Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water

Jiali Gao, Kin-Yiu Wong, Dan T. Major. Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water. Journal of Computational Chemistry, 29(4):514-522, 2007. [doi]

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