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X-ray Crystallography02:18

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The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
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Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
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X-ray diffraction or XRD is an analytical tool that utilizes X-rays to study ordered structures such as crystalline organic and inorganic samples, polycrystalline materials, proteins, carbohydrates, and drugs.
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Deoxyribonucleic acid, or DNA, is the genetic material responsible for passing traits from generation to generation in all organisms and most viruses. DNA is composed of two strands of nucleotides that wind around each other to form a spring-like structure called a double helix. However, the double helix is not perfectly symmetrical. Instead, there are regularly occurring grooves in the structure. The major groove occurs where the sugar-phosphate backbones are relatively far apart. This space...
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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
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Crystallization is a phase transformation process in which crystals are precipitated from a supersaturated solution or formed from other sources. During crystallization, atoms or molecules arrange themselves into a well-defined, rigid crystal lattice to minimize energy.
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Sine Ydun Larsen (1943-2025).

Acta crystallographica. Section A, Foundations and advances·2025
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Philosophical transactions. Series A, Mathematical, physical, and engineering sciences·2019
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Updated: Jan 6, 2026

X-ray Powder Diffraction in Conservation Science: Towards Routine Crystal Structure Determination of Corrosion Products on Heritage Art Objects
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X-ray Powder Diffraction in Conservation Science: Towards Routine Crystal Structure Determination of Corrosion Products on Heritage Art Objects

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Quantum Crystallography: the 100-year revolution.

Malcolm J Cooper1

  • 1Department of Physics, University of Warwick, Coventry CV4 7AL, United Kingdom.

Iucrj
|October 27, 2025
PubMed
Summary
This summary is machine-generated.

The International Union of Crystallography (IUCr) fostered quantum crystallography through dedicated meetings starting in the 1960s. This evolved into a formal commission, highlighting the field's growth.

Keywords:
Compton scatteringelectron densityquantum crystallography

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Area of Science:

  • Crystallography
  • Quantum Mechanics
  • Materials Science

Background:

  • The International Union of Crystallography (IUCr) has a long-standing connection with the field of quantum crystallography.
  • The origins of this association trace back to informal gatherings in the 1960s.
  • These meetings focused on electron charge and spin density, bridging experimental and theoretical approaches.

Purpose of the Study:

  • To commemorate the anniversary issue celebrating quantum crystallography.
  • To provide a historical overview of the IUCr's involvement in quantum crystallography.
  • To document the evolution of the field within the IUCr framework.

Main Methods:

  • Historical review of the IUCr's engagement with quantum crystallography.
  • Tracing the development from an ad hoc group to a formal commission.
  • Summarizing key milestones in the history of quantum crystallography within the IUCr.

Main Results:

  • The IUCr formally adopted an ad hoc group interested in electron charge and spin density in the 1970s.
  • This group was established as a Commission on Quantum Crystallography.
  • The historical trajectory demonstrates a sustained commitment to advancing quantum crystallography.

Conclusions:

  • The IUCr's support has been pivotal in the development of quantum crystallography.
  • The formalization of the commission signifies the field's maturity and importance.
  • This historical perspective underscores the collaborative nature of scientific progress in crystallography.