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The electronic structure of benzene from a tiling of the correlated 126-dimensional wavefunction

The electronic structure of benzene is a battleground for competing viewpoints of electronic structure, with valence bond theory localising electrons within superimposed resonance structures, and molecular orbital theory describing delocalised electrons. But, the interpretation of electronic structu...

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Détails bibliographiques
Publié dans:Nat Commun
Auteurs principaux: Liu, Yu, Kilby, Phil, Frankcombe, Terry J., Schmidt, Timothy W.
Format: Artigo
Langue:Inglês
Publié: Nature Publishing Group UK 2020
Sujets:
Accès en ligne:https://ncbi.nlm.nih.gov/pmc/articles/PMC7058002/
https://ncbi.nlm.nih.gov/pubmed/32139681
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41467-020-15039-9
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