PhD opportunities in Molecular Modelling

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Institute: PHYMOL (Physics, Accuracy and Machine Learning: Towards the next generation of Molecular Potentials) ( / Marie Sklodowska-Curie Doctoral Network

Closing date: 1 March 2023

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: 01.03.2023
  • Candidates will be enrolled between 15.03.2023 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 (