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Models of thermal motion in small-molecule crystallography

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Bibliographic Details
Title: Models of thermal motion in small-molecule crystallography
Authors: Anna Hoser, Anders Ø. Madsen
Source: 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
Publisher Information: International Union of Crystallography (IUCr), 2025.
Publication Year: 2025
Subject Terms: 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
Description: 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.
Document Type: Article
Other literature type
File Description: application/pdf
ISSN: 2052-2525
DOI: 10.1107/s2052252525004361
Access 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.
Accession Number: edsair.doi.dedup.....c7cca0f374b096a51a4fdb75cbe2890c
Database: OpenAIRE
Description
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.
ISSN:20522525
DOI:10.1107/s2052252525004361