The article "Hierarchical topological analysis of crystal structures: the skeletal net concept" by Professor Vladislav Blatov and Senior Researcher at the SCTMS Dr. Olga Blatova in the journal Acta Crystallographica Section A became the most cited among the works published in 2023.The journal Acta Crystallographica Section A: Foundations and Advances by the international publishing house Wiley (John Wiley & Sons) publishes the results of scientific research in the field of structural chemistry and materials science. John Wiley & Sons was founded in 1807 and is one of the largest academic publishers to this day.
In the article, scientists propose a hierarchical scheme in which any crystal structure is described as a set of topological representations, each of which corresponds to a certain system of interatomic bonds encoded by a periodic grid. For each crystal structure, both a full and a skeletal periodic grid can be created: the first will reflect all possible bonds, the second will reflect the minimum number of bonds necessary to preserve the periodicity of the structure. The skeletal grid most simply describes the connectivity of the crystal structure, which allows finding non-obvious bonds between crystalline substances of different composition and structure.
Tools for automated hierarchical topological analysis are implemented in the ToposPro software package. The article discusses examples illustrating the advantages of such analysis for various classes of crystalline substances: from intermetallics to molecular crystals.