Wednesday 27 February 2013

Photoluminescent Thiophene Derivatives

The next paper with me as a co-author just came out, actually: "Synthesis, Spectroscopy, and Computational Analysis of Photoluminescent Bis(aminophenyl)-Substituted Thiophene Derivatives" in collaboration with colleagues from the TU Vienna.
The idea was to simulate luminescence spectra of different thiophene derivatives and compare them to experimental results. The main methodological outcomes were that M06-2X proved to be a great functional for those substances and that state-specific PCM was superior to standard linear response PCM.

The next step will be to apply this methodology to a larger number of molecules.

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