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- W2047221497 abstract "Optimal structures, interaction energies, harmonic and anharmonic vibrational frequencies, and NMR chemical shifts of the dimers LA···H2O and trimers LA···(H2O)2 (where LA is lactic acid) have been determined from the second-order Møller-Plesset perturbation theory and B3LYP with the aug-cc-pVDZ calculations. The nature of the pairwise and nonadditive three-body interactions was investigated by the SAPT method. As revealed by SAPT analysis, the main two-body binding contributions in the LA···H2O dimers and LA···(H2O)2 trimers result from a delicate balance of the attractive and repulsive terms. The three-body nonadditivity for LA···(H2O)2 is stabilizing and dominated by the exchange and induction effects but small." @default.
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- W2047221497 date "2010-03-01" @default.
- W2047221497 modified "2023-09-27" @default.
- W2047221497 title "Theoretical Study of the Lactic Acid−Water System: Importance of Two- and Three-Body Interactions" @default.
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- W2047221497 doi "https://doi.org/10.1021/jp911927f" @default.
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