Researchab initiowater clustersroaming reactionsmachine learning
Hydrogen-Atom Roaming Reveals New Water Reactivity
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5.7
A study posted to arXiv on March 13, 2026 reports the discovery of hydrogen-atom roaming reactions in water clusters using high-precision ab initio calculations. Interpretable machine-learning analysis identifies the reactant dipole moment as the switch controlling roaming initiation, while polarizability, spin population, and hydrogen charge distribution determine barrier properties, establishing a new intrinsic reaction class in water.
Scoring Rationale
Novel computational discovery with practical mechanistic insights, limited by single-source preprint status and cluster-scale scope.
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