ArticleNature communications2025
Machine learning photodynamics decode multiple singlet fission channels in pentacene crystal.
Article in Nature communications, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Artificial Intelligence-Driven Inverse Design of Singlet Fission Candidates in the Acene family.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Understanding the photochemistry of a crystalline push-pull norbornadiene photoswitch.Chemical science · 2026Article
- Gradients not needed: ML-driven propagation of nonadiabatic molecular dynamics without reference gradients.Chemical science · 2026Article
- Controlling the fate of two triplet states: solid-state annihilator design for photon upconversion.Chemical science · 2026Review
- Generative design of singlet fission materials leveraging a fragment-oriented database.Chemical science · 2025Article
- Machine learning for nonadiabatic molecular dynamics: best practices and recent progress.Chemical science · 2025Review
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
Crystalline pentacene is a model solid-state light-harvesting material because its quantum efficiencies exceed 100% via ultrafast singlet fission. The singlet fission mechanism in pentacene crystals is disputed due to insufficient electronic information in time-resolved experiments and intractable quantum mechanical calculations for simulating realistic crystal dynamics. Here we combine a multiscale multiconfigurational approach and machine learning photodynamics to understand competing singlet fission mechanisms in crystalline pentacene. Our simulations reveal coexisting charge-transfer-mediated and coherent mechanisms via the competing channels in the herringbone and parallel dimers. The predicted singlet fission time constants (61 and 33 fs) are in excellent agreement with experiments (78 and 35 fs). The trajectories highlight the essential role of intermolecular stretching between monomers in generating the multi-exciton state and explain the anisotropic phenomenon. The machine-learning-photodynamics resolved the elusive interplay between electronic structure and vibrational relations, enabling fully atomistic excited-state dynamics with multiconfigurational quantum mechanical quality for crystalline pentacene.
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Registered trials
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