2 papers
physics.chem-ph2026
Competing Ring-Opening and Hofmann Elimination Pathways in Aqueous TEMPO Catholytes: A First-Principles Study
Line Mouaffac, Maiwenn Souetre, Guillaume Jeanmairet +1
Aqueous redox-flow batteries based on TEMPO derivatives are promising for large-scale energy storage, but their practical use is limited by the chemical instability of the oxidized…
cond-mat.stat-mech2026
Free energies and optimal reaction coordinates via entropy production
Jérémy Diharce, Line Mouaffac, Axel Dian +1
We show through theory and numerical experiments that a straightforward calculation of entropy production on short molecular dynamics trajectories allows estimating free-energy bar…