Models of thermal motion in small-molecule crystallography

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...

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Bibliographic Details
Main Authors: Anna Hoser, Anders Ø. Madsen
Format: Article
Language:English
Published: International Union of Crystallography 2025-07-01
Series:IUCrJ
Subjects:
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
Online Access:https://journals.iucr.org/paper?S2052252525004361
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