"Combined QM/MM and path integral simulations of kinetic isotope effects in ..."

Jiali Gao, Kin-Yiu Wong, Dan Thomas Major (2007)

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DOI: 10.1002/JCC.20810

access: closed

type: Journal Article

metadata version: 2023-11-10

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Jiali Gao, Kin-Yiu Wong, Dan Thomas Major:
Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water. J. Comput. Chem. 29(4): 514-522 (2007)

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