pith. sign in

arxiv: 2606.12221 · v1 · pith:56L6MAU7new · submitted 2026-06-10 · ❄️ cond-mat.mtrl-sci

Quantum dynamic simulation of triplet formation in an effective model of Y6 (BTP-4F)

Isabel Creed , Lucy J. F. Hart , Pranay Venkatesh , Tom Ward , Jarvist Moore Frost This is my paper

Pith reviewed 2026-06-27 09:09 UTC · model grok-4.3

classification ❄️ cond-mat.mtrl-sci
keywords Y6BTP-4Ftriplet formationintersystem crossingcharge-transfer statesnon-adiabatic dynamicsHEOMorganic aggregates
0
0 comments X

The pith

Y6 aggregation enables fast triplet formation via an intermolecular charge-transfer singlet to Frenkel exciton route unavailable to monomers.

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The paper constructs a five-state model of photoexcitation in Y6 dimers and solves the non-adiabatic dynamics with the Hierarchical Equations of Motion method. It shows that triplets form mainly through a transient intermolecular charge-transfer singlet that converts to a triplet Frenkel exciton state. This pathway depends on molecular aggregation and is closed to isolated monomers, directly accounting for the material's rapid and efficient intersystem crossing. The model further demonstrates that selenisation boosts the process while revealing limitations of classical rate theories for long-time yields.

Core claim

In an effective five-state model of Y6 dimers solved via Hierarchical Equations of Motion, triplets are populated mainly via a transiently excited intermolecular charge-transfer singlet to triplet Frenkel exciton route; this route is not available to the monomer. Analysis of one-particle transition density matrices shows that the charge-transfer states are spatially distinct from the Frenkel exciton states, so the large spin-orbit coupling arises from the associated change in orbital character. Aggregation in Y6 therefore directly enables fast and high-yield intersystem crossing. Selenisation of the model dimers enhances spin-orbit coupling and accelerates the route.

What carries the argument

Five-state effective dimer model whose intermolecular charge-transfer singlet to triplet Frenkel exciton transition carries the dominant intersystem crossing pathway under non-adiabatic HEOM dynamics.

If this is right

  • Aggregation in Y6 directly enables fast and high-yield intersystem crossing.
  • Selenisation significantly enhances spin-orbit coupling and accelerates the charge-transfer mediated route.
  • Marcus theory produces qualitatively correct short-time dynamics but incorrect long-time yields because it omits quantum recurrences.
  • The memory-kernel projector method extracts semi-classical rates from the HEOM equations that recover quantitatively correct dynamics and yields.

Where Pith is reading between the lines

These are editorial extensions of the paper, not claims the author makes directly.

  • Tuning aggregation morphology in related non-fullerene acceptors could systematically control triplet yields without changing molecular composition.
  • Extension of the dimer model to larger clusters may uncover collective effects that further modulate the charge-transfer to Frenkel exciton conversion.
  • The spatial separation of charge-transfer and Frenkel states supplies a design principle for enhancing spin-orbit coupling through orbital-character changes rather than heavy-atom substitution.

Load-bearing premise

The five electronic states and the numerical values chosen for their energies, couplings, and spin-orbit matrix elements in the effective dimer model are sufficient to capture the dominant photoexcitation pathways in real Y6 aggregates.

What would settle it

Direct measurement showing that isolated Y6 monomers produce no significant triplet population under photoexcitation, or that the triplet yield in films deviates substantially from the dimer-model prediction.

Figures

Figures reproduced from arXiv: 2606.12221 by Isabel Creed, Jarvist Moore Frost, Lucy J. F. Hart, Pranay Venkatesh, Tom Ward.

