18 citations · 18 across the 3 of their papers we have counts for
3 papers
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…
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…
Optimal reaction coordinates and kinetic rates from the projected dynamics of transition paths
Line Mouaffac, Karen Palacio-Rodriguez, Fabio Pietrucci
Finding optimal reaction coordinates and predicting accurate kinetic rates for activated processes are two of the foremost challenges of molecular simulations. We introduce an algo…