2016 Craig Lecture

Date & time

4–5pm 17 June 2016


Building #35, Lecture Theatre


Professor Denis Jacquemin


 Ms Jo Bayley
 02 61254033

Using theoretical tools to model, predict and understand optical spectra

During this lecture, I will illustrate why Time-Dependent Density Functional Theory (TD-DFT) has now become the most widely used tool to predict the optical spectra of both organic and inorganic compounds. In particular, I will show how going beyond the simple vertical approximation, by determining both 0-0 energies and band shapes of solvated compounds, allows reaching well-grounded comparisons with experiments. Applications to several series of real-life dyes, including the particularly challenging cyanine-like BODIPYs, compounds undergoing Excited-State Intramolecular Proton Transfer (ESIPT), photochromes, and others will be presented in a chemically-oriented approach.

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