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of radionuclides on clay mineral surfaces using DFT Kinetic Monte Carlo simulations with activation energy barriers as input to simulate large-scale interactions of nuclides with surfaces Preparation and
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Minimum Qualifications: Ph.D. in Materials Science, Physics, Chemistry, Mechanical Engineering, or related fields Preferred Qualifications: Strong expertise in atomic-scale simulations (e.g., MD, DFT, ML-FF
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NIST only participates in the February and August reviews. First principles calculations, usually based on density functional theory (DFT), are a crucial aspect of modern materials physics research
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methods to simulate between functional chemically active surfaces and molecules/liquids. Central methodologies include: static DFT calculations; TBMD and AIMD; classical atomistic and coarse-grained
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Materials, Bioinspired Materials and Sustainable Materials. For more details, please view https://www.ntu.edu.sg/mse/research . We are looking for a Postdoctoral Fellow to contribute to building computational
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using machine learning and state-of-the-art DFT and DFPT code-packages. The project will be performed in close collaboration with various research groups in the UK and USA. Research and performing
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validate the predictions of the ML models by means of atomistic modeling, in particular density functional theory (DFT) calculations, obtaining simulated electronic and emission spectra for the CDs. Finally
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techniques, including (TD)DFT and post-DFT analyses, alongside spin dynamics simulations. The primary goal is to investigate how collective excitations and topological effects influence quantum transport and
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Sequestration by demonstrating at least some of the following competencies. Experimental development, testing, and demonstration of novel CCUS technologies Process simulation, cost, life cycle, and social
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. At the same time, you will develop computational tools (effective-model simulations and/or first-principles modelling), analyse theoretical and experimental data, and interpret the behaviour of the engineered