It is thus not unexpected that ab initio–based materials design approaches have been at the forefront for more than 20 years ( 10– 14) and have played a major role in popularizing the use of efficient and accurate quantum methods, such as density functional theory (DFT) ( 15– 19). We demonstrate the efficacy for three cases: (i) new rules for electronic energy contributions to chemical bonding (ii) analysis of the electron density of BN-doped benzene and (iii) ranking over 2000 and 4 million BN-doped naphthalene and picene derivatives, respectively. Alchemical chirality deepens our understanding of CCS and enables the establishment of trends without empiricism for any materials with fixed lattices. The resulting “alchemical” enantiomers have the same electronic energy up to the third order, independent of respective covalent bond topology, imposing relevant constraints on chemical bonding. Here, we demonstrate that four-dimensional chirality arising from antisymmetry of alchemical perturbations dissects CCS and defines approximate ranks, which reduce its formal dimensionality and break down its combinatorial scaling. Brute-force compute campaigns relying on demanding ab initio calculations routinely search for previously unknown materials in chemical compound space (CCS), the vast set of all conceivable stable combinations of elements and structural configurations.
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