Effect of Uranyl Ion Concentration on Structure and Dynamics of Aqueous Uranyl Solution: A Molecular Dynamics Simulation Study
Author:
Affiliation:
1. Radiation Safety Systems Division and ‡Theoretical Chemistry Section, Bhabha Atomic Research Centre, Mumbai, 400 085, India
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/jp506477s
Reference39 articles.
1. Hydration of uranyl (UO22+) cation and its nitrate ion and 18-crown-6 adducts studied by molecular dynamics simulations
2. Selective complexation of UO 2 2+ by the calix[6]arene6? anion: Structure and hydration studied by molecular dynamics simulations
3. Force Field Development for Actinyl Ions via Quantum Mechanical Calculations: An Approach to Account for Many Body Solvation Effects
4. Theoretical Studies on the UO22+ and Sr2+ Complexation by Phosphoryl-Containing OPR3 Ligands: QM ab Initio Calculations in the Gas Phase and MD FEP Calculations in Aqueous Solution
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