Junwei Lucas Bao

High-Fidelity Surrogate Framework for Rapid Solvation of Gas-Phase and Interfacial Reaction Potential Energy Surfaces.

Solvent can reorganize reaction paths and barriers, but bringing those effects into mechanistic calculations remains expensive, because every image in a solvated climbing-image nudged elastic band search requires a new self-consistent reaction-field calculation. Here, we present a high-fidelity surrogate framework that...