University of Luxembourg

MSCA PhD fellow in Developing Efficient Methods for an Accurate Energy Ranking of Molecular Crystals

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This position is part of the Marie Skłodowska-Curie Actions Doctoral Network (MSCA DN) PHYMOL (

Physics, Accuracy and Machine Learning: Towards the next generation of Molecular Potentials.

11 PhD positions are available in the Marie Sklodowska-Curie Doctoral Network

PHYMOL brings together leading experts in the fields of molecular simulations, quantum chemistry, crystal structure prediction, intermolecular modelling, spectroscopy, machine-learning, and nano-clusters, from 12 academic institutes & laboratories, and 4 industrial entities, in an ambitious programme of research and training to develop a new generation of researchers in the field of molecular modelling.

Available projects

  1. DC1: Towards the accurate description of the induction energy in SAPT
  2. DC2: Intermolecular interactions in excited states: the CO–CO* and other excimers
  3. DC3: Collision-induced absorption and high-resolution spectra calculated from ab initio potentials
  4. DC4: Reparametrisation of semiempirical models
  5. DC5: Development of intermolecular force-fields with many-body dispersion interactions
  6. DC6: Consistent treatment of polarization and charge-delocalization in many-body systems
  7. DC7: How intermolecular interactions shape polymorphic energy landscapes
  8. DC8: State-of-the art modelling of new quantum materials: surface-supported metal atomic quantum clusters
  9. DC9: Implicit machine-learning solvent models for confined spaces.
  10. DC10: Adapting state-of-the-art modelling of new quantum materials to industry-standard open-source big data analysis tools.
  11. DC11: Density-mapped FFs: Rapid prototyping of force-fields based on physical and ML mappings onto the electronic density

For project details and also details of the recruitment process go to the PHYMOL webpage ( Projects are either 36 or 48 months in duration.


  • Cutting-edge science in an international collaboration in the UK/EU/US.
  • Generous remittance: 1) Living allowance of €3,400 (country correction coefficient applies), 2) Mobility allowance of €600, 3) Family allowance (€660), if applicable. Employer costs and other deductions depend on the recruiting organisation.

Requirements & Eligibility

  • International applicants with a strong interest in the scientific goals of PHYMOL.
  • Applicants should hold a MSc or equivalent degree in the field of physics, chemistry, or chemical engineering.
  • Experience & keen interest in programming (Python/C++/Fortran) is essential.
  • MSCA Mobility Rule: Researchers must not have resided or carried out their main activity (work, studies, etc.) in the country of the host organisation for more than 12 months in the 3 years immediately before the recruitment date. Exceptions apply. This rule may mean that you cannot apply for some projects.
  • Further eligibility requirements and the selection process are described on our recruitment page.

How to apply?

  • The application process is described on our Recruitment page (
  • We are accepting pre-applications immediately.
  • Initial application deadline: 03.2023
  • Candidates will be enrolled between 03.2023 to 01.09.2023


In case of any inquiries about open positions and recruitment, please contact us via this email: Further information about PHYMOL, our scientific goals, and all participants can be found on our website:

Co-ordinator: Prof Piotr Żuchowski (

Project Manager: Ms Agata Wiśniewska (

Funded by the EU and UKRI.


MSCA PhD fellow in Developing Efficient Methods for an Accurate Energy Ranking of Molecular Crystals
2, avenue de I'Universite Beles, Luxemburg
2023-03-31 23:59:59
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