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Models of thermal motion in small-molecule crystallography

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Názov: Models of thermal motion in small-molecule crystallography
Autori: Anna Hoser, Anders Ø. Madsen
Zdroj: IUCrJ
IUCrJ, Vol 12, Iss 4, Pp 421-434 (2025)
Hoser, A & Madsen, A 2025, ' Models of thermal motion in small-molecule crystallography ', IUCrJ, vol. 12, no. 4, pp. 421-434 . https://doi.org/10.1107/S2052252525004361
Informácie o vydavateľovi: International Union of Crystallography (IUCr), 2025.
Rok vydania: 2025
Predmety: pharmaceutical solids, Crystallography, computational modelling, dynamical simulations, charge, spin and momentum densities, molecular crystals, spin, thermal motion, Debye–Waller factor, anisotropic displacement parameters, lattice dynamics, normal-mode refinement, charge, QD901-999, momentum densities, debye–waller factor, Topical Reviews
Popis: The Debye–Waller factor, introduced a century ago, remains a fundamental component in the refinement of crystal structures against X-ray, neutron and electron diffraction data. This review marks its centenary by exploring its applications in small-molecule crystallography. We provide a historical overview of the development of the Debye–Waller factor and its foundations in lattice dynamics. The review discusses the practical use of anisotropic displacement parameters and their role in accurate structure determination. We also address the challenges and advancements in modelling thermal motion and disorder, the role of multi-temperature measurements and modern computational approaches.
Druh dokumentu: Article
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Popis súboru: application/pdf
ISSN: 2052-2525
DOI: 10.1107/s2052252525004361
Prístupová URL adresa: https://doaj.org/article/068c3a932414464e8b9eb0d5996ada38
https://curis.ku.dk/ws/files/457621509/woz5008.pdf
Rights: CC BY
URL: http://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
Prístupové číslo: edsair.doi.dedup.....c7cca0f374b096a51a4fdb75cbe2890c
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  Data: Models of thermal motion in small-molecule crystallography
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  Data: <searchLink fieldCode="AR" term="%22Anna+Hoser%22">Anna Hoser</searchLink><br /><searchLink fieldCode="AR" term="%22Anders+Ø%2E+Madsen%22">Anders Ø. Madsen</searchLink>
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  Data: IUCrJ<br />IUCrJ, Vol 12, Iss 4, Pp 421-434 (2025)<br />Hoser, A & Madsen, A 2025, ' Models of thermal motion in small-molecule crystallography ', IUCrJ, vol. 12, no. 4, pp. 421-434 . https://doi.org/10.1107/S2052252525004361
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  Data: International Union of Crystallography (IUCr), 2025.
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  Data: <searchLink fieldCode="DE" term="%22pharmaceutical+solids%22">pharmaceutical solids</searchLink><br /><searchLink fieldCode="DE" term="%22Crystallography%22">Crystallography</searchLink><br /><searchLink fieldCode="DE" term="%22computational+modelling%22">computational modelling</searchLink><br /><searchLink fieldCode="DE" term="%22dynamical+simulations%22">dynamical simulations</searchLink><br /><searchLink fieldCode="DE" term="%22charge%2C+spin+and+momentum+densities%22">charge, spin and momentum densities</searchLink><br /><searchLink fieldCode="DE" term="%22molecular+crystals%22">molecular crystals</searchLink><br /><searchLink fieldCode="DE" term="%22spin%22">spin</searchLink><br /><searchLink fieldCode="DE" term="%22thermal+motion%22">thermal motion</searchLink><br /><searchLink fieldCode="DE" term="%22Debye–Waller+factor%22">Debye–Waller factor</searchLink><br /><searchLink fieldCode="DE" term="%22anisotropic+displacement+parameters%22">anisotropic displacement parameters</searchLink><br /><searchLink fieldCode="DE" term="%22lattice+dynamics%22">lattice dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22normal-mode+refinement%22">normal-mode refinement</searchLink><br /><searchLink fieldCode="DE" term="%22charge%22">charge</searchLink><br /><searchLink fieldCode="DE" term="%22QD901-999%22">QD901-999</searchLink><br /><searchLink fieldCode="DE" term="%22momentum+densities%22">momentum densities</searchLink><br /><searchLink fieldCode="DE" term="%22debye–waller+factor%22">debye–waller factor</searchLink><br /><searchLink fieldCode="DE" term="%22Topical+Reviews%22">Topical Reviews</searchLink>
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  Data: The Debye–Waller factor, introduced a century ago, remains a fundamental component in the refinement of crystal structures against X-ray, neutron and electron diffraction data. This review marks its centenary by exploring its applications in small-molecule crystallography. We provide a historical overview of the development of the Debye–Waller factor and its foundations in lattice dynamics. The review discusses the practical use of anisotropic displacement parameters and their role in accurate structure determination. We also address the challenges and advancements in modelling thermal motion and disorder, the role of multi-temperature measurements and modern computational approaches.
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  Data: CC BY<br />URL: http://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
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