Postdoc (m/f/d) Computational Chemist MOST at HIPOLE Jena

Helmholtz-Zentrum Berlin für Materialien und Energie GmbH (HZB); Berlin; On-site; EUR 60,000 - 80,000; Full time

Benefits offered by this job

International environment

Flexible working time

30 days leave

Pension scheme (VBL)

TVöD-Bund pay

Job summary

Helmholtz-Zentrum Berlin has an opening for a Computational Chemist / Postdoc (m/f/d) focused on MOST (Molecular Solar Thermal Storage) at the HIPOLE Jena location. The researcher will screen MOST systems, develop design concepts, and study intermolecular interactions using DFT, semi-empirical, and wavefunction methods, with strong emphasis on publishing results in English.

The postdoc will collaborate with theoretical and experimental groups in Giessen, Erlangen, Tübingen, Frankfurt, and

Qualifications

• PhD in theoretical chemistry or related field and strong background in materials modeling.
• Solid publication record and ability to present scientific content in English.
• Experience with Linux systems and high-performance computing.
• Experience with machine learning is desirable.

Responsibilities

• Screen MOST systems with quantum chemical methods and ML tools.
• Develop design concepts to optimize MOST systems.
• Investigate influence of intermolecular interactions on MOST properties.
• Document, evaluate, and publish results.
• Collaborate with experimental and theoretical groups across multiple locations.
• Supervise Bachelor/Master students and doctoral candidates.
• Prepare summaries and presentations in English.

Skills

Linux systems

High-performance computing

Machine learning (desirable)

English writing

Publication track record

Education

PhD in Theoretical/Quantum Chemistry or Materials Modeling

Degree in Chemistry or Materials Science

Tools

Density Functional Theory (DFT)

Semi-empirical methods

Wavefunction-based methods

Job description

Postdoc (m/f/d) Computational Chemist MOST at HIPOLE Jena

Reference no.: HI 2026/1

Achieving climate-neutrality within the next 20 years necessitates an innovation boost for the development of highly efficient, scalable, low-cost, and sustainably produced energy technologies. Polymer materials play a central role in this process. Energy storage and conversion materials, particularly sustainable batteries, play a central role in this context.

We are looking for a Computational Chemist / Postdoc (m/f/d) for our location in Jena. The postdoctoral position offers a unique opportunity to tackle critical challenges by conducting cutting-edge research in the field of theoretical chemistry. The focus is on optimizing molecular solar thermal storage systems (MOST) in close collaboration with various theoretical and experimental partners.

For more information on our research, please visit our Homepage - HIPOLE Jena .

• Screening of molecular solar thermal storage (MOST) systems, such as 2-thiophenylazobenzene derivatives, using quantum chemical methods and machine learning tools
• Development of design concepts for optimizing MOST systems
• Investigation of the influence of intermolecular interactions on the properties of MOST systems
• Methods: Density Functional Theory (DFT), semi-empirical methods, wavefunction-based methods, and machine learning are applied
• The results should be documented, evaluated, and then published.
• Close collaboration with experimental and theoretical research groups in Gießen, Erlangen, Tübingen, Frankfurt, and Heidelberg
• Supervision of Bachelor's/Master's students and doctoral candidates
• Summary, presentation and publication of the results in English

Your Profile

• Completed academic degree in Chemistry or Materials Science
• PhD (or near completion) in Theoretical Chemistry / Quantum Chemistry or Materials Modeling
• Extensive knowledge in the fields of Theoretical Chemistry / Quantum Chemistry and Materials Modeling
• Experience with Linux systems and high-performance computing
• Experience in machine learning is desirable
• Very good written and spoken English skills
• Very good publication record
• Experience in presenting scientific content in English

• Completed academic degree in Chemistry or Materials Science
• PhD (or near completion) in Theoretical Chemistry / Quantum Chemistry or Materials Modeling
• Extensive knowledge in the fields of Theoretical Chemistry / Quantum Chemistry and Materials Modeling
• Experience with Linux systems and high-performance computing
• Experience in machine learning is desirable
• Very good written and spoken English skills
• Very good publication record
• Experience in presenting scientific content in English

Your Benefits at HZB

• International/diversity-sensitive working environment at a Helmholtz Institutein the science city of Jena
• Opportunity to contribute to the development of novel materials and technological solutions for a climate-neutral future together with top international researchers
• Career-enhancing networking opportunities and individual support and assistance programmes
• Good work-life balance through counselling services on family and career and flexible working time models: Flexitime, part-time, hybrid working
• 30 days paid leave
• Health management, company pension scheme (VBL), subsidy for the Deutschlandticket/Jobticket
• Payment in accordance with the collective agreement for the public sector (TVöD-Bund)

The salary is based on the Collective Agreement for the German Public Service (TVöD-Bund).

We very much want our workplace to be diverse, and welcome applications from people withdifferent backgrounds. It is our mission to promote equal opportunities and to improve women’s representation in the workforce.We are therefore very interested in receiving applications from women.Where the qualifications are met, we will give preference to people with disabilities.

At the newly founded Helmholtz Institute for Polymers in Energy Applications Jena (HIPOLE) in Jena HZB and Friedrich Schiller University Jena (FSU Jena)/Center for Energy and Environmental Chemistry Jena (CEEC Jena)join forces in the field of energy storage and conversion.Join us and help us achieve our goal!Find out more on our website or the website of the HZB .

Climate change poses serious challenges to the whole world.At Helmholtz-Zentrum Berlin (HZB), we are researching materials for a climate-neutral future.1,400 employees from all over the world work together to achieve this goal at the site in Berlin.