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selectivity and permeability and ultrahigh water permeability combined with high salt rejection. The objective of this work is to construct atomistic models of MOFs/Polymers and Artificial Water-Channel
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molecular dynamics simulations across multiple resolutions, most likely from the atomistic to the coarse grained level, using a variety of force fields and computational methods. Run large-scale simulations
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for candidates with interests in multiscale simulations of complex physical phenomena, from the atomistic/electronic scale to mesocopics and beyond. Of particular interest is the development and application
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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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atomistic simulations to overcome the limitations of traditional molecular dynamics approaches, which struggle to capture the experimentally relevant size (20–100 nm) and molecular complexity of LNPs. ML
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samples for the study. Further development will be granted by the dialog with advanced atomistic simulations (ab initio and tight-binding) carried out in the laboratory and the lively context offered by
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deformation behaviors. This will be supported by numerical simulations developed by the LEM where nanoindentation simulations at the atomic scale will be performed by Molecular Dynamic (MD) as well as finite
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composition and atomistic modeling of materials. The main activities will include: - formulating new descriptors of critical temperature (Tc) incorporating electronic fluctuation effects, evaluated by
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collaboration with leading experts in chemical synthesis, advanced characterization, and atomistic simulations. Located in the Zurich Area, Empa offers outstanding infrastructure, a broad interdisciplinary
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problems. Its members are active in the fields of docking, atomistic and coarse-grained simulations tackling problems such as protein/protein and protein/DNA interactions, dynamics and function