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Intramolecular proton transfer in 2-(2′-hydroxyphenyl)benzoxazole: the reliability of ab initio calculations on simplified structures

✍ Scribed by A Fernández-Ramos; J Rodrı́guez-Otero; M.A Rı́os; J Soto


Book ID
114143618
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
228 KB
Volume
489
Category
Article
ISSN
0166-1280

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Ab initio Calculation on Atomic Structur
✍ Qiang Wang; C.G. Pantano; J.F. Annett 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 136 KB 👁 2 views

The atomic structure and structural stabilities of silicon oxycarbide SiO x C y phase formed at the SiC/SiO 2 interface were studied using ab initio pseudopotential method. The total energies and the cohesive energies of the SiO x C y at different composition: SiC, SiO 1/4 C 3/4 , SiO 1/2 C 1/2 , Si