Binding of radionuclides and surrogate to 18-crown-6 ether by density functional theory

For this work, we use density functional theory to investigate the interactions of cerium, americium, and curium cations with crown ethers. Our calculations reveal that the modeled structure of cerium integrated within the crown ether is in good agreement with experimental data, with the negative bi...

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Bibliographic Details

Published in:	Microporous and mesoporous materials Vol. 364
Main Authors:	Liu, Yuan, Ta, An T., Park, Kyoung Chul, Hu, Shenyang, Shustova, Natalia B., Phillpot, Simon R.
Format:	Journal Article
Language:	English
Published:	United States Elsevier 02-11-2023
Subjects:	crown ether density functional theory MATERIALS SCIENCE radionuclides
Online Access:	Get full text
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