Models of thermal motion in small-molecule crystallography
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 ov...
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
International Union of Crystallography
2025-07-01
|
| Series: | IUCrJ |
| Subjects: | |
| Online Access: | https://journals.iucr.org/paper?S2052252525004361 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1849708740343758848 |
|---|---|
| author | Anna Hoser Anders Ø. Madsen |
| author_facet | Anna Hoser Anders Ø. Madsen |
| author_sort | Anna Hoser |
| collection | DOAJ |
| 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. |
| format | Article |
| id | doaj-art-068c3a932414464e8b9eb0d5996ada38 |
| institution | DOAJ |
| issn | 2052-2525 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | IUCrJ |
| spelling | doaj-art-068c3a932414464e8b9eb0d5996ada382025-08-20T03:15:34ZengInternational Union of CrystallographyIUCrJ2052-25252025-07-0112442143410.1107/S2052252525004361woz5008Models of thermal motion in small-molecule crystallographyAnna Hoser0Anders Ø. Madsen1Faculty of Chemistry, University of Warsaw, Pasteura 1, Warsaw 02-093, PolandDepartment of Pharmacy, University of Copenhagen, Copenhagen, DenmarkThe 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.https://journals.iucr.org/paper?S2052252525004361debye–waller factorthermal motionanisotropic displacement parameterslattice dynamicsnormal-mode refinementcomputational modellingmolecular crystalsdynamical simulationscharge, spin and momentum densitiespharmaceutical solids |
| spellingShingle | Anna Hoser Anders Ø. Madsen Models of thermal motion in small-molecule crystallography IUCrJ debye–waller factor thermal motion anisotropic displacement parameters lattice dynamics normal-mode refinement computational modelling molecular crystals dynamical simulations charge, spin and momentum densities pharmaceutical solids |
| title | Models of thermal motion in small-molecule crystallography |
| title_full | Models of thermal motion in small-molecule crystallography |
| title_fullStr | Models of thermal motion in small-molecule crystallography |
| title_full_unstemmed | Models of thermal motion in small-molecule crystallography |
| title_short | Models of thermal motion in small-molecule crystallography |
| title_sort | models of thermal motion in small molecule crystallography |
| topic | debye–waller factor thermal motion anisotropic displacement parameters lattice dynamics normal-mode refinement computational modelling molecular crystals dynamical simulations charge, spin and momentum densities pharmaceutical solids |
| url | https://journals.iucr.org/paper?S2052252525004361 |
| work_keys_str_mv | AT annahoser modelsofthermalmotioninsmallmoleculecrystallography AT andersømadsen modelsofthermalmotioninsmallmoleculecrystallography |