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
Monolayer Assemblies of Dyes to Study the Role of Thermal Collisions in Energy Transfer
Dietmar Möbius,Hans Kuhn +1 more
TL;DR: In this paper, the energy transfer from an oxacyanine to a thiacyanines dye was investigated in monolayer assemblies and the spectral distributions of the fluorescence of the donor and the absorption of the acceptor were equally well matched at low and high temperatures.
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Low temperature optical absorption of polycrystalline thin films of α-quaterthiophene, α-sexithiophene and α-octithiophene, three model oligomers of polythiophene
TL;DR: In this paper, the spectral properties of polycrystalline thin films of three conjugated oligothiophenes (quaterthiophene (α-4T), sexithiophene(α-6T), and octithiopane(α)-8T) have been studied over the temperature range 14-300 K.
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Charge Transport Physics of High‐Mobility Molecular Semiconductors
TL;DR: In this article, the authors focus on the charge-transport physics of high-mobility organic semiconductors at a molecular level and discuss some of the main competing factors that govern charge transport in these materials and present theoretical approaches that have been developed to describe systems in which moderately strong intermolecular electronic interactions and strong electron-phonon interactions are present.
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Pump-Probe Spectroscopy and the Exciton Delocalization Length in Molecular Aggregates
TL;DR: In this article, the authors compared the delocalization length obtained through heuristic arguments from the spectral separation between the bleaching and the one-to-two-exciton induced absorption features in this spectrum to the length obtained from the participation ratio at the J band center.
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The fundamental photophysics of conjugated oligomer herringbone aggregates
TL;DR: In this article, the photophysical properties of defect-free herringbone aggregates of π-conjugated oligomers were investigated theoretically using a two-particle basis set consisting of vibronic excitons and coupled vibronic-vibrational activations.