Nanowerk  September 25, 2023 The rational design of molecules with targeted quantum-mechanical (QM) properties requires an advanced understanding of the structure–property/property–property relationships (SPR/PPR) that exist across chemical compound space (CCS). An international team of researchers (Luxembourg, Austria, USA – Cornell University, Argonne National Laboratory) analyzed these fundamental relationships in the sector of CCS spanned by small (primarily organic) molecules using the recently developed dataset, a systematic, extensive, and tightly converged collection of 42 QM properties corresponding to ≈4.2M equilibrium and non-equilibrium molecular structures containing up to seven heavy/non-hydrogen atoms. By characterizing and enumerating progressively more complex manifolds of molecular property […]