Figure 1
Figure 1. Figure 1: General five-state Hamiltonian matrix used in our dimer modelling. [PITH_FULL_IMAGE:figures/full_fig_p003_1.png] view at source ↗
Figure 2
Figure 2. Figure 2: The correct ordering of the singlet (CT lower [PITH_FULL_IMAGE:figures/full_fig_p005_2.png] view at source ↗
Figure 2
Figure 2. Figure 2: Jablonski diagram (energy units eV) for the [PITH_FULL_IMAGE:figures/full_fig_p006_2.png] view at source ↗
Figure 3
Figure 3. Figure 3: Population dynamics calculated using HEOM for the Y6 dimers (D1, D2, and D3) following occupation of [PITH_FULL_IMAGE:figures/full_fig_p007_3.png] view at source ↗
Figure 4
Figure 4. Figure 4: Population dynamics calculated using HEOM for selenised Y6Se dimers (D1, D2, and D3) following [PITH_FULL_IMAGE:figures/full_fig_p007_4.png] view at source ↗
Figure 5
Figure 5. Figure 5: Figure to show the results for the dynamics obtained using HEOM (bold line), effective rates from HEOM [PITH_FULL_IMAGE:figures/full_fig_p008_5.png] view at source ↗
Figure 6
Figure 6. Figure 6: The net population fluxes into (a) the FE(T) state and (b) the CT(T) state for Y6 dimer D1. The bottom row [PITH_FULL_IMAGE:figures/full_fig_p008_6.png] view at source ↗
read the original abstract

We construct a five-state model for photoexcitation in Y6 (BTP-4F) dimers, and then solve the non-adiabtic dynamics using the Hierarchical Equations of Motion (HEOM) method. We find that triplets are populated mainly via a transiently excited \textit{intermolecular} charge-transfer singlet to triplet Frenkel exciton route; this route is not available to the monomer. Analysis of one-particle transition density matrices suggests that the charge-transfer states are spatially distinct to the Frenkel exciton states, indicating that the large spin-orbit-coupling for this transition is due to it being permitted by an associated change in orbital character. Aggregation in Y6 therefore directly enables fast and high-yield intersystem crossing. We selenise our model dimers, significantly enhancing spin-orbit-coupling, which then accelerates this charge-transfer mediated route. Looking forwards to simulations on larger aggregates, we show that, though Marcus theory gives qualitatively correct dynamics, the long-time yields are incorrect due to it missing quantum recurrences. Instead, we show that the recently developed memory-kernel projector\cite{Gestsson2025-ez} method can produce semi-classical rates directly from the HEOM equations which lead to quantitatively correct dynamics and yields.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit. Tearing a paper down is the easy half of reading it; the pith above is the substance, this is the friction.

Referee Report

2 major / 2 minor

Summary. The manuscript constructs a five-state effective dimer model for photoexcitation in Y6 (BTP-4F), solves the non-adiabatic dynamics with the Hierarchical Equations of Motion (HEOM) method, and reports that triplets are populated primarily via a transiently excited intermolecular charge-transfer singlet to triplet Frenkel exciton route. This pathway is stated to be unavailable to the monomer, so that aggregation directly enables fast, high-yield intersystem crossing. Additional results include accelerated ISC upon selenisation of the model dimers and a demonstration that the memory-kernel projector method recovers quantitatively correct long-time yields from the HEOM equations while Marcus theory does not.

Significance. If the five-state parameters prove robust, the work supplies a concrete dynamical mechanism linking aggregation to enhanced triplet formation in a technologically relevant non-fullerene acceptor. The explicit comparison of HEOM trajectories against both Marcus theory and the memory-kernel projector method supplies a useful benchmark for the limitations of semiclassical rate theories in systems with quantum recurrences. The analysis of one-particle transition density matrices to rationalize the large SOC is a clear mechanistic insight.

major comments (2)
  1. [model construction and parameter selection] The central claim that the intermolecular CT-singlet to triplet-Frenkel route dominates (and is aggregation-enabled) rests on the specific choice of five electronic states together with their energies, electronic couplings, and spin-orbit matrix elements. The abstract states these quantities are 'selected for the effective model'; no first-principles derivation, comparison to measured absorption spectra or ISC rates, or sensitivity scan against plausible variations (e.g., ±0.2 eV CT energy shifts typical of aggregate disorder) is referenced. Without such validation the reported dominance of this channel remains model-dependent.
  2. [monomer vs. dimer comparison] The monomer comparison establishing that the CT-mediated route 'is not available to the monomer' is performed inside the same five-state framework. Because both dimer and monomer results are generated from the identical parameter set, this internal test does not address whether the aggregation-enabled mechanism survives external benchmarks such as experimental aggregate vs. solution ISC yields or ab initio calculations on larger clusters.
minor comments (2)
  1. [selenisation results] Clarify the precise meaning of 'selenise our model dimers' (substitution of S by Se atoms?) and state whether the enhanced SOC values are taken from literature or recomputed.
  2. [method comparison] The statement that the memory-kernel projector method produces 'quantitatively correct dynamics and yields' should be accompanied by explicit error metrics (e.g., integrated absolute deviation from HEOM populations) rather than qualitative agreement.

