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, electronic properties, and spectroscopic response. A major component of the project will focus on coupling DFT calculations with machine learning models to accelerate spectral prediction, identify robust
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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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support for our students and staff. The purpose of this role is: The Design, Fabrication and Testing Platform (DFT) builds upon the innovative, creative, practical and research capabilities of our
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metal dichaocogenides (TMDs) model the phononic bands of the host material with e.g. density functional theory (DFT) calculate the effect of a strain field on the electronic bands and the phonon modes
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, combining theoretical (DFT modeling) and experimental approaches. - Study of reaction mechanisms: Identify key intermediates and reaction pathways that promote the formation of C–C bonds, using in situ
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of oxygenates from CO and/or CO2, and mechanistic studies including operando spectroscopy and possibly numerical simulations (microkinetics, DFT). The objective is to discover new eco-efficient catalytic phases
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in structure characterization of homogeneous and heterogeneous catalysts using nuclear magnetic resonance (NMR) spectroscopy and density functional theory (DFT) to deduce structure-property
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combine density functional theory (DFT), molecular simulations, and machine-learning force field (ML-FF) development to uncover the factors controlling NHC–surface interactions and to model realistic
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computational condensed matter physics. We seek a motivated researcher with expertise in density functional theory (DFT) to study emergent phenomena in quantum materials. Research Areas - Correlated electronic
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organic radicals as novel charge transfer systems for use in fuel cells, electrolysers and batteries. Knowledge of computational modelling of materials/molecules using density functional theory (DFT) based