Towards high-throughput exciton diffusion rate prediction in molecular organic semiconductors

Geoffrey R. Weal, Joshua J. Sutton, Chayanit Wechwithayakhlung, Daniel M. Packwood, Justin M. Hodgkiss and Paul A. Hume

J. Mater. Chem. C, 2024, 12, 8747
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Models connecting microstructure and charge transport in disordered semiconducting polymers: from theories to digital design

Colm Burke and Alessandro Troisi

Mater. Horiz., 2025
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Dissecting the nature and dynamics of electronic excitations in a solid-state aggregate of a representative non-fullerene acceptor

Samuele Giannini, Jesús Cerdá, Giacomo Prampolini, Fabrizio Santoro and David Beljonne

J. Mater. Chem. C, 2024, 12, 10009
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Formally exact simulations of mesoscale exciton dynamics in molecular materials

Leonel Varvelo, Jacob K. Lynd and Doran I. G. Bennett

Chem. Sci., 2021, 12, 9704
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Towards a fast machine-learning-assisted prediction of the mechanoelectric response in organic crystals

Daniele Padula, Leonardo Barneschi, Andrea Peluso, Tommaso Cinaglia and Alessandro Landi

J. Mater. Chem. C, 2023, 11, 12297
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Delocalisation enables efficient charge generation in organic photovoltaics, even with little to no energetic offset

Daniel Balzer and Ivan Kassal

Chem. Sci., 2024, 15, 4779
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What is special about Y6; the working mechanism of neat Y6 organic solar cells

Elifnaz Sağlamkaya, Artem Musiienko, Mohammad Saeed Shadabroo, Bowen Sun, Sreelakshmi Chandrabose, Oleksandra Shargaieva, Giulia Lo Gerfo M., Niek F. van Hulst and Safa Shoaee

Mater. Horiz., 2023, 10, 1825
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Disorder-Induced Transition from Transient Quantum Delocalization to Charge Carrier Hopping Conduction in a Nonfullerene Acceptor Material

Ljiljana Stojanović, Jack Coker, Samuele Giannini, Giacomo Londi, Anders S. Gertsen, Jens Wenzel Andreasen, Jun Yan, Gabriele D’Avino, David Beljonne, Jenny Nelson and Jochen Blumberger

Phys. Rev. X, 2024, 14
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Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization

Samuele Giannini, Wei-Tao Peng, Lorenzo Cupellini, Daniele Padula, Antoine Carof and Jochen Blumberger

Nat Commun, 2022, 13
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Charge Transport in Organic Semiconductors: The Perspective from Nonadiabatic Molecular Dynamics

Samuele Giannini and Jochen Blumberger

Acc. Chem. Res., 2022, 55, 819
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Thermoelectric transport in molecular crystals driven by gradients of thermal electronic disorder

Jan Elsner, Yucheng Xu, Elliot D. Goldberg, Filip Ivanovic, Aaron Dines, Samuele Giannini, Henning Sirringhaus and Jochen Blumberger

Sci. Adv., 2024, 10
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Holstein polaron transport from numerically “exact” real-time quantum dynamics simulations

Veljko Janković

The Journal of Chemical Physics, 2023, 159
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Charging a quantum spin network with superextensive precision

Beatrice Donelli, Stefano Gherardini, Raffaele Marino, Francesco Campaioli and Lorenzo Buffoni

Phys. Rev. E, 2025, 111
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From Amorphous to Polycrystalline Rubrene: Charge Transport in Organic Semiconductors Paralleled with Silicon

Julie Euvrard, Oki Gunawan, Antoine Kahn and Barry P. Rand

Adv Funct Materials, 2022, 32
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Coexistence of Incoherent and Ultrafast Coherent Exciton Transport in a Two-Dimensional Superatomic Semiconductor

James M. Baxter, Christie S. Koay, Ding Xu, Shan-Wen Cheng, Jakhangirkhodja A. Tulyagankhodjaev, Petra Shih, Xavier Roy and Milan Delor

J. Phys. Chem. Lett., 2023, 14, 10249
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New Avenues for Organic Solar Cells Using Intrinsically Charge-Generating Materials

Paul A. Hume, Michael B. Price and Justin M. Hodgkiss

JACS Au, 2024, 4, 1295
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Modelling the effect of dipole ordering on charge-carrier mobility in organic semiconductors

Thomas Pope, Yvelin Giret, Miriam Fsadni, Pablo Docampo, Chris Groves and Thomas J. Penfold

Organic Electronics, 2023, 115, 106760
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MesoHOPS: Size-invariant scaling calculations of multi-excitation open quantum systems

Brian Citty, Jacob K. Lynd, Tarun Gera, Leonel Varvelo and Doran I. G. B. Raccah

The Journal of Chemical Physics, 2024, 160
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Exciton transport in amorphous polymers and the role of morphology and thermalisation

