Binding of Pertechnetate to Uranyl(VI) in Aqueous Solution. A Density Functional Theory Molecular Dynamics Study
Author:
Affiliation:
1. Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany
Publisher
American Chemical Society (ACS)
Subject
Inorganic Chemistry,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/ic701431u
Reference19 articles.
1. Chemistty of the Purex Process
2. Coordination of pertechnetate [TcO4]? to actinides
3. Spectroscopic Evidence for the Direct Coordination of the Pertechnetate Anion to the Uranyl Cation in [UO2(TcO4)(DPPMO2)2]+
4. Unified Approach for Molecular Dynamics and Density-Functional Theory
5. Free energy from constrained molecular dynamics
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