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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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local structure and composition to catalytic behavior. By bridging atomistic theory and machine learning, the work will help explain activity trends and guide the rational design of alloy catalysts