Chemical hieroglyphs: abstract depiction of complex void space topology of nanoporous materials

J Chem Inf Model. 2010 Apr 26;50(4):461-9. doi: 10.1021/ci900451v.

Abstract

In general, most porous materials are so complex that structural information cannot be easily observed with 3D visualization tools. To address this problem, we have developed a special abstract 2D representation to depict all important topological features and geometrical parameters. Our approach involves reducing these structures based on symmetry and perceived building blocks to a compressed, graph representation that allows for quick structure analysis, classification, and comparison.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.