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
Supramolecular Electronic Coupling in Chiral Oligothiophene Nanostructures
Sebastian Westenhoff,Agnese Abrusci,W. J. Feast,Oliver Henze,Afm Kilbinger,Aphj Albert Schenning,Carlos Silva +6 more
TL;DR: In this paper, a series of three functionalized oligothiophenes that have been previously shown to self-assemble into chiral supramolecular stacks in semipolar solvents were investigated, by means of time-integrated and time-resolved spectroscopy.
Journal ArticleDOI
Reconsideration of the electroabsorption spectra of the tetracene and pentacene crystals
TL;DR: In this article, the authors used the Hamilton R factors to assess further refinements of the fit and suggested the existence of an additional charge transfer (CT) band in the tetracene spectrum, located at 2.77 eV.
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Excitation shifts of parallel conjugated polymers due to π‐electron dispersion forces
TL;DR: In this paper, a method was developed to evaluate second-order corrections involving π-electron dispersion forces, with exact Pariser-Parr-Pople states of isolated segments as zeroth-order functions.
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On the origin of matrix elements for electronic excitation (energy) transfer
TL;DR: In this paper, the origin of electronic energy transfer between two chromophores (D and A) was explored further for several molecular situations that may be encountered in experiment, such as nonoverlapping active-space orbitals of the D and A chromophore, forbidden electronic excitations for both chromogores, and an allowed and a forbidden Electronic excitation for the D, A, respectively.
Journal ArticleDOI
Structural and quantum chemical analysis of exciton coupling in homo- and heteroaggregate stacks of merocyanines
TL;DR: Quantum chemical analysis based on an extension of Kasha's exciton theory appropriately describes the absorption properties of both types of stacks revealing strong exciton coupling also between different chromophores within the heteroaggregate.