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Vibrational Analysis of Amino Acids and Short Peptides in Hydrated Media. I. L-glycine and L-leucine

✍ Scribed by Derbel, Najoua; Hernández, Belén; Pflüger, Fernando; Liquier, Jean; Geinguenaud, Frédéric; Jaïdane, Nejmeddine; Ben Lakhdar, Zohra; Ghomi, Mahmoud


Book ID
121475190
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
160 KB
Volume
111
Category
Article
ISSN
0022-3654

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DFT study of geometrical and vibrational
✍ M. Nsangou 📂 Article 📅 2011 🏛 Elsevier 🌐 English ⚖ 433 KB

Geometry optimization at the B3LYP/6-31++G Ã level of calculation have been undertaken on clusters containing L-Threonine (L-Thr) or L-serine (L-Ser) surrounded by seven water molecules. This first step has been followed by the calculation of the harmonic vibrational modes. The comparison of the str