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
Determining the spatial coherence of excitons from the photoluminescence spectrum in charge-transfer J-aggregates
TL;DR: In this article, it was shown that S R remains a highly accurate measure of coherence for systems characterized by significant charge transfer interactions (e.g. conjugated π-stacked systems).
Journal ArticleDOI
The origin of radiative emission of quaterthiophene ultra-thin films
F. Meinardi,A. Borghesi,Michele Cerminara,Adele Sassella,Silvia Tavazzi,R. Tubino,Massimo Gurioli,Andrea Mura,G. Bongiovanni +8 more
TL;DR: The origin of the excited species giving rise to radiative emission in ultra-thin films of quaterthiophene grown on a single crystal by organic molecular beam deposition is investigated in this paper.
Journal ArticleDOI
Circular dichroism spectroscopy of small molecular aggregates: dynamical features and size effects.
TL;DR: Circular dichroism spectra of small molecular aggregates, taking monomer vibrational motion into account, are calculated by employing wave packet propagation techniques to investigate how far this dynamics can be directly extracted from the CD spectra.
Journal ArticleDOI
Model of mixed Frenkel and charge-transfer excitons in donor–acceptor molecular crystals: investigation of vibronic spectra
TL;DR: In this article, the authors considered the mixing of Frenkel excitons (FEs) and CTEs (CTEs) in a molecular stack of regularly arranged donor (D) and acceptor (A) molecules.