistry, applied mathematics, or similar.


The remuneration occurs on the basis of the wage agreement of the civil service in TV-L E13, depending on the fulfillment of professional and personal requirements.

Contract duration

limited to 3 years

Application up to

February 15, 2022

Contact person in line-management

For further information, please contact Prof. Dr. Marcus Elstner, email:


Please send your application including a cover letter, your CV, and all certificates/referees in electronic form to:

vacancy number: 2209/2021

We prefer to balance the number of employees (f/m/d). Therefore, we kindly ask female applicants to apply for this job.

Recognized severely disabled persons will be preferred if they are equally qualified.

Funded by: