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. 2017 Aug 18;7:8737. doi: 10.1038/s41598-017-09347-2

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© The Author(s) 2017

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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(a) The ratio distribution of the excited energy (ratio = PEM v.s. TDDFT). The blue curve is fitted with Gaussian function (μ = 0.99, σ = 0.08). (b) The fluorescence emission spectra roughly estimated from PEM and TDDFT. (c) The time evolution of the excitation energy calculated at PEM and TDDFT level. The red line is the TDDFT result smoothed with Bézier curve, in order to remove the fast oscillations.