Project Understanding and designing inorganic materials properties based on two- and multicenter bonds (MultiBonds)

Understandable rules based on chemical bonding have greatly advanced chemistry but are lacking for most material properties, severely limiting the rational design of materials. Until recently, quantum chemical bonding analysis of inorganic materials has only been performed on a small scale, making it impossible to derive such rules using machine learning. Moreover, quantum chemical bonding analysis mainly focuses on two-centre bonds. However, multi-centre bonds play a crucial role for material properties: for example, for the superhardness of boron-containing compounds.