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Colour prediction of organic molecules in solution: pH indicators

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The ability to predicting the colour of a given molecule from first principles would be extremely useful in a variety of industrial applications, but is a complicated problem. Calculating the molecular absorption spectrum is an inherently quantum mechanical problem, but the colour can also be affected strongly by interactions with a solvent. A method based on correcting and averaging over the spectra generated from many individual time-dependent density functional theory (TDDFT) calculations has been shown to give good results for simple solvent-solute combinations previously. In this talk, I will discuss extending this method to test its efficacy on more complex solutes, including charged molecules, by considering pH indicators.

This talk is part of the Electronic Structure Discussion Group series.

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