PhD Candidate in Neural Network-based Modeling for Molecule and Material Design

Universiteit van Amsterdam

Full-time Computer Occupations
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Location
Amsterdam, North Holland, Netherlands
Posted
June 03, 2026

Job Description

What are you going to do

?

This project focuses on developing and applying 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.

    • Tasks and responsibilities: 

  • complete a PhD thesis within the official appointment duration of four years;
  • conduct independent research in the Computation...

    • Job Details

    • Job Type
      Full-time
    • Category
      Computer Occupations
    • Date Posted
      June 03, 2026
    • Application Deadline
      July 13, 2026