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SUMMARY:Colour prediction of organic molecules in solution: pH indicators 
 - Joseph Prentice
DTSTART:20190206T120000Z
DTEND:20190206T123000Z
UID:TALK119476@talks.cam.ac.uk
CONTACT:Nick Woods
DESCRIPTION:The ability to predicting the colour of a given molecule from 
 first principles would be extremely useful in a variety of industrial appl
 ications\, but is a complicated problem. Calculating the molecular absorpt
 ion spectrum is an inherently quantum mechanical problem\, but the colour 
 can also be affected strongly by interactions with a solvent. A method bas
 ed on correcting and averaging over the spectra generated from many indivi
 dual time-dependent density functional theory (TDDFT) calculations has bee
 n shown to give good results for simple solvent-solute combinations previo
 usly. In this talk\, I will discuss extending this method to test its effi
 cacy on more complex solutes\, including charged molecules\, by considerin
 g pH indicators.\n\n
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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