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Field
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will be put on the effect of structural defects on the electronic properties of the investigated heterojunctions. While we will mainly use density functional theory (DFT) to achieve these goals, we will
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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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density-functional-theory (DFT) accurate large scale atomistic simulations of defects including dislocations, grain boundaries and precipitates, as well as phase diagrams exploration. A key challenge faced
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sensing, to improve worker/operator safety. This project will focus on using density functional theory calculations and ab initio molecular dynamics simulations. The project is a collaboration with Dr
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functional theory and ab-initio molecular dynamics simulations) with artificial intelligence techniques to parameterize machine learning force fields and kinetic Monte Carlo methods to model the molten salt
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density within these films, together with a non-uniform distribution of counterions and specific ion effects but there is no direct evidence supporting this theory. The task of this job is to investigate
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liquid environment. 1) Molecular Modeling - Study of interactions between MnO₂ and ionic liquids using Density Functional Theory (DFT) and Reactive Molecular Dynamics (ReaxFF). - Analysis of oxidation
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on the electronic properties of the investigated heterojunctions. While we will mainly use density functional theory (DFT) to achieve these goals, we will also exploit machine-learning techniques to train more
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group’s previous work, the student will conduct pioneering research in spintronic sensors, ranging from fundamental simulations of material properties using density functional theory to the characterization
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(density functional theory and ab-initio molecular dynamics simulations) with artificial intelligence techniques to parameterize machine learning force fields and kinetic Monte Carlo methods to model