3 years ago

Using non-empirically tuned range-separated functionals with simulated emission bands to model fluorescence lifetimes

Using non-empirically tuned range-separated functionals with simulated emission bands to model fluorescence lifetimes
W. Y. Fan, Z. C. Wong, T. S. Chwee, Michael B. Sullivan
Fluorescence lifetimes were evaluated using TD-DFT under different approximations for the emitting molecule. Non-empirically tuned functionals returned the most accurate results with absolute errors within 1.5 ns of experiment.

Publisher URL: http://feeds.rsc.org/~r/rss/CP/~3/8gNcWSFhM8k/C7CP03418K

DOI: 2017/CP/C7CP03418K

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