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...