ArticleActa crystallographica Section B, Structural science, crystal engineering and materials2024
Current developments and trends in quantum crystallography.
Article in Acta crystallographica Section B, Structural science, crystal engineering and materials, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Towards routine accurate electron-density studies of biological macromolecules.Acta crystallographica. Section D, Structural biology · 2026Article
- From atoms to a data bank: optimizing transferability of electron-density symmetry.Acta crystallographica. Section A, Foundations and advances · 2026Article
- Periodic Hirshfeld Atom Refinement.The journal of physical chemistry letters · 2026Article
- Focus on Quantum Crystallography.IUCrJ · 2025Article
- Intermolecular Interactions in Direct Air Capture Materials: Insights from Charge Density Analysis.Journal of the American Chemical Society · 2025Article
- Inversion of the X-ray restrained wavefunction equations: a first step towards the development of exchange-correlation functionals based on X-ray data.Journal of applied crystallography · 2025Article
- Symmetrization of Strong Hydrogen Bond under High Pressure in Bihydroxide-Ion-Containing NaCuJournal of the American Chemical Society · 2025Article
- Code dependence of calculated crystalline electron densities. Possible lessons for quantum crystallography.IUCrJ · 2025Article
- Application of a quantum crystallographic protocol to YLID, the world's most common crystal structure.Scientific reports · 2025Article
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2 authors.
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Abstract
Quantum crystallography is an emerging research field of science that has its origin in the early days of quantum physics and modern crystallography when it was almost immediately envisaged that X-ray radiation could be somehow exploited to determine the electron distribution of atoms and molecules. Today it can be seen as a composite research area at the intersection of crystallography, quantum chemistry, solid-state physics, applied mathematics and computer science, with the goal of investigating quantum problems, phenomena and features of the crystalline state. In this article, the state-of-the-art of quantum crystallography will be described by presenting developments and applications of novel techniques that have been introduced in the last 15 years. The focus will be on advances in the framework of multipole model strategies, wavefunction-/density matrix-based approaches and quantum chemical topological techniques. Finally, possible future improvements and expansions in the field will be discussed, also considering new emerging experimental and computational technologies.
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