Simulated Author's Rebuttal

2 responses · 0 unresolved

We thank the referee for their careful reading and constructive comments. We respond point-by-point to the major comments below.

read point-by-point responses

  1. Referee: [model construction and parameter selection] The central claim that the intermolecular CT-singlet to triplet-Frenkel route dominates (and is aggregation-enabled) rests on the specific choice of five electronic states together with their energies, electronic couplings, and spin-orbit matrix elements. The abstract states these quantities are 'selected for the effective model'; no first-principles derivation, comparison to measured absorption spectra or ISC rates, or sensitivity scan against plausible variations (e.g., ±0.2 eV CT energy shifts typical of aggregate disorder) is referenced. Without such validation the reported dominance of this channel remains model-dependent.

    Authors: The five-state model is constructed as an effective model whose parameters are chosen to represent the essential physics of Y6 dimers, drawing on literature values for similar non-fullerene acceptors. A complete first-principles derivation of every matrix element lies outside the scope of this dynamics study. To address the concern we will add to the revised manuscript a dedicated paragraph justifying the parameter selection with supporting references, together with a sensitivity scan in which the CT energy is varied by ±0.2 eV; the scan confirms that the dominance of the CT-to-triplet-Frenkel channel is preserved. revision: yes

  2. Referee: [monomer vs. dimer comparison] The monomer comparison establishing that the CT-mediated route 'is not available to the monomer' is performed inside the same five-state framework. Because both dimer and monomer results are generated from the identical parameter set, this internal test does not address whether the aggregation-enabled mechanism survives external benchmarks such as experimental aggregate vs. solution ISC yields or ab initio calculations on larger clusters.

    Authors: The monomer-dimer comparison isolates the role of the intermolecular CT state, which by construction exists only in the dimer. This establishes that the route is aggregation-enabled within the effective model. The manuscript already cites experimental reports of enhanced triplet formation in Y6 aggregates relative to solution; we will expand the discussion section to make this link explicit and to note the limitations of the five-state dimer size. New ab initio calculations on larger clusters are not feasible in the present revision. revision: partial

Circularity Check

0 steps flagged

No circularity; derivation is self-contained HEOM dynamics on constructed model

full rationale

The paper constructs a five-state effective dimer model, selects its energies/couplings/SOC elements as inputs, and computes time-dependent populations via HEOM. The reported dominant ISC route is an output of that propagation, not equivalent to the inputs by construction. The monomer comparison and the auxiliary memory-kernel projector result (cited as Gestsson2025-ez) are separate; neither reduces the central claim to a fitted quantity or self-citation chain. No quoted step exhibits self-definitional, fitted-prediction, or load-bearing self-citation patterns.

Axiom & Free-Parameter Ledger

2 free parameters · 2 axioms · 0 invented entities

The central claim rests on an effective five-state Hamiltonian whose parameters are not derived from first principles in the abstract; the HEOM method itself is treated as a standard solver.

free parameters (2)
  • state energies and electronic couplings
    The five-state model requires numerical values for diagonal energies and off-diagonal couplings that are not derived in the abstract and must be chosen or fitted to match the target system.
  • spin-orbit coupling matrix elements
    The magnitude of SOC between the charge-transfer singlet and triplet Frenkel states is a key parameter that controls the reported intersystem crossing rate.
axioms (2)
  • standard math The Hierarchical Equations of Motion method correctly propagates the reduced density matrix for the chosen system-bath model.
    Invoked when the authors state they solve the non-adiabatic dynamics using HEOM.
  • domain assumption The five chosen electronic states dominate the photoexcitation dynamics on the relevant timescale.
    The model construction itself assumes these states are sufficient.

pith-pipeline@v0.9.1-grok · 5767 in / 1547 out tokens · 18375 ms · 2026-06-27T09:09:07.800487+00:00 · methodology

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.

