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
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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
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Journal ArticleDOI
Analysis of the UV/Vis and CD spectral line shapes of carotenoid assemblies: spectral signatures of chiral H-aggregates.
TL;DR: Analytical expressions for the absorption and CD spectra are presented, highlighting the spectral signatures of weakly coupled H (and J)-aggregation arising from distortions in the single-molecule Franck-Condon progression.
Journal ArticleDOI
Ultrafast Exciton Self-Trapping upon Geometry Deformation in Perylene-Based Molecular Aggregates.
Alexander Schubert,Volker Settels,Wenlan Liu,Frank Würthner,Christoph Meier,Reinhold F. Fink,Stefan Schindlbeck,Stefan Lochbrunner,Bernd Engels,Volker Engel +9 more
TL;DR: Femtosecond time-resolved experiments demonstrate that the photoexcited state of perylene tetracarboxylic acid bisimide aggregates in solution decays nonradiatively on a time-scale of 215 fs.
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Interference between Coulombic and CT-mediated couplings in molecular aggregates: H- to J-aggregate transformation in perylene-based π-stacks.
TL;DR: Vibronic spectral signatures are developed for integrated Frenkel/CT systems in both the perturbative and resonance regimes and are applied to the reversible H to J-aggregate transformations recently observed in several perylene bisimide systems.
Journal ArticleDOI
Vibronic Enhancement of Algae Light Harvesting
TL;DR: In this article, two-dimensional electronic spectroscopy was used to quantify the vibronic mixing among the light-absorbing molecules of a light-harvesting complex from cryptophyte algae.
Journal ArticleDOI
Energy transfer in monolayers with cyanine dye Sheibe aggregates
Dietmar Möbius,Hans Kuhn +1 more
TL;DR: In this article, a simple model of the excited state is discussed based on a coherent exciton extending over a certain domain, where the exciton moves over the aggregate, occasionally reaching the vicinity of an acceptor molecule.