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TD-DFT Study of Malachite Green Dynamics by viktorkostukov is a document available to read on EtoBox.
What is TD-DFT Study of Malachite Green Dynamics about?
The study analyzes the conformational changes and vibronic absorption of malachite green dye in aqueous solution using TD-DFT with twenty-one hybrid functionals. It identifies strong correlations between torsional and valence angles, and finds that the MN15 functional provides a good match to experimental vibronic spectra. The research highlights the ultrafast relaxation dynamics of the dye
- Author
- viktorkostukov
- Language
- EN