Drift-React produces full minimum energy pathways for reactions in a single step via SE(3) drifting fields, matching TS accuracy of iterative models with orders-of-magnitude speedup on Transition1x and Halo8 datasets.
The path of chemical reactions - the IRC approach.Accounts of Chemical Research, 14(12):363–368, December 1981
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Suppressed quantum chaos at the transition state enhances tunneling in H3+ and H5+ formation, quantified by a new fragility index derived from adiabatic gauge potential slopes.
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Drift-React: One-step Generation of Reaction Pathways via SE(3) Drifting Fields
Drift-React produces full minimum energy pathways for reactions in a single step via SE(3) drifting fields, matching TS accuracy of iterative models with orders-of-magnitude speedup on Transition1x and Halo8 datasets.
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Chaos Gated Tunneling Drives Molecular Reactivity in Astrophysical Environments
Suppressed quantum chaos at the transition state enhances tunneling in H3+ and H5+ formation, quantified by a new fragility index derived from adiabatic gauge potential slopes.