PhD student position in the MSCA-DN "PhotoBrane" - focusing on the computational design and qua[...]

European Commission; Deutschland; Vor Ort; EUR 40.000 - 55.000; Vollzeit

Zusammenfassung

A leading organization is offering a Doctoral Researcher position in computational chemistry under the Horizon Europe program. Starting on August 1, 2025, this role focuses on developing innovative photo-tunable membranes. Candidates must have a master's degree in chemistry or physics and coding experience on Linux systems.

Leistungen

Interdisciplinary team environment

Access to cutting-edge GPU-based compute cluster

Secondment to Stanford University

Qualifikationen

• Solid experience in coding on Linux systems and routine command line use.
• Understanding of chemical motifs and implications for molecular behavior.
• Very good English level required.

Aufgaben

• Planning and executing quantum chemical calculations.
• Developing custom scripts for workflow automation.
• Applying a wide range of computational chemistry software.

Kenntnisse

Coding on Linux systems

Understanding of chemically relevant structural motifs

Good level of English (oral and written)

Ausbildung

Master Degree in Chemistry or Physics

Jobbeschreibung

Organisation/Company SciClus Research Field Chemistry » Computational chemistry Researcher Profile First Stage Researcher (R1) Positions PhD Positions Country Germany Application Deadline 31 Jul 2025 - 23:59 (Europe/Berlin) Type of Contract Temporary Job Status Full-time Hours Per Week 40 Offer Starting Date 1 Aug 2025 Is the job funded through the EU Research Framework Programme? Horizon Europe - MSCA Marie Curie Grant Agreement Number 101168776 Is the Job related to staff position within a Research Infrastructure? No

Offer Description

One Doctoral Researcher position is available starting from 1st August 2025 for 36 months. The work will be carried out within the framework of the Horizon Europe Marie Skłodowska-Curie Doctoral Training Network PhotoBrane ("Photo-tuning membranes for molecular separation"). PhotoBrane is at the forefront of innovation, developing next-generation photo-tunable and photo-regenerable membranes. These groundbreaking membranes potentially transform industries such as energy conversion, biomedical applications, water purification, and environmental protection by enhancing selectivity, permeability, and operational longevity.

In the doctoral project “From molecules to layers: Prediction of structures and photonic properties” , classical computational chemistry tools such as OpenBabel, VMD, QuantumEspresso, LAMMPS, GPAW, GAMESS, and openCOSMO-RS will be integrated into efficient workflows on Linux-based compute clusters. This will require the independent development of Bash and Python scripts. These workflows will enable the systematic construction of aggregate structures from different molecular conformers, representing membranes as periodic unit cells. Where necessary, coarse-graining techniques will be employed to reduce computational complexity. The optoelectronic interactions within these membranes will be modeled using excitonic frameworks. The project aims to identify the structural motifs that are most suitable for forming two-dimensional molecular layers at the water–air interface and to evaluate which computational tools best predict this behavior. Comparison between theory and experiment will be primarily based on spectroscopic data. Secondments to European partner institutions and to our partners at Stanford University, USA, are mandatory.

We are looking for a highly motivated candidate with a master's degree in chemistry or physics. Experience working with Linux-based systems and routine use of command line prompts is desired. Additionally, basic knowledge of quantum chemistry and related software is required. The candidate will join a truly interdisciplinary and international group working on the automation of quantum chemical workflows. A very good level of English (oral and written) is required. Please note that, at the time of recruitment, candidates cannot have resided or carried out their main activity (e.g., work or study) in Germany for more than 12 months within the last three years. Women are especially encouraged to apply. Applications should include a cover letter with a statement of interest, a curriculum vitae, a list of publications, and the contact information of two references.

Where to apply

E-mail [e-mail]

Requirements

Research Field Chemistry » Computational chemistry Education Level Master Degree or equivalent

Skills/Qualifications

• Solid experience in coding on Linux systems and routine use of the command line
• Good understanding of chemically relevant structural motifs and their implications for molecular behavior
• Very good level of English (oral and written)

Specific Requirements

Your field of activity includes :

• Planning, execution, and evaluation of quantum chemical calculations on molecules, with a focus on structure optimization and property prediction (e.g., amphiphilicity, IR and Raman spectra, UV-vis absorption and emission spectra) based on literature benchmarks
• Application of a broad range of computational chemistry software packages
• Development of custom scripts for workflow automation, data analysis, and visualization

Languages ENGLISH Level Excellent

Research Field Chemistry » Computational chemistry Years of Research Experience 1 - 4

Additional Information

• An open welcoming cultureand an inclusive and interdisciplinary working environment: You will be part of an interdisciplinary team consisting of mostly chemists and physicists that closely collaborates with the Leibnitz-Institute of Photonic Technology, which is a renowned institute with more than 300 employes and part of the Leibnitz association. You will be enrolled in the PhD program of the Friedrich-Schiller University Jena.
• World-class equipment: In addition to access to our company-owned GPU-based compute cluster in Jena, a secondment to the group of Prof. T. Martínez at Stanford University is planned. His group is developing the first and most powerful quantum chemistry program designed to run on graphic cards and leverage their massive parallelization capabilities.

Eligibility criteria

Candidates can be of any nationality, but they must not have resided or carried out their main activity (work, studies, etc.) in the country of the recruiting beneficiary for more than 12 months in the 3 years immediately before the recruitment date. They must also be in the first four years (full-time equivalent research experience) of their research careers and have not been awarded a doctoral degree.