2 papers
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…
physics.chem-ph2025
Water is a superacid at extreme thermodynamic conditions
Thomas Thévenet, Axel Dian, Alexis Markovits +3
The chemical behavior of water under extreme pressures and temperatures lies at the heart of processes shaping planetary interiors, influences the deep carbon cycle, and underpins…