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for the new green steels compositions, including impurities and tramp elements. These models should enable density-functional-theory (DFT) accurate large scale atomistic simulations of defects including
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into hydrogen and nitrogen under practical onboard conditions. Successful candidate will develop and apply computational methods, such as density functional theory based atomistic modelling and machine learning
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challenging, and new theoretical methods and algorithms are required. The research project aims at deriving priors for Bayesian methods from atomistic simulations and machine learning. It also offers
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combining: Molecular synthesis Electrical contacting of nanoscale electronics Modelling of properties on an atomistic level The IHRS NanoNet offers an international scientific environment and an excellent