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Intercalation of Dimethyl Carbonate, Diethyl Carbonate and Ethylene Carbonate into Vanadyl Phosphate

✍ Scribed by Ludvík Beneš; Klára Melánová; Vítězslav Zima; Jan Svoboda; Miloslav Kincl


Book ID
106388659
Publisher
Springer Netherlands
Year
2005
Tongue
English
Weight
250 KB
Volume
54
Category
Article
ISSN
0923-0750

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✍ Jean-Christophe Soetens; Claude Millot; Bernard Maigret; Imre Bakó 📂 Article 📅 2001 🏛 Elsevier Science 🌐 English ⚖ 574 KB

Molecular Dynamics simulations of pure ethylene carbonate, propylene carbonate and dimethyl carbonate have been carried out at different temperatures in the liquid phase. The all atom OPLS parameters are used to describe van der Waais interactions and the atomic charges are obtained from ab initio 6