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Density functional study of the interaction of Cu+ ion-exchanged zeolites with H2O and SO2 molecules

✍ Scribed by Anibal Sierraalta; Aleida Bermudez; Marcos Rosa-Brussin


Book ID
108211408
Publisher
Elsevier Science
Year
2005
Tongue
English
Weight
371 KB
Volume
228
Category
Article
ISSN
1381-1169

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Interaction of Cu+ and Cu2+ ions with Ξ±-
✍ Tiziana Marino; Nino Russo; Marirosa Toscano πŸ“‚ Article πŸ“… 2002 πŸ› John Wiley and Sons 🌐 English βš– 207 KB

## Abstract The Cu^+^ and Cu^2+^ preferred binding sites on α‐alanine and their affinity values for this amino acid were determined at the density functional level using three different hybrid exchange correlation potentials and the 6–311++G\*\* basis set. The results demonstrated that the two ions