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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3 Pith papers cite this work, alongside 1,135 external citations. Polarity classification is still indexing.
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An ontology-aligned framework for atomistic simulations that integrates over 750,000 triples to enable interoperable data querying and automated provenance tracking.
Transition path sampling serves as an active learning engine to build machine-learned potentials accurate in barrier regions, enabling discovery of multiple protonation mechanisms in CO2 reduction on copper.
citing papers explorer
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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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Ontology-based knowledge graph infrastructure for interoperable atomistic simulation data
An ontology-aligned framework for atomistic simulations that integrates over 750,000 triples to enable interoperable data querying and automated provenance tracking.
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Discovering Reaction Mechanisms with Transition Path Sampling-Based Active Learning of Machine-Learned Potentials
Transition path sampling serves as an active learning engine to build machine-learned potentials accurate in barrier regions, enabling discovery of multiple protonation mechanisms in CO2 reduction on copper.