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contacts; Connect sub-micron, atomistic properties of the interface to macroscopic network scales, predict thermal conductivity, and develop practical strategies to drastically increase thermal conductivity;
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atomistic simulations, however these suffer from inconsistent accuracy, particularly for fluoride-containing salts and complex mixtures. On the other hand, ab-initio simulations which explicitly handle
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specifically and contributing to related open-source codebases 2. Constructing and disseminating CRN datasets from the prior literature and from atomistic simulations to be used in training, testing, and
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based on fuel cells and ion batteries, the membrane is an essential component that directly determines device efficiency. While the particle flow through separation columns is directional at the atomistic
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identify the fundamental structures and mechanisms occurring in these materials and their synthesis over all relevant length scales (e.g. cutting-edge ab initio methods, atomistic simulation methods, multi
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methodologies to solve biologically relevant problems. Its members are active in the fields of docking, atomistic and coarse-grained simulations tackling problems such as protein/protein and protein/DNA
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substrate, offers a tantalising prospect as a model system: it is an inherently defective system (like almost all real catalysts) that can be anchored to supports amenable to fundamental atomistic studies
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-bayreuth.de Dr. Gerd Steinle-Neumann . Atomistic simulations on physical properties of planetary materials with the goal of improving our understanding of the state and evolution of planetary interiors. Email
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synthesis over all relevant length scales (e.g. cutting-edge ab initio methods, atomistic simulation methods, multi-scale modelling, machine learning) • High resolution analysis, monitoring of chemistry
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suited to electronic structure and electron spectroscopies of large systems at the atomistic level, such as DFT and TDDFT. Scientific: i) to develop a new computational method to describe spectroscopy