Gryn'Ova Lab

Heidelberg Institute for Theoretical Studies (HITS)

Baden-Württemberg (DE1) · Germany

ERC-funded
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ERC Starting Grant · 2021

Shape and Topology as Descriptors of Chemical and Physical Properties in Functional Organic Materials

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…

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