Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods

[Image: see text] The ability to accurately compute low-energy excited states of chlorophylls is critically important for understanding the vital roles they play in light harvesting, energy transfer, and photosynthetic charge separation. The challenge for quantum chemical methods arises both from th...

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Bibliografiske detaljer
Udgivet i:J Phys Chem B
Main Authors: Sirohiwal, Abhishek, Berraud-Pache, Romain, Neese, Frank, Izsák, Róbert, Pantazis, Dimitrios A.
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2020
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC7584356/
https://ncbi.nlm.nih.gov/pubmed/32930590
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.0c05761
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