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wide range of scientific skills, with each supervisor covering a specific area of expertise (DFT and Thermodynamics, Kinetics, Molecular Dynamics and ML potentials). The candiadte will contribute to a
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to either first-principles calculations or AI supported database management of high-throughput type calculations/simulations. Basic knowledge of density functional theory (DFT) is beneficial. Strong
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derived from paramagnetic ions, as well as the modelling of molecular diffusion processes through membranes, by means of molecular dynamics studies. Different parameters that will affect the relaxivity
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