The “surface” (S) state of the Br− hydration: An ONIOM-XS MD simulation study
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DOI: 10.1016/j.cplett.2019.136853
Abstract: Abstract Structural aspects and dynamics of the Br− hydrates have been investigated through an ONIOM-XS MD simulation, in which the ion and its nearest-neighbor waters were treated according to HF calculations using the LANL2DZdp and… read more here.
Keywords: water; oniom simulation; hydration oniom; surface state ... See more keywords