Using Metadynamics to Reveal Extractant Conformational Free Energy Landscapes
Author:
Affiliation:
1. Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 S Cass Avenue, Lemont, Illinois 60439, United States
Funder
Basic Energy Sciences
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.3c06637
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4. Carbamoylphosphine Oxide Complexes of Trivalent Lanthanide Cations: Role of Counterions, Ligand Binding Mode, and Protonation Investigated by Quantum Mechanical Calculations
5. Highly Efficient Separation of Actinides from Lanthanides by a Phenanthroline-Derived Bis-triazine Ligand
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