Getting the Right Twist: Influence of Donor-Acceptor Dihedral Angle on Exciton Kinetics and Singlet-Triplet Gap in Deep Blue Thermally Activated Delayed Fluorescence Emitter

Andreas Sperlich; Antonio Prlj; Cl\'emence Corminboeuf; Kun-Han Lin; Liudmila G. Kudriashova; Markus Schmid; Mohammad Khaja Nazeeruddin; Nikita A. Drigo; Sebastian Weissenseel; Thomas Morgenstern

REVIEW 3 major objections 4 minor 12 references

Getting the Right Twist: Influence of Donor-Acceptor Dihedral Angle on Exciton Kinetics and Singlet-Triplet Gap in Deep Blue Thermally Activated Delayed Fluorescence Emitter

T0 review · 3 major / 4 minor · reviewed 2026-08-14 · deepseek-v4-flash

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Pith's one-line read A deep-blue TADF emitter's working twist angle is set by film evaporation, not by its relaxed gas-phase geometry.

desk verdict A useful workflow and careful experiments are undercut by an overstated quantitative match: the MD mean gap (91±6 meV) does not agree with the measured 72±5 meV, and the 70–75° twist inference rests on equating Arrhenius E_A with ΔEST without independent support. read the letter →

arxiv 1908.07303 v2 pith:E6GXEKU5 submitted 2019-08-20 physics.chem-ph

Sebastian Weissenseel , Nikita A. Drigo , Liudmila G. Kudriashova , Markus Schmid , Thomas Morgenstern , Kun-Han Lin , Antonio Prlj , Clémence Corminboeuf

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Andreas Sperlich Wolfgang Brütting Mohammad Khaja Nazeeruddin Vladimir Dyakonov

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classification physics.chem-ph

keywords thermallyactivateddelayedfluorescenceTADFdeepblueOLEDdonor-acceptordihedralanglesinglet-tripletgaposcillatorstrengthmoleculardynamicssimulationemitterorientation

verification ladder T0 review T1 audit T2 compute T3 formal

The pith

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

The reading

This paper examines a deep-blue thermally activated delayed fluorescence (TADF) emitter, SBABz4, and argues that the dihedral angle between its donor and acceptor units is the single parameter that controls both the singlet-triplet gap and the emission oscillator strength. The key claim is that in a working evaporated OLED film this angle is not the relaxed gas-phase value of about 86° but a processing-dependent distribution around 70°–75°, because the hot co-evaporation step locks the molecule into a more twisted conformation. The authors support this by measuring an activation energy of $72\pm5$ meV from temperature-dependent transient photoluminescence and electroluminescence, computing the $\Delta E_{ST}(\Theta)$ curve with TD-DFT, and showing that molecular dynamics simulations of the evaporation produce a distribution of torsion angles whose computed gaps lead to the experimental value. If true, this means OLED design must treat deposition conditions, not just molecular structure, as a lever on TADF efficiency and brightness, and it explains why stretched-exponential delayed decays appear in such films.

What carries the argument

The load-bearing object is the donor-acceptor dihedral angle $\Theta$ together with the computed curves $\Delta E_{ST}(\Theta)$ and $f(\Theta)$. The physical mechanism is the exchange integral: $\Delta E_{ST} = E_S - E_T = 2J_{ex}$, and twisting the acceptor relative to the donor reduces HOMO-LUMO overlap, shrinking $J_{ex}$ and hence $\Delta E_{ST}$, while also reducing the oscillator strength for emission from the charge-transfer state. The paper computes these curves with TDA/TD-DFT using a $\gamma$-tuned range-separated functional, then simulates the actual film by molecular dynamics of molecule-by-molecule deposition, and finally overlays the experimental activation energy on the $\Delta E_{ST}(\Theta)$ curve to read off the film's effective twist.

What would settle it

Measure the singlet-triplet gap directly in the same 10 wt% SBABz4:DPEPO film, for example by resolving the phosphorescence onset at low temperature or by magnetic-field transient studies, and compare it with the $72\pm5$ meV Arrhenius value; if the direct gap is close to 15 meV while the activation energy remains 72 meV, the identification of $E_A$ with $\Delta E_{ST}$ fails and the inferred 70°–75° twist range is not unique.

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Extended reading notes

Core claim

The paper claims that the effective donor-acceptor twist in a co-evaporated TADF emitter film is set by the deposition process and that this twist simultaneously fixes the singlet-triplet gap $\Delta E_{ST}$ and the radiative strength $f$. For SBABz4 the relaxed ground-state geometry has $\Theta \approx 86^\circ$, for which the calculated gap is only about 15 meV but the charge-transfer oscillator strength nearly vanishes. The measured Arrhenius activation energy of $72\pm5$ meV falls on the computed $\Delta E_{ST}(\Theta)$ curve only for $\Theta$ between 70° and 75°, and a molecular dynamics simulation of high-temperature co-evaporation of SBABz4 in DPEPO yields a bimodal angle distribution peaked near 70° and 110° with a mean gap of $91\pm6$ meV; the paper argues that this distribution is what produces the experimentally observed activation energy. The stretched-exponential delayed transients are presented as a direct consequence of molecules emitting with a range of $\Delta E_{ST}$ and $f$ values, and the measured 80% horizontal dipole orientation is reported as a separate, favorable property for light outcoupling.

