Path Topology in Molecular and Materials Sciences.

ABSTRACT: The structures of molecules and materials determine their functions. Understanding the structure and function relationship is the holy grail of molecular and materials sciences. However, the rational design of molecules and materials with desirable functions remains a grand challenge despite decades of efforts. A major obstacle is the lack of an intrinsic mathematical characteristic that attributes to a specific function. This work introduces persistent path topology (PPT) to effectively characterize directed networks extracted from functional units, such as constitutional isomers, cis-trans isomers, chiral molecules, Jahn-Teller isomerism, and high-entropy alloy catalysts. Path homology (PH) theory is utilized to decipher the role of mirror-symmetric sublattices that hinder the formation

SUBMITTER: Chen D 

PROVIDER: S-EPMC10799224 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature