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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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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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chemistry, electronic structure (static and dynamic aspects), wave function methods (Coupled Cluster, multi-configurational methods, DMRG), Quantum Monte Carlo, DFT-type methods, Green's function methods
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, or chemical physics. Candidates with expertise in density functional theory (DFT) or theoretical spectroscopy are particularly encouraged to apply. 4 selected references: A. Sasukimar et al
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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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hydrogen generation, using density functional theory (DFT) and its time-dependent extension (TDDFT). 2. In silico design and characterization of new photosensitizers for green hydrogen generation, using
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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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computational, theoretical, or physical chemistry, or chemical physics. Candidates with expertise in density functional theory (DFT) or theoretical spectroscopy are particularly encouraged to apply. 4 selected
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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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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