D. Laria

Electron proton-coupled transfers in [NH4][H3N]n (n = 1, 2) Rydberg clusters: A machine learning-path integral study.

Using a combination of path-integral molecular dynamics and machine-learning techniques, we investigate the structure, energetics, and proton-transfer isomerizations in small Rydberg complexes of the form [NH4][NH3]n (n = 1, 2), at temperatures near T = 50 K. In both clusters, the unpaired negative charge resides predo...