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Molecular Dynamics Study of [2]Rotaxanes: Influence of Solvation and Cation on Co-conformation.

โœ Scribed by Xavier Fradera; Manuel Marquez; Bradley D. Smith; Modesto Orozco; F. Javier Luque


Publisher
John Wiley and Sons
Year
2003
Weight
50 KB
Volume
34
Category
Article
ISSN
0931-7597

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โœ Gerhard Bischof; Alexander Silbernagl; Kersti Hermansson; Michael Probst ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 265 KB ๐Ÿ‘ 2 views

Molecular dynamics simulations of clusters of Li q and Be 2q cations with up to 12 water molecules were performed calculating the particle trajectories using HartreeแސFock-derived forces. It was found that independent of the starting configuration tetrahedral clusters are obtained in less than 1 ps.