DFT Prediction of Radiolytic Stability of Conformationally Flexible Ligands

DFT Prediction of Radiolytic Stability of Conformationally Flexible Ligands

Radiolytic stability is one of the main requirements of the ligands for the reprocessing of spent nuclear fuel. The prediction of radiation stability based only on the 2D molecular structural formula allows us to accelerate and simplify the development of new ligands. Here, we used quantum chemistry...

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Bibliographic Details
Main Authors: Anastasiia Smirnova, Maksim Yablonskiy, Vladimir Petrov, Artem Mitrofanov
Format: Article
Language:English
Published: MDPI AG 2022-12-01
Series:Energies
Subjects:
spent nuclear fuel
extraction
diglycolamides
DFT
irradiation
radiolytic stability
Online Access:https://www.mdpi.com/1996-1073/16/1/257

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