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Browsing Research Articles (Chemistry) by Subject "PCM"

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Density functional theory and isodesmic reaction based prediction of four stepwise protonation constants, as log KH(n), for nitrilotriacetic acid. The importance of a kind and protonated form of a reference molecule used

Cukrowski, Ignacy; Govender, Krishna Kuben (American Chemical Society, 2010-02)

An explicit application of isodesmic reaction (a proton exchange between the studied and structurally similar reference molecule), where the free energy change of the protonation reaction in water was obtained using the ...

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