researcher-expert materials chemistry/physics for quantum mechanical modelling of polymers

About the function

You will conduct research within the QuATOMs group (research group Materials Chemistry - Quantum and Artificial inTelligence design Of Materials), collaborating with consortium partners, write and publish scientific articles, actively participate in international and national conferences and workshops, with the aim of providing the quantum theoretical leg of the DigiLignin project.

You will work in an international environment and extend their expertise in Density Functional Theory modelling and gain insight in Machine Learning through consortium collaborations. Your research concerns the topic Digitization of lignin polyurethane development.

As a Post-doctoral researcher you have a strong background in computational modelling of materials and molecules and quantum chemistry/physics. You are part of a large, interdisciplinary institute with a broad national and international scope. You will also have some limited (supporting) teaching tasks in the Materiomics program.

About us

The UHasselt-IMO-IMOMEC expertise group QuATOMs focusses on the quantum mechanical modelling and characterisation of materials (solids, surfaces & molecules). In the context of creating a sustainable future, the DigiLignin consortium was set up between UHasselt, VITO, and UMaastricht, aimed at creating a digital twin for modelling lignin-based polyurethane design. Lignin is considered a promising renewable aromatic polyol to replace the conventional fossil-derived polyols used in polyurethanes (PUs). Despite the long history of lignin-PU synthesis, several issues prevent the widespread integration of lignin in PU products. As a result, lignin integration in PU remains a time-consuming task based on lengthy trail-and-error approaches. Within the current project, it is our goal to develop structure-property relations from theory rather than extensive experimentation, thus facilitating a speed-up of the design of lignin-PU.
The QuATOMs group is therefore looking for a computational chemist/physicist (m/f/x) with a strong interest in quantum mechanical modelling of materials, an affinity for lignin and polyurethanes, motivated to unravel the fundamental dynamics of these materials, in close collaboration with experimental partners at VITO and computational researchers focussing on machine learning at Maastricht University.

About you

  • You have obtained a doctoral degree in (Bio)Chemistry or Physics (or equivalent)
  • You can present expertise in the following topics: computational modelling, quantum chemistry/physics, materials chemistry/physics.
  • You can present experience using the Gaussian package.
  • Knowledge of polymer chemistry is an added value.
  • Knowledge of one or more of the following programming/scripting languages is an added value: Fortran, python, bash.
  • You have proven expertise in literature reviewing, scientific writing, and presenting research to an expert audience and you are fluent in written and oral communication (in English).
  • You work organised and precise and strive for quality.
  • You take responsibility of the precise and structured performance simulations and code-development, data processing and management.
  • You can work autonomously as well as in a team.

Our offer

You will be appointed and paid as researcher-expert.
You will be appointed full-time for 1 year. A part-time appointment (min. 50%) for a longer period is also possible, within the duration of the project and the financial resources provided for this project task.

Apply for this position

The selection procedure consists of a preselection based on application file and an interview.

Apply now
Apply up to 31.03.2023

Question about this vacancy?

For substantive questions, send an e-mail to For questions about the selection procedure, please email

Prof. dr. dr. Danny VANPOUCKE

Tenure Track Assistant Professor