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Structure and UV−Vis Spectrum of C 60 Fullerene in Ethanol: A Sequential Molecular Dynamics/Quantum Mechanics Study

✍ Scribed by Malaspina, Thaciana; Fileti, Eudes E.; Rivelino, Roberto


Book ID
120550321
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
351 KB
Volume
111
Category
Article
ISSN
0022-3654

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Structure and dynamics of methanol in wa
✍ Syed Tarique Moin; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 169 KB 👁 2 views

## Abstract An __ab initio__ quantum mechanical charge field molecular dynamics simulation was carried out for one methanol molecule in water to analyze the structure and dynamics of hydrophobic and hydrophilic groups. It is found that water molecules around the methyl group form a cage‐like struct