ArticleJournal of chemical theory and computation2020
Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics.
Article in Journal of chemical theory and computation, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- The Newton-X platform for mixed quantum-classical dynamics.Physical chemistry chemical physics : PCCP · 2026Article
- Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics.The journal of physical chemistry. A · 2025Review
- Selecting Initial Conditions for Trajectory-Based Nonadiabatic Simulations.Accounts of chemical research · 2025Article
- Toward a Correct Description of Initial Electronic Coherence in Nonadiabatic Dynamics Simulations.The journal of physical chemistry letters · 2024Article
- Perspective on Theoretical and Experimental Advances in Atmospheric Photochemistry.The journal of physical chemistry. A · 2024Review
- Deciphering the Influence of Ground-State Distributions on the Calculation of Photolysis Observables.The journal of physical chemistry. A · 2023Article
- Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles.Journal of chemical theory and computation · 2022Article
- A Theoretical Perspective on the Actinic Photochemistry of 2-Hydroperoxypropanal.The journal of physical chemistry. A · 2022Article
- Simulations of molecular photodynamics in long timescales.Philosophical transactions. Series A, Mathematical, physical, and engineering sciences · 2022Article
- Review
- On the Theoretical Determination of Photolysis Properties for Atmospheric Volatile Organic Compounds.The journal of physical chemistry letters · 2020Article
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Authors and funding
1 author.
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Abstract
This paper proposes a method to simulate nonadiabatic dynamics initiated by thermal light, including solar radiation, in the frame of mixed quantum-classical (MQC) methods, like surface hopping. The method is based on the Chenu-Brumer approach, which treats the thermal radiation as an ensemble of coherent pulses. It is composed of three steps: (1) sampling initial conditions from a broad blackbody spectrum, (2) dynamics propagation using conventional methods, and (3) ensemble averaging considering the field and realization time of the pulses. The application of MQC dynamics with pulse ensembles (MQC-PE) to a model system of nucleic acid photophysics showed the emergence of a steady excited-state population. In another test case, modeling retinal photophysics, MQC-PE predicted that although the photoisomerization occurs within 200 fs, it may take tens of microseconds of continuous solar irradiation to photoactivate a single retinal. Such emergent long timescales may impact our understanding of biological and technological phenomena occurring under solar radiation.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.