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…
physics.chem-ph2026
The Angular Localization Function (ALF): a practical tool to measure solvent angular order with Molecular Density Functional Theory
Maïwenn Souetre, Benjamin Rotenberg, Guillaume Jeanmairet
Molecular density functional theory is a powerful technique for efficiently computing the spatially and orientationally dependent equilibrium density of a molecular solvent around…