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 7
Phase diagram of phases Ih and XV calculated by FFLUX and PBE+D3; the red dotted line indicates the pressure transition by FFLUX while the black solid line indicates that by PBE+D3.

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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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