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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 Thomas Major
Published in:
J. Comput. Chem. (2007)
Keyphrases
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information systems
monte carlo
transfer learning
numerical simulations
knowledge transfer
data sets
neural network
shortest path
experimental data
endpoints
cross domain
average error
water level
clinical setting
rms error
multimedia learning environment