Embedding-theory-based simulations using experimental electron densities for the environment

Ricardi, N.; Ernst, M.; Macchi, P.; Wesolowski, T.A.

doi:10.1107/S2053273320008062

Acta Crystallographica Section A
Acta Crystallographica
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Figure 4
Complexation-induced shifts of the excitation energy ( $[\Delta\epsilon _{\rm emb} [\rho _B^{\lambda _J}]]$ ) at various values of λ_J for eight clusters.

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ISSN: 2053-2733

Volume 76| Part 5| September 2020| Pages 571-579

https://doi.org/10.1107/S2053273320008062

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