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    Hydration effects on the reaction with an open-shell transition state: QM/MM-ER study for the dehydration reaction of alcohol in hot water

    The reaction mechanism for the dehydration of 1,4-butanediol in hot water has been investigated by means of the hybrid quantum mechanical/molecular mechanical approach combined with the theory of energy repres...

    Hideaki Takahashi, Fumihiro Miki, Hajime Ohno… in Journal of Mathematical Chemistry (2009)