3 papers
physics.chem-ph2026
A self-adaptive tube restraint for free-energy calculations along path collective variables
Radu A. Talmazan, Cheng Giuseppe Chen, Chenyu Tang +1
Path collective variables (PCVs) reduce a high-dimensional transition to a progress coordinate, s, and an orthogonal distance, z. Computing the free energy along s often requires r…
cond-mat.stat-mech2025
From Static Pathways to Dynamic Mechanisms: A Committor-Based Data-Driven Approach to Chemical Reactions
Radu A. Talmazan, Christophe Chipot
As computational chemistry methods evolve, dynamic effects have been increasingly recognized to govern chemical reaction pathways in both organic and inorganic systems. Here, we in…
physics.comp-ph2025
Following the Committor Flow: A Data-Driven Discovery of Transition Pathways
Cheng Giuseppe Chen, Chenyu Tang, Alberto MegÃas +4
The discovery of transition pathways to unravel distinct reaction mechanisms and, in general, rare events that occur in molecular systems is still a challenge. Recent advances have…