Quantum Crystallography in Materials Science

Anna Krawczuk

Institute of Inorganic Chemistry, University of Goettingen, Tammannstrasse 4, 37077 Goettingen, Germany

e-mail: anna.krawczuk@uni-goettingen.de

Quantum crystallography (QCr) has emerged as a powerful framework that integrates experimental charge density techniques with quantum chemical modelling to deepen our understanding of the fundamental relationships between structure and function in crystalline solids. Unlike method-driven development for its own sake, QCr provides a set of strategies explicitly aimed at deciphering the intricate interplay between atomic-scale features, both geometrical and electronic, and the physical properties they give rise to. This has led to important insights not only in chemistry and physics, but increasingly also in materials science,[1,2] where subtle variations in local structure often underpin significant changes in material behaviour.

Selected quantum crystallographic tools will be examined for their ability to elucidate structure–property correlations in a range of functional materials. Building on recent literature and case studies from ongoing research, particular focus will be placed on how charge density analyses have shed light on magnetic, optical, electronic and other properties. This contribution will not only summarize methodological capabilities but also argue for the practical impact of QCr in modern materials characterization. Throughout the talk, emphasis will be placed on identifying reproducible and transferable structural features that govern molecular self-assembly and crystal packing, an essential step toward predictive materials design.

References:

[1] A. Krawczuk, A. Genoni (2024) Acta Cryst. B, 80, 249-274

[2] K. Tolborg, B.B. Iversen, (2019) Chem. A Eur. J. 25, 15010–15029