Francesco Campaioli and Jared H Cole

New J. Phys., 2021, 23, 113038
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Directed exciton transport highways in organic semiconductors

Kai Müller, Karl S. Schellhammer, Nico Gräßler, Bipasha Debnath, Fupin Liu, Yulia Krupskaya, Karl Leo, Martin Knupfer and Frank Ortmann

Nat Commun, 2023, 14
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Charge transport limited by nonlocal electron-phonon interaction. I. Hierarchical equations of motion approach

Veljko Janković

Phys. Rev. B, 2025, 112
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An Impedance Study of the Density of States Distribution in Blends of PM6:Y6 in Relation to Barrierless Dissociation of CT States

Daniel Kroh, Stavros Athanasopoulos, Vojtech Nádaždy, Frank‐Julian Kahle, Heinz Bässler and Anna Köhler

Adv Funct Materials, 2024, 34
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Covalently Tethered Assemblies Improve Energetic Homogeneity and Exciton Transport in Organic Materials

Alexander J. King, Victor A. Paulino, Skyler R. Hollinbeck, Ifigeneia Tsironi, Jarek A. Maleszka, Jean-Hubert Olivier and Erik M. Grumstrup

ACS Materials Lett., 2024, 6, 1404
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Delocalization Enhances Conductivity at High Doping Concentrations

Dennis Derewjanko, Dorothea Scheunemann, Emmy Järsvall, Anna I. Hofmann, Christian Müller and Martijn Kemerink

Adv Funct Materials, 2022, 32
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Bringing Quantum Mechanics to Coarse-Grained Soft Materials Modeling

Chun-I Wang and Nicholas E. Jackson

Chem. Mater., 2023, 35, 1470
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Mechanism of Delocalization-Enhanced Exciton Transport in Disordered Organic Semiconductors

Daniel Balzer and Ivan Kassal

J. Phys. Chem. Lett., 2023, 14, 2155
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Optimization of Ultrafast Singlet Fission in One-Dimensional Rings Towards Unit Efficiency

Francesco Campaioli, Alice Pagano, Daniel Jaschke and Simone Montangero

PRX Energy, 2024, 3
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Even a little delocalization produces large kinetic enhancements of charge-separation efficiency in organic photovoltaics

Daniel Balzer and Ivan Kassal

Sci. Adv., 2022, 8
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Partially polaron-transformed quantum master equation for exciton and charge transport dynamics

Seogjoo J. Jang

The Journal of Chemical Physics, 2022, 157
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Jumping Kinetic Monte Carlo: Fast and Accurate Simulations of Partially Delocalized Charge Transport in Organic Semiconductors

Jacob T. Willson, William Liu, Daniel Balzer and Ivan Kassal

J. Phys. Chem. Lett., 2023, 14, 3757
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Layer‐by‐Layer Processed Pseudo‐Bilayer Heterojunctions Advance the Performance of Organic Solar Cells

Donghui Li, Austin M. Kay, Drew B. Riley, Oskar J. Sandberg, Ardalan Armin and Paul Meredith

Advanced Energy Materials, 2025, 15
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Improving exciton utilization efficiency in white organic light-emitting diodes based on thermally activated delayed fluorescence: A kinetic Monte Carlo study

Yubai Li, Zhouyan Jiang, Chongrui Bai, Haorong Zhu, Jiawei Wang, Guofu Zhou and Feilong Liu

Phys. Rev. Applied, 2025, 24
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Exciton Binding Energy in Organic Polymers: Experimental Considerations and Tuning Prospects

Somayeh Kashani, Jeromy James Rech, Tuo Liu, Kyle Baustert, Abbas Ghaffari, Indunil Angunawela, Yuan Xiong, Abay Dinku, Wei You, Kenneth Graham and Harald Ade

Advanced Energy Materials, 2024, 14
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Impact of Nanoscale Morphology on Charge Carrier Delocalization and Mobility in an Organic Semiconductor

Matthew Ellis, Hui Yang, Samuele Giannini, Orestis G. Ziogos and Jochen Blumberger

Advanced Materials, 2021, 33
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Exciton Transport in the Nonfullerene Acceptor O-IDTBR from Nonadiabatic Molecular Dynamics

Ljiljana Stojanovic, Samuele Giannini and Jochen Blumberger

J. Chem. Theory Comput., 2024, 20, 6241
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Singlet Exciton Dynamics of Perylene Diimide- and Tetracene-Based Hetero/Homogeneous Substrates via an Ab Initio Kinetic Monte Carlo Model

A. Manian, F. Campaioli, I. Lyskov, J. H. Cole and S. P. Russo

J. Phys. Chem. C, 2021, 125, 23646
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Monte Carlo simulation of spin correlations in organic semiconductors with an arbitrary relation between hopping rates and spin dynamics

I. V. Tolkachev, Y. M. Beltukov and A. V. Shumilin

Phys. Rev. B, 2025, 111
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