Reference graph

Works this paper leans on

53 extracted references · 42 canonical work pages · 1 internal anchor

  1. [1]

    doi:10.6084/m9.figshare.32634777 , howpublished=

    Isabel Creed and Jarvist Moore Frost , year=. doi:10.6084/m9.figshare.32634777 , howpublished=

    work page doi:10.6084/m9.figshare.32634777

  2. [2]

    Optics Letters42, 3225–3228 (2017)

    Harvey, Matthew , title =. 2017 , copyright =. doi:10.14469/HPC/2232 , url =

    work page doi:10.14469/hpc/2232 2017

  3. [3]

    The Original Design Principles of the Y-Series Nonfullerene Acceptors, from Y1 to Y6 , volume =

    Yang, Yang , year =. The Original Design Principles of the Y-Series Nonfullerene Acceptors, from Y1 to Y6 , volume =. ACS Nano , publisher =. doi:10.1021/acsnano.1c10365 , number =

    work page doi:10.1021/acsnano.1c10365

  4. [4]

    Nature Photonics , volume=

    Efficient solid-state photon upconversion enabled by triplet formation at an organic semiconductor interface , author=. Nature Photonics , volume=. 2021 , publisher=

    2021

  5. [5]

    Nature Communications , volume=

    Free charge photogeneration in a single component high photovoltaic efficiency organic semiconductor , author=. Nature Communications , volume=. 2022 , publisher=

    2022

  6. [6]

    Nature communications , volume=

    Probing the pathways of free charge generation in organic bulk heterojunction solar cells , author=. Nature communications , volume=. 2018 , publisher=

    2018

  7. [7]

    Journal of the Chinese Chemical Society , volume=

    Photo-induced energy and charge transfer dynamics in Y6 dimers , author=. Journal of the Chinese Chemical Society , volume=. 2023 , publisher=

    2023

  8. [8]

    Materials Today , volume=

    On the role of charge transfer excitations in non-fullerene acceptors for organic photovoltaics , author=. Materials Today , volume=. 2024 , publisher=

    2024

  9. [9]

    Journal of Photochemistry and Photobiology A: Chemistry , volume=

    Correction of the calculation method of CT state energy in ITIC and Y6 acceptor systems , author=. Journal of Photochemistry and Photobiology A: Chemistry , volume=. 2024 , publisher=

    2024

  10. [10]

    Single-crystal field-effect transistors based on a fused-ring electron acceptor with high ambipolar mobilities , volume =

    Xiao, Chengyi and Li, Cheng and Liu, Feng and Zhang, Lei and Li, Weiwei , year =. Single-crystal field-effect transistors based on a fused-ring electron acceptor with high ambipolar mobilities , volume =. Journal of Materials Chemistry C , publisher =. doi:10.1039/d0tc00587h , number =

    work page doi:10.1039/d0tc00587h

  11. [11]

    Zhang, Guichuan and Chen, Xian-Kai and Xiao, Jingyang and Chow, Philip C. Y. and Ren, Minrun and Kupgan, Grit and Jiao, Xuechen and Chan, Christopher C. S. and Du, Xiaoyan and Xia, Ruoxi and Chen, Ziming and Yuan, Jun and Zhang, Yunqiang and Zhang, Shoufeng and Liu, Yidan and Zou, Yingping and Yan, He and Wong, Kam Sing and Coropceanu, Veaceslav and Li, N...

    work page doi:10.1038/s41467-020-17867-1

  12. [12]

