Phys. Chem. Chem. Phys.
 2021
DOI: 10.1039/d1cp03123f
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Manifolds of low energy structures for a magic number of hydrated sulfate: SO42−(H2O)24

Carine Clavaguéra
1
,
Florian Thaunay
2
,
Gilles Ohanessian
3

Abstract: Low energy structures of SO42−(H2O)24 have been obtained using a combination of classical molecular dynamics simulations and refinement of structures and energies by quantum chemical calculations. Extensive exploration of the...

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