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of materials. The position requires extensive knowledge in performing quantum mechanical calculations (e.g., first principles density functional theory (DFT)) to elucidate complex reaction mechanisms occurring
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– Molecular-Scale Modelling This PhD position focuses on molecular-scale computational modelling of polymer-hybrid anion-exchange membranes. The project involves DFT, molecular dynamics, and Monte Carlo
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) with DFT atomistic simulations to investigate the electronic structure and defect states in wide bandgap semiconductor nanomaterials. The goal is to better understand and optimize function
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project will employ calculations based on density functional theory (DFT) and extensions of DFT, such as DFT+U and DFT in combination with dynamical mean-field theory (DMFT). It is embedded in a consortium
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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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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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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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. Interpretation of experimental results and integration with theoretical/DFT insights in collaboration with computational partners. Active participation in synchrotron beamtime experiments (XANES, EXAFS) and post
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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