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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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knowledge of electronic structure theory and a strong foundational understanding of solid-state physics. Experience with Density Functional Theory (DFT) and a high interest in an academic career. Strong
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-ray beamline instrumentation. Experience in simulating X-ray absorption spectra (e.g., Finite Difference Method Near Edge Structure - FDMNES) Experience with density functional theory (DFT) calculations
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approaches based on density functional theory (DFT) have been introduced in recent years. A new research theme, "organometallic structures (MOFs)," has been introduced more recently, proposing the use
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of HPC Scientific Domain Expertise: While the position is open to various backgrounds, proven expertise in molecular simulation and density functional theory (DFT) is a significant asset to support ongoing
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of attoseconds to femtoseconds. The project will involve working with first principles time dependent density function theory (TD-DFT, as implemented in the Elk code) [1-3]. A background including experience in