Journal ArticleDOI
Expanded Theory of H- and J-Molecular Aggregates: The Effects of Vibronic Coupling and Intermolecular Charge Transfer.
TLDR
This review outlines advances made in understanding the relationship between aggregate structure and photophysics when vibronic coupling and intermolecular charge transfer are incorporated.Abstract:
The electronic excited states of molecular aggregates and their photophysical signatures have long fascinated spectroscopists and theoreticians alike since the advent of Frenkel exciton theory almost 90 years ago. The influence of molecular packing on basic optical probes like absorption and photoluminescence was originally worked out by Kasha for aggregates dominated by Coulombic intermolecular interactions, eventually leading to the classification of J- and H-aggregates. This review outlines advances made in understanding the relationship between aggregate structure and photophysics when vibronic coupling and intermolecular charge transfer are incorporated. An assortment of packing geometries is considered from the humble molecular dimer to more exotic structures including linear and bent aggregates, two-dimensional herringbone and “HJ” aggregates, and chiral aggregates. The interplay between long-range Coulomb coupling and short-range charge-transfer-mediated coupling strongly depends on the aggregate ...read more
Citations
More filters
Journal ArticleDOI
Aggregation-Induced Emission (AIE): A Historical Perspective.
TL;DR: This Essay discusses the AIE phenomenon from a broader perspective, with an emphasis on early observations related to AIE made long before the term was coined, with a focus on cyanine dyes such as thiazole orange or its dimers.
Journal ArticleDOI
Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials.
Tammie Nelson,Alexander J. White,Josiah A. Bjorgaard,Andrew E. Sifain,Andrew E. Sifain,Yu Zhang,Benjamin Nebgen,Sebastian Fernandez-Alberti,Dmitry Mozyrsky,Adrian E. Roitberg,Sergei Tretiak +10 more
TL;DR: This Review will describe recent theoretical advances including treatment of electronic decoherence in surface-hopping methods, the role of solvent effects, trivial unavoided crossings, analysis of data based on transition densities, and efficient computational implementations of these numerical methods.
Journal ArticleDOI
Machine Learning for Electronically Excited States of Molecules.
TL;DR: In this article, a review of machine learning for excited states of molecules is presented, focusing on not only how machine learning is employed to speed up such excited-state simulations but also how this branch of artificial intelligence can be used to advance this exciting research field in all its aspects.
Journal ArticleDOI
Charge Separation from an Intra-Moiety Intermediate State in the High-Performance PM6:Y6 Organic Photovoltaic Blend
TL;DR: It is reported that the hole transfer channel of photocharge generation is mediated by an intra-moiety excited state in a blend of donor polymer PM6 and NFA Y6 using broadband transient absorption (TA) spectroscopy, suggesting that manipulating the interplay between intra-Moiety and interfacial excited species can provide a promising route for further improving device performance.
Journal ArticleDOI
Molecular polaritons for controlling chemistry with quantum optics
TL;DR: The basic physical principles and consequences of strong light-matter coupling common to molecular ensembles embedded in UV-visible or infrared cavities are described and the competition between the collective cooperative dipolar response of a molecular ensemble and local dynamical processes that molecules typically undergo are discussed.
References
More filters
Journal ArticleDOI
On the lineshapes of vibronically resolved molecular aggregate spectra. application to pseudoisocyanin (PIC)
TL;DR: In this article, a theory for the lineshapes of the individual vibronic transitions is developed based on an effective transfer related to the vibronic bands and corresponding spectral transforms to provide the profiles.
Journal ArticleDOI
Experimental and theoretical study of temperature dependent exciton delocalization and relaxation in anthracene thin films.
Tai-Sang Ahn,Astrid M. Müller,Rabih O. Al-Kaysi,Frank C. Spano,Joseph E. Norton,David Beljonne,Jean-Luc Brédas,Christopher J. Bardeen +7 more
TL;DR: The results show that the spectroscopy of polyacene solids can be analyzed in a self-consistent fashion to obtain information about electronic delocalization and domain sizes, and suggest that exciton coherence can play an important role in both radiative and nonradiative decay channels in these materials.
Journal ArticleDOI
Decoherence of excitons in multichromophore systems: thermal line broadening and destruction of superradiant emission.
TL;DR: The results indicate that the much debated steep rise of the fluorescence lifetime of pseudoisocyanine aggregates above 40 K results from the fact that this coherence length drops below the localization length imposed by static disorder.
Journal ArticleDOI
Temperature dependent fluorescence in disordered Frenkel chains: Interplay of equilibration and local band-edge level structure
TL;DR: This work model the optical dynamics in linear Frenkel exciton systems governed by scattering on static disorder and lattice vibrations and calculates the temperature dependent fluorescence spectrum and lifetime.
Journal ArticleDOI
Exciton-vibrational coupling in molecular aggregates: Electronic versus vibronic dimer
TL;DR: In this article, the influence of exciton-vibrational coupling on the energy level structure, oscillator strength, and relaxation dynamics is investigated for two different excitonic dimer models.