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Field
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: Conducting experimental studies on radionuclide sorption onto cement phases Performing spectroscopic studies with XPS to determine metal oxidation states Participating in DFT calculations on metal sorption
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. Preferred qualifications PhD or equivalent in Nuclear Engineering, Physics, Chemistry, Materials Science or related disciplines Demonstrated proficiency with computational modeling, e.g., DFT simulations
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properties of Li-rich three-dimensional materials for lithium battery cathodes using density functional theory (DFT), molecular dynamics, cluster expansion, machine learning computational techniques. This work
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anharmonic DFT calculations of PAHs available in the team You will implement neural networks based on PAH molecular structure to predict their anharmonic spectrum You will test the accuracy of topological
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formation of polyhalogens. The applied methods will include first principles methods like DFT, both for finite and periodic systems, ab initio molecular dynamics simulations and calculations of various
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anharmonic DFT calculations of PAHs available in the team You will implement neural networks based on PAH molecular structure to predict their anharmonic spectrum You will test the accuracy of topological
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the development of hierarchical computational materials discovery schemes combining random structure searching, machine learning, atomistic, and density functional theory (DFT) calculations to accurately and
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density functional theory (DFT) Evidence of independent funding Downloading a copy of our Job Description Full details of the role and the skills, knowledge and experience required can be found in the Job
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of enantiomeric excess. Experience in using/applying density functional theory (DFT) Evidence of independent funding Downloading a copy of our Job Description Full details of the role and the skills, knowledge and
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yield optimization. Exposure to quantum chemistry (DFT) and molecular simulations is a plus. Experience with cloud computing and/or high-performance computing (HPC) resources. Application Process