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
Exciton Localization in Extended π-Electron Systems: Comparison of Linear and Cyclic Structures.
Alexander Thiessen,Dominik Würsch,Stefan-S. Jester,A. Vikas Aggarwal,Alissa Idelson,Sebastian Bange,Jan Vogelsang,Sigurd Höger,John M. Lupton,John M. Lupton +9 more
TL;DR: In this article, the authors employ five π-conjugated model materials of different molecular shape (oligomers and cyclic structures) to investigate the extent of exciton self-trapping and torsional motion of the molecular framework following optical excitation.
Journal ArticleDOI
Structure Prediction of Self-Assembled Dye Aggregates from Cryogenic Transmission Electron Microscopy, Molecular Mechanics, and Theory of Optical Spectra
Christian Friedl,Thomas Renger,Hans von Berlepsch,Kai Ludwig,Marcel Schmidt am Busch,Jörg Megow +5 more
TL;DR: The present methodology can be expected to aid the structure prediction for a wide range of self-assembled dye aggregates, in addition to the particular system investigated here.
Journal ArticleDOI
Absorption and emission studies on pure and mixed J-aggregates of pseudoisocyanine
TL;DR: In this paper, an aggregate unit cell is proposed that reproduces many features of the absorption spectra, and predicts a dihedral angle of ∼60°, in reasonable agreement with crystallographic data.
Journal ArticleDOI
Influence of mesoscopic ordering on the photoexcitation transfer dynamics in supramolecular assemblies of oligo-p-phenylenevinylene
M.H. Chang,Freek J. M. Hoeben,Pascal Jonkheijm,Albertus P. H. J. Schenning,E. W. Meijer,Carlos Silva,Laura M. Herz +6 more
TL;DR: In this article, the influence of molecular arrangement on the transfer rates of photoexcitations along supramolecular assemblies of hydrogen-bonded oligo-p-phenylenevinylene (OPV) molecules for two different packing geometries was investigated.
Journal ArticleDOI
Exciton coupling induces vibronic hyperchromism in light-harvesting complexes
TL;DR: In this article, a vibronic exciton dimer model that includes ground-state vibrations is investigated using the multi-configuration time-dependent Hartree method with a parameter set typical to photosynthetic light-harvesting complexes.