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Complete Structural Characterization of Metallacyclic Complexes in Solution-Phase Using Simultaneously X-ray Diffraction and Molecular Dynamics Simulation

✍ Scribed by Megyes, Tünde; Bálint, Szabolcs; Bakó, Imre; Grósz, Tamás; Pálinkás, Gábor


Book ID
126933445
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
699 KB
Volume
130
Category
Article
ISSN
0002-7863

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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