A computationally efficient quasi-harmonic study of ice polymorphs using the FFLUX force field

Pák, A.; Brown, M.L.; Popelier, P.L.A.

doi:10.1107/S2053273324010921

Acta Crystallographica Section A
Acta Crystallographica
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Figure 6
Helmholtz free energies of II, II′ and XV are shown relative to Ih. Solid lines indicate PBE+D3-calculated energies, while dotted lines indicate calculations performed using FFLUX.

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ISSN: 2053-2733

Volume 81| Part 1| January 2025| Pages 36-48

https://doi.org/10.1107/S2053273324010921

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