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
Syntheses, structures, and supramolecular properties of giant π‐expanded macrocyclic oligothiophenes
TL;DR: Fully conjugated πexpanded macrocyclic oligothiophenes with 60π-, 90π-, 120π-, 150π-, and 180π-electron systems were synthesized using modified McMurry coupling reaction as a key step as mentioned in this paper.
Journal ArticleDOI
Optical studies of distyrylbenzene single crystals
TL;DR: In this article, the authors used the Spano "pinwheel" model of strong vibration-exciton coupling in herringbone lattice to explain the appearance of the forbidden 0-0 transition at low temperature and its unusual polarization properties.
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Exciton dispersion in a π-conjugated oligomer film: α-quaterthiophene on highly oriented pyrolytic graphite and Ag(111)
TL;DR: In this article, the authors measured the photoluminescence spectra with high vibronic resolution for highly ordered thin (25 and 32 ) films of the linear \ensuremath{pi}-conjugated oligomer quaterthiophene on highly oriented pyrolytic graphite and Ag(111).
Journal ArticleDOI
Effect of static and dynamic disorder on exciton mobility in oligothiophenes.
TL;DR: The intrinsic higher mobility of the b-polarized 0-0 a(u) exciton both with respect to its replicas and to the a-polarsized structures is demonstrated in high quality crystals at the lowest temperatures.
Journal ArticleDOI
Absorption and emission spectroscopy of molecular trimers: Cyclic versus linear geometries
Joachim Seibt,Volker Engel +1 more
TL;DR: In this article, the spectroscopic properties of molecular trimers were studied within a model where three degenerate electronically excited states are coupled via dipole-dipole interactions.