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Vibrational mode analysis for the multichannel reaction of CH3Cl + OH

โœ Scribed by Fahimeh Shojaie; Maryam Dehestani


Book ID
112185580
Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
919 KB
Volume
112
Category
Article
ISSN
0020-7608

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Hybrid QM/MM molecular dynamics simulati
โœ Takumi Hori; Hideaki Takahashi; Tomoshige Nitta ๐Ÿ“‚ Article ๐Ÿ“… 2002 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 317 KB

A hybrid real space quantum mechanical/molecular mechanical (RS-QM/MM) method has been applied to an ionic S(N)2 reaction (OH- + CH3Cl --> CH3OH + Cl-) in water solution to investigate dynamic solvation effects of the supercritical water (SCW) on the reaction. It has been demonstrated that the appro