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Computational Screening of Single-Atom Anchored All-Boron Cage (B28) for Hydrogen Evolution Reaction
Iodine capture of two-dimensional layered uranyl-organic framework: A combined DFT and AIMD study
Iodine capture of two-dimensional layered uranyl-organic framework: A combined DFT and AIMD study To develop nuclear energy sustainably, it is important to effectively capture radioiodine in nuclear waste. In this study, we used density functional theory (DFT) and ab initio molecular dynamics (AIMD) calculations to investigate how well the uranyl-organic framework (UOF) can capture radioiodine.
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