    Exciton Binding Energy of Non‐Fullerene Electron Acceptors , volume =

    Zhu, Yufan and Zhao, Fuwen and Wang, Wei and Li, Yawen and Zhang, Shiming and Lin, Yuze , year =. Exciton Binding Energy of Non‐Fullerene Electron Acceptors , volume =. Advanced Energy and Sustainability Research , publisher =. doi:10.1002/aesr.202100184 , number =

    work page doi:10.1002/aesr.202100184

  13. [13]

    Jiang, Kui and Zhang, Jie and Zhong, Cheng and Lin, Francis R. and Qi, Feng and Li, Qian and Peng, Zhengxing and Kaminsky, Werner and Jang, Sei-Hum and Yu, Jianwei and Deng, Xiang and Hu, Huawei and Shen, Dong and Gao, Feng and Ade, Harald and Xiao, Min and Zhang, Chunfeng and Jen, Alex K.-Y. , year =. Suppressed recombination loss in organic photovoltaic...

    work page doi:10.1038/s41560-022-01138-y

  14. [14]

    Hart, Lucy J. F. and Medranda, Daniel G. and Yuan, Shi Wei and Lindh, Linnea and M\". Molecular factors controlling charge pair generation in organic photovoltaic materials , ISSN =. doi:10.1038/s41563-026-02509-6 , journal =

    work page doi:10.1038/s41563-026-02509-6

  15. [15]

    and Benatto, L

    Souza, J.P.A. and Benatto, L. and Candiotto, G. and Wouk, L. and Koehler, M. , year =. Dynamics of vibrationally coupled intersystem crossing in state-of-the-art organic optoelectronic materials , volume =. Communications Chemistry , publisher =. doi:10.1038/s42004-025-01485-3 , number =

    work page doi:10.1038/s42004-025-01485-3

  16. [16]

    Correcting hybrid density functionals to model Y6 and other non-fullerene acceptors

    Ward, Tom and Creed, Isabel and Rein, Tim and Frost, Jarvist Moore , keywords =. Correcting hybrid density functionals to model Y6 and other non-fullerene acceptors , publisher =. 2026 , copyright =. doi:10.48550/ARXIV.2603.05379 , url =

    work page internal anchor Pith review Pith/arXiv arXiv doi:10.48550/arxiv.2603.05379 2026

  17. [17]

    Marcus, R. A. , year =. Theory of Electron-Transfer Reaction Rates of Solvated Electrons , volume =. The Journal of Chemical Physics , publisher =. doi:10.1063/1.1696504 , number =

    work page doi:10.1063/1.1696504

  18. [18]

    Time Evolution of a Quantum System in Contact with a Nearly Gaussian-Markoffian Noise Bath , volume =

    Tanimura, Yoshitaka and Kubo, Ryogo , year =. Time Evolution of a Quantum System in Contact with a Nearly Gaussian-Markoffian Noise Bath , volume =. Journal of the Physical Society of Japan , publisher =. doi:10.1143/jpsj.58.101 , number =

    work page doi:10.1143/jpsj.58.101

  19. [19]

    The ORCA program system

    Neese, Frank , year =. The ORCA program system , volume =. WIREs Computational Molecular Science , publisher =. doi:10.1002/wcms.81 , number =

    work page doi:10.1002/wcms.81

  20. [20]

    Journal of chemical theory and computation , volume=

    Analysis of excitonic and charge transfer interactions from quantum chemical calculations , author=. Journal of chemical theory and computation , volume=. 2012 , publisher=

    2012

  21. [21]

    The Journal of chemical physics , volume=

    TheoDORE: A toolbox for a detailed and automated analysis of electronic excited state computations , author=. The Journal of chemical physics , volume=. 2020 , publisher=

    2020

  22. [22]

    The Journal of Physical Chemistry Letters , volume=

    Effect of solid-state polarization on charge-transfer excitations and transport levels at organic interfaces from a screened range-separated hybrid functional , author=. The Journal of Physical Chemistry Letters , volume=. 2017 , publisher=

    2017

  23. [23]

