PhD Researcher in Computational Catalyst Design

3 weken geleden


Amsterdam, Noord-Holland, Nederland Universiteit van Amsterdam Voltijd

Project Overview

This project focuses on the development and application of a state-of-the-art computational framework for studying electro-catalytic reactions and designing improved catalyst materials.

You will:

  • Develop a protocol for setting up, training, and applying neural network potential based molecular dynamics simulations for catalyst screening.
  • Develop and apply machine learning techniques, e.g. based on "Collective Variable Free Sampling of Molecular Transition Paths", to obtain reaction free landscapes.
  • Improve the integrated models for investigation of electron and proton transfer reactions at catalyst materials.
  • Propose new catalyst materials, working conditions, and experiments to our collaborators.

Key Responsibilities

  • Conduct independent research in the Computational Chemistry group.
  • Be an active member of the research group and take responsibility for shared tasks.
  • Collaborate with colleagues in the Computational Chemistry group at UvA, the AI4Science Laboratory at IvI, and in experimental groups at UvA.
  • Take a leading role in writing manuscripts and publish and present your work in peer-reviewed international journals, books, and conferences.
  • Participate in the Faculty of Science PhD training program.
  • Contribute to the supervision of BSc/MSc student projects.
  • Contribute to the teaching activities of the department.

Your Profile

We are looking for a creative, curious, and driven researcher with a Master's degree in science, preferably in chemistry, chemical engineering, physics, engineering physics, materials science, computational science, or artificial intelligence with a specialization in natural science.

You have experience with molecular simulation and machine learning, and possess good programming skills, excellent communication skills in oral and written English, strong initiative, and good time management skills.

You are interested in collaborating with students, PhDs, and postdoctoral researchers in related projects and research groups within and outside the Netherlands.



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