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. Author manuscript; available in PMC: 2010 Dec 1.
Published in final edited form as: J Phys Chem B. 2007 Feb 1;111(4):720–730. doi: 10.1021/jp066478s

Figure 2.

Figure 2

Reaction pathway for urea decomposition via elimination of ammonia with one H2O assisting the H-shuttling: (a) PDDG results for the gas-phase reaction (red curve) and with GB/SA hydration (blue curve); QM/MM/FEP reaction profiles (b) for the first step of the reaction (TS structures are shown in Figure 3), and (c) for the final NH3 departure.