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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. complete a PhD thesis within the official appointment duration of four years; conduct independent research in the Computation...
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PhD Candidate in Neural Network-based Modeling for Molecule and Material Design
Universiteit van Amsterdam • Amsterdam, Netherlands
About the Role
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:
Tasks and responsibilities:
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