A new article entitled ‘Graph Partitions in Chemistry’, by ARC members Ioannis Michos and Vasilis Raptis, has been recently published at MDPI Entropy. It presents an innovative way of applying graph theoretical concepts to the study of the structure and chemical composition of matter at the molecular level.

The article has been chosen by the journal’s editorial team as a feature article as well as a title story, and it was promoted through the slide show at the header of the journal’s website.

The proposed methodology merges graph theory with chemistry, offering a description that is accessible to chemists. A new kind of graph partition, termed Chemical Equitable Partition (CEP), is defined, that accounts for chemical composition as well as connectivity and is associated with a quantitative measure of information reduction. This concept is applied to molecular and crystalline solid systems, illustrating its potential as a means to classify atoms according to their chemical or crystallographic role. At a more applied level, materials can be clustered in meaningful manners that take their microstructure into account and even correlate it with the materials’ physical properties.

The article is freely accessible at https://www.mdpi.com/1099-4300/25/11/1504

Citation: Michos, I.; Raptis, V. Graph Partitions in Chemistry. Entropy 2023, 25, 1504. https://doi.org/10.3390/e25111504