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

Universiteit van Amsterdam • Amsterdam, North Holland, Netherlands • Posted June 05, 2026

Location Amsterdam, North Holland

Job Type Full-time

Category Computer Occupations

Posted June 05, 2026

 
  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...
            

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