Protein structure refinement to improve a template‐based model (green) toward the native structure (red) continues to be a challenging computational problem.

Photo‐induced charge separation via either electron or hole transfer, followed by interfacial electron‐hole recombination.

Sudden vector projection (SVP) values of the projections of reactant and product normal mode vectors onto the reaction coordinate at the transition state for the prototypical H + H2O ↔ H2 + OH reaction and its calculated differential cross section (DCS).