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
Optical microcavities enhance the exciton coherence length and eliminate vibronic coupling in J-aggregates.
TL;DR: It is shown that the same cavity photon responsible for the LP/P1 splitting causes comparable splittings in the higher vibronic bands due to additional resonances between vibrationally excited states in the electronic ground state manifold and higher energy vibronic excitons.
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Crystallochromy of perylene pigments: Interference between Frenkel excitons and charge-transfer states
Linus Gisslén,Reinhard Scholz +1 more
TL;DR: In this paper, density functional theory (DFT) and Hartree-Fock were used to calculate the optical properties of perylene-based pigments, and the resulting transfer parameters for electron and hole were used in an exciton model for the coupling between Frenkel excitons and charge-transfer states.
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Molecular packing in unsubstituted semiconducting phenylenevinylene oligomer and polymer
TL;DR: In this paper, C38H30, a five-ring phenylene−vinylene model compound for unsubstituted PPV, has been obtained in single-crystal form and the crystal structure has been resolved.
Journal ArticleDOI
Conformational disorder in conjugated polymers
TL;DR: In this article, the π electron correlation length and the bond correlation length in terms of the effective torsional potential and geometry of the conjugated polymer chains were derived. And good qualitative agreement was found between experiment and theory.
Journal ArticleDOI
Superradiance in molecular H aggregates.
TL;DR: Time resolved photoluminescence measurements show a linear correlation between the radiative lifetime (tau(rad) proportional) of the purely electronic exciton recombination and the inverse of the number of the coherently emitting dipoles, i.e., tau( rad) proportional, variant 1/N(C).