PhD position in computer-aided catalyst design

Updated: about 7 hours ago
Job Type: Permanent

100%, Zurich, fixed-term

The Digital Chemistry Laboratory is led by Prof. Dr. Kjell Jorner at the Institute of Chemical and Bioengineering, within the Department of Chemistry and Applied Biosciences at ETH Zurich. Our mission is to accelerate chemical discovery using digital tools. We predict chemical reactivity and molecular properties using the tools of machine learning, computational chemistry, and cheminformatics. Our ultimate goal is the computer-aided design of molecules and especially catalysts.

Project background

Catalysts are needed to produce the large amounts and types of chemicals that we use in modern life. Development of new catalysts and improvement of existing ones enable us to, for example, synthesize new types of medicines or increase the efficiency of industrial processes. New catalyst will also be needed for the transition to chemical production from sustainable feedstocks and chemical recycling. Computer-aided catalyst design aims to accelerate the currently slow process of catalyst development. This project focuses on development of new methods for computer-aided molecular design using a combination of quantum-chemical simulations and machine learning. Initially, focus will be on catalysis for generation of small organic molecules by simple catalysts such as Lewis acids, and the scope will later be widened to more complicated systems. The project is highly interdisciplinary and will be carried out in collaboration with groups in theoretical chemistry, computer science and applied mathematics.

Job description

As a PhD student in our growing team, you will perform quantum-chemical simulations using the Chemoton autonomous reaction simulation software to generate large datasets for catalyzed chemical reactions. Building on the generated data, you will work with our collaborators in computer science and applied mathematics to develop state-of-the art generative machine learning models to design improved catalysts for these reactions.


We are looking for a committed and motivated candidate that is excited to push the boundaries of research in computer-aided catalyst design. 

Essential experience, skills, and characteristics:

  • A Master’s degree in chemistry, chemical engineering, computational science, physics, or related fields, or expectation of obtaining such a degree before September 2024.
  • English proficiency.
  • Self-motivation, ability to work independently and solution-oriented mentality.
  • Interdisciplinary and collaborative mindset and desire to work with people from different disciplines and backgrounds .
  • Programming experience using languages such as Julia, Python, R, etc.

Desirable criteria:

  • Experience of quantum-chemical simulations from research projects or thesis
  • Experience of applying machine learning from research projects or thesis
  • Familiarity with reactions mechanisms and their description through transition state theory



We offer

You will join a new, dynamic, and growing research group in the emerging field of Digital Chemistry in the highly motivating environment of ETH Zurich. We foster a modern and supportive group culture and value diversity, independence, and initiative. The position is embedded in an exciting and interdisciplinary research environment with connections to the ETH AI Center and the National Competence Center for Research, NCCR Catalysis , connecting the chemical sciences, digitalization, and sustainability. ETH also hosts the SwissCat+, a data-​driven technology platform with high-​throughput experimentation for catalysis.

A competitive salary is paid according to Rate 2 of the Doctoral student salary ladder .

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Curious? So are we.

We look forward to receiving your online application until June 15, including:

  • Cover letter
  • Curriculum vitae
  • Copies of BSc and MSc educational records

Please note that we exclusively accept applications submitted through our online application portal. Applications via email or postal services will not be considered. We will continuously evaluate applications as they come in.

Further information about the group can be found on our website  and you can follow us on X/Twitter at @DCL_ETHZ . Questions regarding the position should be directed to Prof. Dr. Kjell Jorner by email at [email protected]  (no applications).

About ETH Zürich

ETH Zurich is one of the world’s leading universities specialising in science and technology. We are renowned for our excellent education, cutting-edge fundamental research and direct transfer of new knowledge into society. Over 30,000 people from more than 120 countries find our university to be a place that promotes independent thinking and an environment that inspires excellence. Located in the heart of Europe, yet forging connections all over the world, we work together to develop solutions for the global challenges of today and tomorrow.

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