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Date: Tue Jan 31 13:13:05 2023
Subject: 23.01.31 PhD position (m/f/d) in computational chemistry and machine learning, Heidelberg, Germany

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

The Heidelberg Institute for Theoretical Studies (HITS) was established in 2010 by physicist and SAP co-founder Klaus Tschira (1940-2015) and the Klaus Tschira Foundation as a private, non-profit research institute. HITS conducts basic research in the natural, mathematical, and computer sciences. Major research directions at HITS include complex simulations across scales, data science and analysis, and enabling software and tools. Application areas range from molecules to stars, and from words to weather. An essential characteristic of the Institute is interdisciplinarity, implemented in numerous cross-group and cross-disciplinary projects. The base funding of HITS is provided by the Klaus Tschira Foundation.

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 Masters 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) Grynova. 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 und 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) Grynova (

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

Apply on line at by submitting 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.

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Modified: Wed Feb 1 17:46:59 2023 GMT
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