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to identify and model the most efficient catalytic sites on NDs using advanced Density Functional Theory (DFT) calculations. The project seeks to revolutionize the design of ND-based catalysts by controlling
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density functional to ab initio methods coupled to effective field theory) and related numerical and formal techniques. We are particularly fond of interdisciplinary connections and emerging technologies
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performing atomistic simulations with Density Functional Theory and Molecular Dynamics. Data analysis and coarse graining in order to provide parametrisations for upper scale models (Kinetic Monte Carlo and
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