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Up Directory CCL 22.12.02 Two PhD students (m/f/d) wanted: Data-driven design of nanostructured systems
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Date: Fri Dec 2 09:05:48 2022
Subject: 22.12.02 Two PhD students (m/f/d) wanted: Data-driven design of nanostructured systems
We invite applications for

two PhD student (m/f/d) positions in Germany,

one in the Theoretical Molecular Spintronics group of Prof. Dr. Carmen
Herrmann (University of Hamburg,, and one in the
Computational Materials Design group of Prof. Dr. Jonny Proppe (TU

The earliest starting date is April 1, 2023.

The focus of both PhD projects will be on the computational design of
nanostructured systems with promising applications such as catalysis,
biomedicine, thermoelectrics, batteries, and sensing. Magnetic metal-organic
frameworks and single-molecule junctions in electronic components will
constitute the core systems of the investigations, which will build on our
recent joint publication and preprint on machine learning magnetic
properties ( and molecular
conductance (

Our groups combine long-standing expertise on data-driven approaches in
computational chemistry (Proppe group) and in theoretical molecular
electronics and spintronics (Herrmann group). Both PhD projects will be
located at the interface between quantum chemistry and machine learning,
providing opportunities to acquire a broad range of skills.

Project 1 (Herrmann group): The main focus is on developing problem-tailored
descriptors for machine-learning structure-property relationships, and for
extracting insight from such calculations. The underlying data will be
generated by molecular dynamics simulations and quantum chemistry.

Project 2 (Proppe group): The main goal of this project is to accelerate the
discovery of novel nanostructured systems. To this end, data-economic
algorithms (active learning) inspired by physical principles will be
developed to replace prohibitively expensive quantum chemical calculations
with machine-learned predictions.

Applicants should have a strong interest in theoretical
chemistry/nanoscience and data science, a (prospective) masters degree or
equivalent in one of these fields or a related subject, and a solid command
of programming languages (in particular Python). Good basic knowledge of
theoretical chemistry and condensed matter physics is preferable, as well as
hands-on experience in machine learning. Solid English skills (both written
and oral) are mandatory, knowledge of (or the willingness to learn) German
is a plus.

The positions have guaranteed funding for 36 months. Salary will be paid at
the TV-L E13 67% level, which corresponds to a regular work contract with
healthcare, social security, paid parental leave and paid vacation.
Guaranteed funds are available to attend yearly conferences.

Both PhD positions are part of a DFG-funded collaboration between our
groups. Regular meetings in Braunschweig and Hamburg will be a critical
component of the PhD program. Braunschweig is a modern city with a rich past
and only a stones throw away from the headquarters of Volkswagen AG. The
Proppe group is located at the charming Oker river, which encloses the
medieval town center. Hamburg is a vibrant city in the north of Germany,
with a long-standing history of being open to the world. The Herrmann group
is located on the DESY campus, and we are part of the cluster AIM: Centre
for Ultrafast Imaging within the national Excellence Initiative.

Please send your application documents via e-mail to Prof. Dr. Carmen
Herrmann (carmen.herrmann[at] or Prof. Dr. Jonny
Proppe (j.proppe[at]

The application deadline is January 6, 2023.

Severely disabled persons are preferred in case of equal aptitude. Proof of
disability must be enclosed. Our universities strive to reduce
under-representation in all areas and positions. Therefore, applications
from women are particularly welcome.

Personal data is stored for the purpose of carrying out the application
process. Application costs cannot be reimbursed.
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