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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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addressable spin qubits in molecules as a powerful platform for combining optical/microwave spin manipulation with the atomistic control afforded by chemistry [e.g., Science, 370, 1309 (2020); Phys. Rev. X 12
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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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: Atomistic & Molecular Modelling for Catalysis Group Where to apply Website https://cicenergigune.com/en/employment-opportunities/111296823 Requirements Research FieldChemistryEducation LevelPhD or equivalent
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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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, are needed. Specific expertise can focus on modelling of e.g., polymer, biomolecular systems, or colloidal systems. We work at both atomistic and coarse-grained modelling levels and appreciate multiscale
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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