30 citations · 60 across the 5 of their papers we have counts for
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physics.chem-ph2021★ 7 cited
Characterizing and contrasting structural proton transport mechanisms in azole hydrogen bond networks using ab initio molecular dynamics
Austin O. Atsango, Mark E. Tuckerman, Thomas E. Markland
Imidazole and 1,2,3-triazole are promising hydrogen-bonded heterocycles that conduct protons via a structural mechanism and whose derivatives are present in systems ranging from bi…
physics.chem-ph2021★ 30 cited
Elucidating the proton transport pathways in liquid imidazole with first-principles molecular dynamics
Zhuoran Long, Austin O. Atsango, Joseph A. Napoli +2
Imidazole is a promising anhydrous proton conductor with a high conductivity comparable to that of water at a similar temperature relative to its melting point. Previous theoretica…