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
A molecular dynamics/EVB study of an SN2 reaction in water clusters
β Scribed by Katherine V. Nelson; Ilan Benjamin
- Book ID
- 108109146
- Publisher
- Elsevier Science
- Year
- 2010
- Tongue
- English
- Weight
- 429 KB
- Volume
- 492
- Category
- Article
- ISSN
- 0009-2614
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