📋 Tender Overview
Shape And Topology As Descriptors Of Chemical And Physical Properties In Functional Organic Materials
Funded Under
European Research Council (Erc)
Total Cost
€ 1 492 821,00
Eu Contribution
€ 1 492 821,00
Coordinated By
Hits Ggmbh
Germany
Objective
Functional, topologically complex organic molecules are rising stars in modern materials science due to their biocompatibility, structural variability, and wealth of physico-chemical properties. Their practical applications often involve interactions with small molecular targets (e.g. gases, environmental pollutants, and drugs) via relatively weak non-covalent forces. Key to these interactions are the topological features of host materials: arrangement of functional groups, pore size, and cavity volume.
Atom types and the forces connecting them in space determine molecular and material structures, defining their fundamental physical and chemical properties. These patterns comprise a universal chemical language. Numerous molecular representations exist, from strings in chemoinformatics to matrices in chemical machine learning. While these big data-oriented fingerprints generally reduce the dimensionality of atomic composition and connectivity, they do not capture the intricacies of shape and topology.
