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Simplifying inverse materials design problems for fixed lattices with alchemical chirality
JournalArticle (Originalarbeit in einer wissenschaftlichen Zeitschrift)
 
ID 4640040
Author(s) von Rudorff, Guido Falk; von Lilienfeld, O. Anatole
Author(s) at UniBasel von Lilienfeld, Anatole
Year 2021
Title Simplifying inverse materials design problems for fixed lattices with alchemical chirality
Journal Science Advances
Volume 7
Number 21
Pages / Article-Number eabf1173
Abstract 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.
Publisher American Association for the Advancement of Science
ISSN/ISBN 2375-2548
edoc-URL https://edoc.unibas.ch/87403/
Full Text on edoc Available
Digital Object Identifier DOI 10.1126/sciadv.abf1173
PubMed ID http://www.ncbi.nlm.nih.gov/pubmed/34138735
ISI-Number 000654198900020
Document type (ISI) Journal Article
 
   

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