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Thermophysical Properties of the Novel 2D Materials Graphene and Silicene: Insights from Ab-initio Calculations

โœ Scribed by Gori, Paola; Pulci, Olivia; Vollaro, Roberto de Lieto; Guattari, Claudia


Book ID
122278239
Publisher
Elsevier
Year
2014
Weight
349 KB
Volume
45
Category
Article
ISSN
1876-6102

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Insights from ab initio quantum chemical
โœ Josรฉ S. Duca; Vincent S. Madison ๐Ÿ“‚ Article ๐Ÿ“… 2005 ๐Ÿ› Wiley (John Wiley & Sons) ๐ŸŒ English โš– 136 KB

## Abstract Ab initio calculations were employed to compute pKa values and tautomer properties of a series of substituted pyrazolopyridines. The results show that the neutral 1H tautomer predominates, but upon protonation this proton migrates to give the preferred charged [2H,7H] tautomer. The basi