2 天前 - … modelled using an COSMO solvation model coupled with explicitly … the solvation
shell (from the optimised state to 8 Å) reduced closed-contact electrostatic interactions in the ion…

2 天前 - … structures of solvated ferrous ion clusters in water-ammonia … , we have performed
quantum theory of atoms in molecule (… in the solvated ferrous ion in water-ammonia clusters. …

3 天前 - … for ions with a smaller ionic radius. This process is attributed for the most part to
the release of some of the first solvation shell water from the ions in solution to the bulk water …

4 天前 - … mode, which influences the ion solvation structure and the protonated water
cluster H+(H2O)n. The Lorentz force disrupts the DDAA water structure, leading to charge …

4 天前 - … and solvation shell behaviors of active water … active water from the [Zn(H 2 O) 6 ]
2+ solvation shell is desired for the inhibition of HER. For example, modulating the active water …

5 天前 - … water … water in V-based cathodes significantly improves the rate and cycling
performance by expanding galleries, screening Zn 2+ electrostatically via solvation, reducing ion …

5 天前 - … amides, and thus, the water is a good solvent for ions. Another important classification
is … well solvated between the two layers of methyl groups of acetonitrile, while PF 6 – ions …

9 天前 - … PBE-D3(0)/cc-pVTZ level of theory in water using the polarizable continuum model
(PCM).… level of theory with the SMD solvation model and four explicit water molecules was …

9 天前 - … prospects and competitiveness with high theoretical capacity, abundant reserves …
solvated Zn 2+ , reduce the reactivity of water and promote the uniform deposition of zinc ions …

11 天前 - … To disentangle the effects of ion solvation and ion pairing … used theoretical
calculations of the FI ν to probe ion–water … carried out using ion-pair water clusters harvested from …