Simplifying inverse materials design problems for fixed lattices with alchemical chirality

von Rudorff, Guido Falk and von Lilienfeld, O. Anatole. (2021) Simplifying inverse materials design problems for fixed lattices with alchemical chirality. Science Advances, 7 (21). eabf1173.

PDF - Published Version
Available under License CC BY-NC (Attribution-NonCommercial).


Official URL: https://edoc.unibas.ch/87403/

Downloads: Statistics Overview


Brute-force compute campaigns relying on demanding ab initio calculations routinely search for previously un- known materials in chemical compound space (CCS), the vast set of all conceivable stable combinations of elements and structural configurations. 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. 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. Alchemical chirality deepens our understanding of CCS and enables the establishment of trends without empiricism for any materials with fixed lattices. We demonstrate the efficacy for three cases: (i) new rules for elec- tronic 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.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Former Organization Units Chemistry > Physikalische Chemie (Lilienfeld)
UniBasel Contributors:von Lilienfeld, Anatole
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Association for the Advancement of Science
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
edoc DOI:
Last Modified:27 Jan 2022 16:48
Deposited On:27 Jan 2022 16:48

Repository Staff Only: item control page