PhD position (m/f/d) in computational chemistry and machine learning

at Heidelberg Institute for Theoretical Studies and Heidelberg University
Published February 3, 2023
Location Heidelberg, Germany
Category Machine Learning  
Job Type Scholarship  


The Computational Carbon Chemistry (CCC) group at the Heidelberg Institute for Theoretical Studies (HITS gGmbH) is looking to fill a

PhD position (m/f/d) in computational chemistry and machine learning

to work on the ERC Starting Grant “PATTERNCHEM: Shape and Topology as Descriptors of Chemical and Physical Properties in Functional Organic Materials”.

Your role

Your interdisciplinary research project will involve developing and implementing novel machine learning representations and fingerprints of shapes and topologies for diverse functional organic materials, including graphene derivatives, covalent organic frameworks, and hyperbranched polymers. You will also use high-level quantum-chemical simulations to design custom descriptors of the non-covalent interactions between materials and small molecules. The ultimate goal of PATTERNCHEM is to build an all-encompassing, adaptable framework for modelling interactions of multifaceted functional organic materials with their molecular targets, filling the missing links with newly devised structural fingerprints and energetic descriptors.

What qualifies you for this job

​Successful candidates should have a Master’s degree (or be close to completion) in chemistry, physics, materials science, or a related discipline, and, preferably, an experience in theoretical chemistry, numerical simulations, data science, and coding.

The environment of this job

You will work in a dynamic research group, led by Dr. Ganna (Anya) Gryn’ova. You will be based at the Heidelberg Institute for Theoretical Studies, where you will find first-class research environment and outstanding computational infrastructure in a beautiful green setting on the banks of the Neckar River.

We offer

  • An international and thriving work environment.
  • Extensive social benefits, such as:
    • Subsidized cafeteria meals
    • Job ticket
    • Allowance for further training and career development
    • Company pension plan and additional health care benefits
    • 30 days of paid vacation
    • Family-friendly working environment

Learn more about Working at HITS.

For any additional information regarding the position please contact Dr. Ganna (Anya) Gryn’ova.

Closing date for this position is 1st of March 2023. The starting date is negotiable.

To apply, please submit the following documents

  • Cover letter indicating earliest starting date
  • Curriculum vitae including a publications list
  • Relevant Certificates/Diplomas
  • Contact details of two referees

HITS gGmbH stands for equal opportunities and we strongly believe that our research benefits from inclusive and diverse teams.