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Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case

✍ Scribed by Fabrizio Santoro; Vincenzo Barone; Roberto Improta

Publisher
John Wiley and Sons
Year
2008
Tongue
English
Weight
300 KB
Volume
29
Category
Article
ISSN
0192-8651

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Can TD-DFT calculations accurately descr
Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case
✍ Fabrizio Santoro; Vincenzo Barone; Roberto Improta 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 300 KB

## Abstract By using calculations rooted in the time dependent density functional theory (TD‐DFT) we have investigated how the lowest energy excited states of a face‐to‐face π‐stacked cytosine dimer vary with the intermonomer distance (__R__). The perfomances of different density functionals have b