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Experiment versus Time Dependent Density Functional Theory Prediction of Fullerene Electronic Absorption

✍ Scribed by Bauernschmitt, Rüdiger; Ahlrichs, Reinhart; Hennrich, Frank H.; Kappes, Manfred M.

Book ID
118169677
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
95 KB
Volume
120
Category
Article
ISSN
0002-7863

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Absorption spectra of azobenzenes simula
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✍ Denis Jacquemin; Julien Preat; Eric A. Perpète; Daniel P. Vercauteren; Jean-Mari 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 253 KB

## Abstract Using time‐dependent density functional theory and the polarizable continuum model, we have simulated the absorption spectra of an extended series of azobenzene dyes. First, we have determined a theoretical level optimal for this important class of dyes, and it turned out that a C‐PCM‐C