Binding of uranyl cations to a Zr-based metal-organic framework by density functional theory
November 10, 2024
November 10, 2024
WASHINGTON, Nov. 10 (TNSres) -- The U.S. Department of Energy's Pacific Northwest National Laboratory issued the following abstract of a journal article:
We use density functional theory to investigate the interactions of cerium, americium, and curium nitrates with crown ethers. Our calculations reveal that the modeled structure of cerium nitrate in crown ether is in good agreement with experimental data, exhibiting a strong binding energy of -2.5 eV. Our results demonstrate that cr . . .
We use density functional theory to investigate the interactions of cerium, americium, and curium nitrates with crown ethers. Our calculations reveal that the modeled structure of cerium nitrate in crown ether is in good agreement with experimental data, exhibiting a strong binding energy of -2.5 eV. Our results demonstrate that cr . . .