Pei-Pei Zhang

Accessing Free-Energy Barriers from Unbiasing Dynamics: Delocalized Transition States in Heterogeneous Catalysis

Accurate determination of free-energy barriers remains a central challenge in heterogeneous catalysis. Conventional approaches rely on static potential-energy surfaces or biased molecular dynamics, which often underestimate entropic contributions and distort the true transition-state character. Here we introduce Scre...