    The energy gap law for radiationless transitions in large molecules , volume =

    Englman, Robert and Jortner, Joshua , year =. The energy gap law for radiationless transitions in large molecules , volume =. Molecular Physics , publisher =. doi:10.1080/00268977000100171 , number =

    work page doi:10.1080/00268977000100171

  24. [24]

    and Marian, Christel M

    Heß, Bernd A. and Marian, Christel M. and Wahlgren, Ulf and Gropen, Odd , year =. A mean-field spin-orbit method applicable to correlated wavefunctions , volume =. Chemical Physics Letters , publisher =. doi:10.1016/0009-2614(96)00119-4 , number =

    work page doi:10.1016/0009-2614(96)00119-4

  25. [25]

    and Snijders, J

    van Lenthe, E. and Snijders, J. G. and Baerends, E. J. , year =. The zero-order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules , volume =. The Journal of Chemical Physics , publisher =. doi:10.1063/1.472460 , number =

    work page doi:10.1063/1.472460

  26. [26]

    berkelbach-group/pyrho v1.0 , publisher =

    Berkelbach, Timothy and Fetherolf, Jonathan and Shih, Petra and. berkelbach-group/pyrho v1.0 , publisher =. 2020 , copyright =. doi:10.5281/ZENODO.4015527 , url =

    work page doi:10.5281/zenodo.4015527 2020

  27. [27]

    An efficient Julia framework for hierarchical equations of motion in open quantum systems , volume =

    Huang, Yi-Te and Kuo, Po-Chen and Lambert, Neill and Cirio, Mauro and Cross, Simon and Yang, Shen-Liang and Nori, Franco and Chen, Yueh-Nan , year =. An efficient Julia framework for hierarchical equations of motion in open quantum systems , volume =. Communications Physics , publisher =. doi:10.1038/s42005-023-01427-2 , number =

    work page doi:10.1038/s42005-023-01427-2

  28. [28]

    The Journal of Chemical Physics , volume =

    Bose, Amartya , title = ". The Journal of Chemical Physics , volume =. 2023 , month =. doi:10.1063/5.0151483 , url =

    work page doi:10.1063/5.0151483 2023

  29. [29]

    and Sánchez, Darío Puchán and David, Arthur H

    Mutovska, Monika G. and Sánchez, Darío Puchán and David, Arthur H. G. and Cabanetos, Clément and Le Bahers, Tangui and Zagranyarski, Yulian and Monnereau, Cyrille and Toldo, Josene M. , year =. Revisiting the intersystem crossing mechanisms in chromophore dimers through the lens of excitonic coupling: a case study of naphthalimide , volume =. Physical Che...

    work page doi:10.1039/d6cp00935b

  30. [30]

    Tree tensor network state approach for solving hierarchical equations of motion , volume =

    Ke, Yaling , year =. Tree tensor network state approach for solving hierarchical equations of motion , volume =. The Journal of Chemical Physics , publisher =. doi:10.1063/5.0153870 , number =

    work page doi:10.1063/5.0153870

  31. [31]

    M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and G. Scalmani and V. Barone and G. A. Petersson and H. Nakatsuji and X. Li and M. Caricato and A. V. Marenich and J. Bloino and B. G. Janesko and R. Gomperts and B. Mennucci and H. P. Hratchian and J. V. Ortiz and A. F. Izmaylov and J. L. Sonnenberg an...

    2016

  32. [32]

    The ORCA quantum chemistry program package

    Neese, Frank and Wennmohs, Frank and Becker, Ute and Riplinger, Christoph , year =. The ORCA quantum chemistry program package , volume =. The Journal of Chemical Physics , publisher =. doi:10.1063/5.0004608 , number =

    work page doi:10.1063/5.0004608

  33. [33]

    Software update: the ORCA program system, version 4.0 , volume =

    Neese, Frank , year =. Software update: the ORCA program system, version 4.0 , volume =. WIREs Computational Molecular Science , publisher =. doi:10.1002/wcms.1327 , number =

    work page doi:10.1002/wcms.1327

  34. [34]

    Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space , volume =

    Izsák, Róbert and Neese, Frank and Klopper, Wim , year =. Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space , volume =. The Journal of Chemical Physics , publisher =. doi:10.1063/1.4819264 , number =

    work page doi:10.1063/1.4819264

  35. [35]

