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Density functional theory study of phase IV of solid hydrogen

✍ Scribed by Pickard, Chris J.; Martinez-Canales, Miguel; Needs, Richard J.

Book ID
111886115
Publisher
The American Physical Society
Year
2012
Tongue
English
Weight
939 KB
Volume
85
Category
Article
ISSN
1098-0121

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Gas-phase acidity of D-glucose. A densit
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✍ Jean-Yves Salpin; Jeanine Tortajada πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 758 KB

## Abstract The gas‐phase acidity of D‐glucopyranose was studied by means of B3LYP calculations combined with 6–31G(d,p) or 6–31+G(d,p) standard basis sets. For each anomer, deprotonation of the various primary and secondary hydroxyl groups was considered. As in solution, the anomeric hydroxyl is f