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Machine learning exciton dynamics

Obtaining the exciton dynamics of large photosynthetic complexes by using mixed quantum mechanics/molecular mechanics (QM/MM) is computationally demanding. We propose a machine learning technique, multi-layer perceptrons, as a tool to reduce the time required to compute excited state energies. With...

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Bibliographic Details
Published in:Chem Sci
Main Authors: Häse, Florian, Valleau, Stéphanie, Pyzer-Knapp, Edward, Aspuru-Guzik, Alán
Format: Artigo
Language:Inglês
Published: Royal Society of Chemistry 2016
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Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC6020119/
https://ncbi.nlm.nih.gov/pubmed/30155164
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c5sc04786b
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