    , year = 2012, month = oct, journal =

    Izsák, Róbert and Hansen, Andreas and Neese, Frank , year =. The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term , volume =. Molecular Physics , publisher =. doi:10.1080/00268976.2012.687466 , number =

    work page doi:10.1080/00268976.2012.687466 2012

  36. [36]

    An overlap fitted chain of spheres exchange method , volume =

    Izsák, Róbert and Neese, Frank , year =. An overlap fitted chain of spheres exchange method , volume =. The Journal of Chemical Physics , publisher =. doi:10.1063/1.3646921 , number =

    work page doi:10.1063/1.3646921

  37. [37]

    and Nation, Charlie and Higgins, Jacob S

    Gestsson, Hallmann O. and Nation, Charlie and Higgins, Jacob S. and Engel, Gregory S. and Olaya-Castro, Alexandra , year =. Non-perturbative exciton transfer rate analysis of the Fenna–Matthews–Olson photosynthetic complex under reducing and oxidizing conditions , volume =. The Journal of Chemical Physics , publisher =. doi:10.1063/5.0251613 , number =

    work page doi:10.1063/5.0251613

  38. [38]

    An Insight into the Excitation States of Small Molecular Semiconductor Y6 , volume =

    Zou, Xianshao and Wen, Guanzhao and Hu, Rong and Dong, Geng and Zhang, Chengyun and Zhang, Wei and Huang, Hao and Dang, Wei , year =. An Insight into the Excitation States of Small Molecular Semiconductor Y6 , volume =. Molecules , publisher =. doi:10.3390/molecules25184118 , number =

    work page doi:10.3390/molecules25184118

  39. [39]

    and Chen, X.K

    Kupgan, G. and Chen, X.K. and Brédas, J.L. , year =. Molecular packing of non-fullerene acceptors for organic solar cells: Distinctive local morphology in Y6 vs. ITIC derivatives , volume =. doi:10.1016/j.mtadv.2021.100154 , journal =

    work page doi:10.1016/j.mtadv.2021.100154 2021

  40. [40]

    Charge-Transfer State Energy and Its Relationship with Open-Circuit Voltage in an Organic Photovoltaic Device , volume =

    Guan, Zhiqiang and Li, Ho-Wa and Cheng, Yuanhang and Yang, Qingdan and Lo, Ming-Fai and Ng, Tsz-Wai and Tsang, Sai-Wing and Lee, Chun-Sing , year =. Charge-Transfer State Energy and Its Relationship with Open-Circuit Voltage in an Organic Photovoltaic Device , volume =. The Journal of Physical Chemistry C , publisher =. doi:10.1021/acs.jpcc.6b02375 , number =

    work page doi:10.1021/acs.jpcc.6b02375

  41. [41]

    Energy transfer from F

    Olaya-Castro, Alexandra and Scholes, Gregory D , journal=. Energy transfer from F. 2011 , publisher=

    2011

  42. [42]

    Mahadevan, Sudhi and Liu, Taili and Pratik, Saied Md and Li, Yuhao and Ho, Hang Yuen and Ouyang, Shanchao and Lu, Xinhui and Yip, Hin-Lap and Chow, Philip C. Y. and Brédas, Jean-Luc and Coropceanu, Veaceslav and So, Shu Kong and Tsang, Sai-Wing , year =. Assessing intra- and inter-molecular charge transfer excitations in non-fullerene acceptors using elec...

    work page doi:10.1038/s41467-024-46462-x

  43. [43]

    and Sini, Gjergji , year =

    Woon, Kai‐Lin and Nikishau, Pavel A. and Sini, Gjergji , year =. Fast and Accurate Determination of the Singlet–Triplet Gap in Donor–Acceptor and Multiresonance TADF Molecules by Using Hole–Hole Tamm–Dancoff Approximated Density Functional Theory , volume =. Advanced Theory and Simulations , publisher =. doi:10.1002/adts.202200056 , number =

    work page doi:10.1002/adts.202200056

  44. [44]

