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- W2806168370 abstract "Abstract Molecular clusters containing the selected highly oxidized molecule (HOM) C10H14O7, 2-Methyl-5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-3-furoic acid, and common trace neutral and ionic atmospheric species, such as H2SO4 , NH3, H2O, methylamine and dimethylamine molecules and airborne HSO4− and NO3− ions, have been investigated using the Density Functional Theory. Optimization of geometries have been conducted at PW91PW91 level using 6-311++G(3df,3pd) basis set. The results have been discussed in terms of structural, energetic, and atmospheric perspectives. It is shown that the C10H14O7 may impact new particle formation by forming stable hydrogen-bonded clusters with ionic and neutral species such as strongly bonded HOM-NO3− organonitrates (ONs) and HOM-HSO4− complexes and, possibly, HOMH2SO4-amine clusters." @default.
- W2806168370 created "2018-06-13" @default.
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- W2806168370 date "2018-08-01" @default.
- W2806168370 modified "2023-10-16" @default.
- W2806168370 title "Clustering of highly oxidized organic acid with atmospheric NO3− and HSO4− ions and neutral species: Thermochemistry and implications to new particle formation" @default.
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- W2806168370 doi "https://doi.org/10.1016/j.cplett.2018.05.080" @default.
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