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Time-dependent density functional theory applied to x-ray absorption spectroscopy

✍ Scribed by Bunău, Oana; Joly, Yves

Book ID
111961031
Publisher
The American Physical Society
Year
2012
Tongue
English
Weight
578 KB
Volume
85
Category
Article
ISSN
1098-0121

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Absorption spectra of azobenzenes simula
Absorption spectra of azobenzenes simulated with time-dependent density functional theory
✍ 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