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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Honghua Hu,Olga V. Przhonska,Olga V. Przhonska,Francesca Terenziani,Anna Painelli,Dmitry A. Fishman,Trenton R. Ensley,Matthew Reichert,Scott Webster,Julia L. Bricks,A.D. Kachkovski,David J. Hagan,Eric W. Van Stryland +12 more
TL;DR: The subtle interplay between the two mechanisms for two-photon absorption activation, vibronic coupling and polar solvation can be fully accounted for within the proposed microscopic model allowing a detailed interpretation of the optical spectra of PDs.
Journal ArticleDOI
A theory of optical absorption by aggregates of large molecules
TL;DR: In this paper, the problem of optical absorption by aggregates of molecules whose wavefunctions do not overlap is formulated and it is shown that there are five exact relationships (sum rules) between the absorption spectrum of the aggregate and the spectra of the constituent molecules.
Journal ArticleDOI
Optical spectra and localization of excitons in inhomogeneous helical cylindrical aggregates
Cătălin Didraga,Jasper Knoester +1 more
TL;DR: The inclusion of disorder results in a better agreement between calculated and measured spectra for the chlorosomes of green bacteria as compared to the previous report, and it is shown that the circular dichroism spectrum may still show a strong dependence on the cylinder length, even when the exciton wave function is localized in a region smallCompared to the cylinder's size.
Journal ArticleDOI
Effect of wave-function delocalization on the exciton splitting in organic conjugated materials
Michele Muccini,M. Schneider,Carlo Taliani,Moritz Sokolowski,Eberhard Umbach,David Beljonne,Jérôme Cornil,Jean-Luc Brédas +7 more
TL;DR: In this paper, the Davydov splitting of the lowest excited electronic states was measured for the first time in a model compound (ensuremath{\alpha}-sexithienyl), but the question remained open on how the splitting depends on the conjugation length.
Journal ArticleDOI
Polarized absorption and anomalous temperature dependence of fluorescence depolarization in cylindrical J-aggregates
TL;DR: In this paper, the authors study chiral J-aggregates of the amphiphilic dye 1A that are spontaneously and asymmetrically generated from achiral dye monomers.