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Microsolvation versus Encapsulation in Mono, Di, and Trivalent Cations
The effects of the formal charge in the stability and bonding of water cavities when solvating a cation are studied here using [X(H2O)20]q+ clusters starting with the well known 512 isomer of (water)20, placing a single ...
Encapsulation of Astatide by a water cage
A 512 cage of (H2O)20 consisting of 30 hydrogen bonds encapsulates Astatide with little geometrical distortion. The cage is marginally destabilized but the non-covalent interactions are actually strengthened. Host⋯cage ...