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- W4231528081 abstract "In this study, the fragmentation processes of deprotonated aspartic acid to eliminate CO2, NH3, and H2O were investigated by a quantum-mechanism computation at the B3LYP/6-311++G(2df,2pd) and MP2/6-31+G(d,p) levels of theory. By constructing the fragmentation reaction potential energy profile using the Gibbs free energies and enthalpies of the located stationary points, we explored both the preferred dissociation pathways and the product distribution. Furthermore, the thermal energy correction to key stationary points was computed to evaluate the temperature dependences of the dominant reaction channels and product distribution. Additionally, the similarities and differences between the present theoretical investigation and available experiment were discussed in detail." @default.
- W4231528081 created "2022-05-12" @default.
- W4231528081 date "2019-04-01" @default.
- W4231528081 modified "2023-09-25" @default.
- W4231528081 title "WISAG Hygieneradar 2018" @default.
- W4231528081 doi "https://doi.org/10.1016/j.khinf.2019.03.004" @default.
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