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Proton transport mechanism of imidazole, triazole and phosphoric acid mixtures from ab initio molecular dynamics simulations

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Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP05735C, Paper
Swagata Pahari, Sudip Roy
We have performed first principles molecular dynamics simulations to elucidate the mechanism and role of 1,2,3-triazole in proton transport while it is mixed with phosphoric acid (PA) and a phosphoric acid imidazole mixture.
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