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Ab initio Molecular Dynamics Simulations of Biologically Relevant Systems

โœ Scribed by Alessandra Magistrato; Paolo Carloni


Publisher
John Wiley and Sons
Year
2007
Weight
11 KB
Volume
38
Category
Article
ISSN
0931-7597

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One-Dimensional Intercalation Compound 2
โœ Eliseo Ruiz; Michael C. Payne ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 272 KB ๐Ÿ‘ 3 views

The bonding and dynamic behavior of the one-dimensional intercalation compound 2 HgS ยดSnBr 2 and its solid-state precursors HgS and SnBr 2 have been analyzed by means of pseudopotential plane wave calculations. Molecular dynamics simulations for the cinnabar HgS structure show large fluctuations of