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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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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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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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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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Postdoctoral Research Associate- AI/ML Accelerated Theory Modeling & Simulation for Microelectronics
and 2D memristive materials). As a Postdoctoral Research Associate, you will contribute to research in these areas, bridging state-of-the-art atomistic and mesoscopic simulation methods as indicated
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-principles and atomistic simulations with machine-learned interatomic potentials to: Model reaction pathways on metal-oxide surface, including adsorption, reactions and diffusion steps. Construct atomistic
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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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broad experience in the development of electronic structure methods and their application in order to perform atomistic simulations of molecules and materials. These include (but are not restricted
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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