ArticleNature communications2026
Chemical bonding concepts emerge naturally from maximally entangled atomic orbitals.
Article in Nature communications, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Localized intrinsic bond orbitals decode correlated charge migration dynamics.Chemical science · 2026Article
- Chemical bonding concepts emerge naturally from maximally entangled atomic orbitals.Nature communications · 2026Article
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Authors and funding
3 authors.
Funding
Abstract
Chemical bonding is a nonlocal phenomenon that binds atoms into molecules. Its ubiquitous presence in chemistry, however, stands in stark contrast to its ambiguous definition and the lack of a universal perspective for its understanding. In this work, we rationalize and characterize chemical bonding through the lens of an equally nonlocal concept from quantum information, the orbital entanglement. We introduce the maximally entangled atomic orbitals (MEAOs) whose entanglement pattern is shown to recover both Lewis (two-center) and beyond-Lewis (multicenter) structures, with multipartite entanglement serving as a comprehensive index of bond strength. Our unifying framework for bonding analyses is effective not only for equilibrium geometries but also for transition states in chemical reactions and complex phenomena such as aromaticity. It also has the potential to elevate the Hilbert space atomic partitioning to match the prevalent real-space partitioning in the theory of atoms in molecules. Accordingly, our work provides a new framework for understanding fuzzy chemical concepts using rigorous, quantitative descriptors from quantum information.
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