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TYC@Imperial: Colour prediction of molecules in solvents: pH indicators

Dr Joseph Prentice

Department of Materials, Imperial College London

Monday 22nd October 2018
Time: 12.00pm
Venue: Room G05, Royal School of Mines, Imperial College London
Contact: Ms Hafiza Bibi
Tel: 020 7594 7252

Abstract:

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 work, we extend this method to test its efficacy on more complex solutes, including charged molecules, by considering pH indicators. The method shows further promise, which bodes well for applying it to industrially useful systems in the future.

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