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.
The Journal of Physical Chemistry Letters , author=
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An information-theoretic DII framework extracts low-dimensional nuclear modes governing conical intersection access and non-radiative decay from high-dimensional nonadiabatic dynamics simulations across multiple molecular systems.
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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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An information-theoretic DII framework extracts low-dimensional nuclear modes governing conical intersection access and non-radiative decay from high-dimensional nonadiabatic dynamics simulations across multiple molecular systems.