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
Section A FOUNDATIONS AND ADVANCES

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Figure 4
Phonon dispersion curve of (a) phase II, and of (b) phase II′. The unit-cell structure of II is shown at the bottom left, the mapped PES along wavevector R₂ bottom middle and the structure of II′ at the bottom right.

FOUNDATIONS
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ISSN: 2053-2733

Volume 81| Part 1| January 2025|

https://doi.org/10.1107/S2053273324010921

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