Causal analysis of water MD simulations shows translational motions drive orientational dynamics in supercooled HDL but remain decoupled at ambient conditions, revealing an emergent arrow of time in fluctuation couplings.
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Machine-learned PES molecular dynamics of energized CF₃CHOO reveal multiple non-statistical decomposition pathways, predicting a 14% yield of HFC-23 (CHF₃), qualitatively agreeing with experimental measurements.
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Causality in Liquid Water as a Hallmark of Emergent Glassy Dynamics
Causal analysis of water MD simulations shows translational motions drive orientational dynamics in supercooled HDL but remain decoupled at ambient conditions, revealing an emergent arrow of time in fluctuation couplings.
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Reaction Pathway Detection using Machine-Learned Energy Potentials -- Decomposition of Energized CF$_3$CHOO
Machine-learned PES molecular dynamics of energized CF₃CHOO reveal multiple non-statistical decomposition pathways, predicting a 14% yield of HFC-23 (CHF₃), qualitatively agreeing with experimental measurements.