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Silica glass structure generation for ab initio calculations using small samples of amorphous silica

✍ Scribed by Van Ginhoven, Renée; Jónsson, Hannes; Corrales, L.

Book ID
115492108
Publisher
The American Physical Society
Year
2005
Tongue
English
Weight
982 KB
Volume
71
Category
Article
ISSN
1098-0121

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📜 SIMILAR VOLUMES

Silanol as a model for the free hydroxyl
Silanol as a model for the free hydroxyl of amorphous silica: Ab initio calculations of the interaction with formaldehyde
✍ P. Ugliengo; V.R. Saunders; E. Garrone 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 575 KB

Literature vibrational data concerning the interaction of formaldehyde with the isolated hydroxyl of amorphous silica are compared with the results of ab initio calculations by both the Hartree-Fock and correlated through perturbative technique (MP2 and MP3). Silanol H$iOH is chosen to mimic the sil