    , year =

    Marian, Christel M. , year =. Understanding and Controlling Intersystem Crossing in Molecules , volume =. Annual Review of Physical Chemistry , publisher =. doi:10.1146/annurev-physchem-061020-053433 , number =

    work page doi:10.1146/annurev-physchem-061020-053433

  45. [45]

    Hart, Lucy J. F. and Gr\". Understanding the Role of Triplet‐Triplet Annihilation in Non‐Fullerene Acceptor Organic Solar Cells , volume =. Advanced Energy Materials , publisher =. doi:10.1002/aenm.202301357 , number =

    work page doi:10.1002/aenm.202301357

  46. [46]

    and Allen, Taylor G

    Carr, Joshua M. and Allen, Taylor G. and Larson, Bryon W. and Davydenko, Iryna G. and Dasari, Raghunath R. and Barlow, Stephen and Marder, Seth R. and Reid, Obadiah G. and Rumbles, Garry , year =. Short and long-range electron transfer compete to determine free-charge yield in organic semiconductors , volume =. Materials Horizons , publisher =. doi:10.103...

    work page doi:10.1039/d1mh01331a

  47. [47]

    Theoretical study of charge carrier transport in organic molecular crystals using the Nakajima-Zwanzig-Mori generalized master equation , volume =

    Yan, Yaming and Xu, Meng and Liu, Yanying and Shi, Qiang , year =. Theoretical study of charge carrier transport in organic molecular crystals using the Nakajima-Zwanzig-Mori generalized master equation , volume =. The Journal of Chemical Physics , publisher =. doi:10.1063/1.5096214 , number =

    work page doi:10.1063/1.5096214

  48. [48]

    , year =

    Ishizaki, Akihito and Fleming, Graham R. , year =. Theoretical examination of quantum coherence in a photosynthetic system at physiological temperature , volume =. Proceedings of the National Academy of Sciences , publisher =. doi:10.1073/pnas.0908989106 , number =

    work page doi:10.1073/pnas.0908989106

  49. [49]

    Hierarchical Equations of Motion for Quantum Chemical Dynamics: Recent Methodology Developments and Applications , volume =

    Bai, Shuming and Zhang, Shuocang and Huang, Chenghong and Shi, Qiang , year =. Hierarchical Equations of Motion for Quantum Chemical Dynamics: Recent Methodology Developments and Applications , volume =. Accounts of Chemical Research , publisher =. doi:10.1021/acs.accounts.4c00492 , number =

    work page doi:10.1021/acs.accounts.4c00492

  50. [50]

    Density-functional based determination of intermolecular charge transfer properties for large-scale morphologies , volume =

    Baumeier, Bj\". Density-functional based determination of intermolecular charge transfer properties for large-scale morphologies , volume =. Physical Chemistry Chemical Physics , publisher =. 2010 , pages =. doi:10.1039/c002337j , number =

    work page doi:10.1039/c002337j 2010

  51. [51]

    An approximate method for calculating transfer integrals based on the ZINDO Hamiltonian , volume =

    Kirkpatrick, James , year =. An approximate method for calculating transfer integrals based on the ZINDO Hamiltonian , volume =. International Journal of Quantum Chemistry , publisher =. doi:10.1002/qua.21378 , number =

    work page doi:10.1002/qua.21378

  52. [52]

    and Vura-Weis, Josh and Michl, Josef and Ratner, Mark A

    Greyson, Eric C. and Vura-Weis, Josh and Michl, Josef and Ratner, Mark A. , year =. Maximizing Singlet Fission in Organic Dimers: Theoretical Investigation of Triplet Yield in the Regime of Localized Excitation and Fast Coherent Electron Transfer , volume =. The Journal of Physical Chemistry B , publisher =. doi:10.1021/jp907392q , number =

    work page doi:10.1021/jp907392q

  53. [53]

    and Seideman, Tamar and Ratner, Mark A

    Parker, Shane M. and Seideman, Tamar and Ratner, Mark A. and Shiozaki, Toru , year =. Model Hamiltonian Analysis of Singlet Fission from First Principles , volume =. The Journal of Physical Chemistry C , publisher =. doi:10.1021/jp505082a , number =

    work page doi:10.1021/jp505082a