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Density-functional study of the sign preference of the binding of 1-propanol to tungsten oxide seed particles

✍ Scribed by Kai Ruusuvuori; Theo Kurtén; Ismael K. Ortega; Ville Loukonen; Martta Toivola; Markku Kulmala; Hanna Vehkamäki

Publisher
Elsevier
Year
2011
Tongue
English
Weight
589 KB
Volume
966
Category
Article
ISSN
2210-271X

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✦ Synopsis

The binding of 1-propanol to neutral and singly charged tungsten oxide seed particles was studied using quantum chemical methods. Three different density functionals and three basis sets were employed, and the results were compared with each other as well as with results previously published by other groups. Our results implicate a positive sign preference for all studied tungsten oxide species. Molecular structures obtained for pure tungsten oxide show good agreement with previous results.

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