560 citations · 3.5k across the 52 of their papers we have counts for
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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…
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…
AENET-LAMMPS and AENET-TINKER: Interfaces for Accurate and Efficient Molecular Dynamics Simulations with Machine Learning Potentials
Michael S. Chen, Tobias Morawietz, Hideki Mori +2
Machine learning potentials (MLPs) trained on data from quantum-mechanics based first-principles methods can approach the accuracy of the reference method at a fraction of the comp…