ArticleJournal of chemical theory and computation2023
Quantum-Classical Protocol for Efficient Characterization of Absorption Lineshape and Fluorescence Quenching upon Aggregation: The Case of Zinc Phthalocyanine Dyes.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed, 17 citations in OpenAlex.
- Exploring the photophysics of dibenzo[Physical chemistry chemical physics : PCCP · 2026Article
- Femto- to microsecond excited-state dynamics of aggregated and monomeric regiopure zinc and copper phthalocyanines.Physical chemistry chemical physics : PCCP · 2026Article
- A Compositionally Tunable Micelle Platform for Integrated Photoacoustic Imaging, Direct Visual Guidance, and Photothermal Therapy of Solid Tumors.ACS applied nano materials · 2026Article
- Diabatization with Electrostatic Embedding for Studying Photophysics in Organic Molecular Crystals.Journal of chemical theory and computation · 2026Article
- Vibronically assisted sub-cycle charge transfer at a non-fullerene acceptor heterojunction.Nature communications · 2026Article
- Investigating the Design of ssPalmO-Derived Lipid Nanoparticles for mRNA Delivery Applications Using Molecular Dynamics Simulations.ACS omega · 2025Article
- Linear Vibronic Coupling Approach for Surface-Enhanced Raman Scattering: Quantifying the Charge-Transfer Enhancement Mechanism.Journal of chemical theory and computation · 2024Article
Corrections and comments
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Authors and funding
14 authors at 7 institutions in 6 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A quantum-classical protocol that incorporates Jahn-Teller vibronic coupling effects and cluster analysis of molecular dynamics simulations is reported, providing a tool for simulations of absorption spectra and ultrafast nonadiabatic dynamics in large molecular photosystems undergoing aggregation in solution. Employing zinc phthalocyanine dyes as target systems, we demonstrated that the proposed protocol provided fundamental information on vibronic, electronic couplings and thermal dynamical effects that mostly contribute to the absorption spectra lineshape and the fluorescence quenching processes upon dye aggregation. Decomposing the various effects arising upon dimer formation, the structure-property relations associated with their optical responses have been deciphered at atomistic resolution.
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Registered trials
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.