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Hybrid QM/MM molecular dynamics simulations for an ionic SN2 reaction in the supercritical water: OH- + CH3Cl -> CH3OH + Cl-

Takumi Hori, Hideaki Takahashi, Tomoshige Nitta. Hybrid QM/MM molecular dynamics simulations for an ionic SN2 reaction in the supercritical water: OH- + CH3Cl -> CH3OH + Cl-. Journal of Computational Chemistry, 24(2):209-221, 2003. [doi]

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