About this Chemistry article
Density-functional Study of the Sign Preference of the Binding of 1-Propanol to Tungsten Oxide Seed Particles by Kai Ruusuvuori; Theo Kurtén; Ismael K. Ortega; Ville Loukonen; Martta Toivola; Markku Kulmala; Hanna Vehkamäki is a Chemistry article available to read on EtoBox.
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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- Author
- Kai Ruusuvuori; Theo Kurtén; Ismael K. Ortega; Ville Loukonen; Martta Toivola; Markku Kulmala; Hanna Vehkamäki
- Publisher
- Elsevier ; Elsevier BV; Publons (ISSN 2210-271X)
- Published
- 2011
- Language
- EN
- Field
- Chemistry (Physical Sciences)