Models of thermal motion in small-molecule crystallography
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| Titel: | Models of thermal motion in small-molecule crystallography |
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| Autoren: | Anna Hoser, Anders Ø. Madsen |
| Quelle: | 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 |
| Verlagsinformationen: | International Union of Crystallography (IUCr), 2025. |
| Publikationsjahr: | 2025 |
| Schlagwörter: | 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 |
| Beschreibung: | 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. |
| Publikationsart: | Article Other literature type |
| Dateibeschreibung: | application/pdf |
| ISSN: | 2052-2525 |
| DOI: | 10.1107/s2052252525004361 |
| Zugangs-URL: | 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. |
| Dokumentencode: | edsair.doi.dedup.....c7cca0f374b096a51a4fdb75cbe2890c |
| Datenbank: | OpenAIRE |
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Nájsť tento článok vo Web of Science | Abstract: | 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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| ISSN: | 20522525 |
| DOI: | 10.1107/s2052252525004361 |