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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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                experimental approaches, with theoretical activities focusing on: Quantum mechanical calculations using density functional theory. Mean-field modeling and Monte Carlo simulations for reaction kinetics 
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                focusing on: Quantum mechanical calculations using density functional theory. Mean-field modeling and Monte Carlo simulations for reaction kinetics. Theoretical spectroscopy By combining quantum mechanical 
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