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Density-functional study of hydration of ammonium in water clusters

✍ Scribed by Brugé, Filippo; Bernasconi, Marco; Parrinello, Michele


Book ID
121301556
Publisher
American Institute of Physics
Year
1999
Tongue
English
Weight
623 KB
Volume
110
Category
Article
ISSN
0021-9606

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Density functional study of small molybd
✍ Reinaldo Pis Diez 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 178 KB 👁 2 views

Small molybdenum clusters up to the tetramer are investigated within the framework of the density functional theory. Both the geometry and the spin state are optimized for the dimer, trimer, and the tetramer. Moreover, all those calculations are followed by a vibrational analysis to discriminate bet