Browsing by Subject "ion"
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Effect of counterions on the structure and stability of aqueous uranyl(VI) complexes. A first-principles molecular dynamics study (2009-11-02) - Journal articleThe inclusion of NH4+ as counterions in Car-Parrinello molecular dynamics (CPMD) simulations of anionic uranyl(VI) complexes is proposed as a viable approach to modeling "real" aqueous solutions. For [UO2F4(H2O)](2-) in ...