Load-bearing premise

The argument assumes that the activation energy measured from the delayed emission is purely the singlet-triplet gap and that no other temperature-dependent process, such as triplet non-radiative decay, host polarization, conformational sampling, or charge-carrier quenching, adds to it.

Editorial extensions

If this is right

The gas-phase relaxed geometry of a TADF emitter is not a reliable predictor of its behavior in a vacuum-deposited film; deposition conditions enter as a design variable.
An emitter optimized for a vanishing $\Delta E_{ST}$ at $\Theta = 90^\circ$ may be too dim for practical use, so the film's operating twist near 70°–75° is a necessary compromise that keeps oscillator strength $f$ large enough while still enabling reverse intersystem crossing.
Stretched-exponential delayed photoluminescence and electroluminescence kinetics in this class of films can be interpreted as a fingerprint of a distribution of dihedral angles, and therefore of distributed $\Delta E_{ST}$ and $f$ values among emitter molecules.
The activation energy extracted from temperature-dependent delayed emission can serve as an indirect structural probe for the film's twist distribution when combined with a computed $\Delta E_{ST}(\Theta)$ curve.
Molecular dynamics simulation of co-evaporation can predict the film's angle distribution and mean $\Delta E_{ST}$, connecting the deposition recipe directly to the expected TADF efficiency.

Reading between the lines

Editorial extensions of the paper, not claims the author makes directly.

If the twist distribution is set by thermal history, then deposition rate, substrate temperature, and post-deposition annealing should shift the measured activation energy; this is a testable prediction not made explicitly in the paper.
The same angle-distribution mechanism may explain why computed gas-phase $\Delta E_{ST}$ values often disagree with experiment for other sterically hindered donor-acceptor TADF emitters.
A direct structural probe of the film, such as solid-state NMR or pair-distribution-function analysis, could confirm the 70°–75° angle range without relying on the Arrhenius identification.
The $\Delta E_{ST}(\Theta)$ and $f(\Theta)$ trade-off suggests that emitter design should aim for a plateau region where both quantities are acceptable, rather than the single minimum of $\Delta E_{ST}$.

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Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, and a circularity audit.

Desk Editor's Note

read the letter

Let me give you the short version: this paper has a genuinely useful new result—linking the evaporated-film dihedral distribution of a new TADF emitter to the measured activation energy—but the headline claim of “excellent agreement” is overstated. The MD mean ΔEST is 91±6 meV, the experimental E_A is 72±5 meV, and the paper papers over that gap. Still, the experiments are careful and the computational pipeline is standard enough to be reproducible.

What’s new: for SBABz4, they show that the gas-phase 86° twist gives ΔEST≈15 meV and near-zero oscillator strength, while the film acquires a bimodal distribution around 70° and 110°, which would raise both ΔEST and f. They measure 80% horizontal dipoles, a nice outcoupling result. The MD evaporation protocol follows Tonnelé and Muccioli, and they parameterize the force field for this molecule. So the specific quantitative claim for this emitter is new.

The soft spots are real but not fatal. First, the only experimental handle on ΔEST is the Arrhenius slope of k_RISC from trPL over a 45 K window. The rate model leading to Eq. (3) makes assumptions about q30 and temperature-independent prefactors; the paper doesn’t flag that E_A may contain reorganization or phonon contributions. If E_A is even partly something else, the inferred 70–75° range is not unique. I’d want a phosphorescence onset or a full kinetic decomposition as a cross-check. Second, the MD mean gap does not match the experiment; 91±6 meV is outside the experimental error of 72±5. The distribution’s peaks may overlap the experimental value, but the mean is not the experimental value. The abstract’s “immediately leads to the experimentally obtained energy gap” is simply not what the numbers show. Third, the computed ΔEST(Θ) curve is one functional (LC-BLYP with re-tuned γ) and one dielectric constant (ε=3); no uncertainty is propagated into the 70–75° inference.

I would not desk-reject this. The workflow is valuable for the OLED/TADF community, and the experiments look solid. But the authors need to either get an independent ΔEST or honestly discuss why E_A might not equal ΔEST, and they need to address the 91 vs 72 meV discrepancy instead of calling it excellent. Send it to a good referee, but with a clear request to push on these points.

Referee Report

3 major / 4 minor

Summary. The paper studies the deep-blue TADF emitter SBABz4 by combining temperature-dependent time-resolved photoluminescence and electroluminescence, TD-DFT calculations, and molecular dynamics simulations of the co-evaporation process. The authors report that the relaxed ground-state dihedral angle of 86° between donor and acceptor gives a computed ΔEST of only 15 meV, whereas the experimentally derived activation energy of 72±5 meV implies that the active film conformations have donor–acceptor dihedral angles around 70°–75°. Molecular dynamics simulations of a deposited SBABz4:DPEPO film yield a distribution of torsion angles whose mean ΔEST is reported as 91±6 meV, which the paper describes as matching the experimental value. The manuscript also characterizes an 80% horizontal dipole orientation and performs optical simulations of the OLED stack to estimate achievable external quantum efficiencies.

Significance. If validated, the central claim—that the effective donor–acceptor dihedral angle in a working TADF film is a processing-dependent quantity that simultaneously determines ΔEST and oscillator strength—would be an important design insight for deep-blue TADF emitters. The paper is strong in its experimental scope: it presents temperature-dependent trPL and trEL, angular photoluminescence for dipole orientation, OLED device results, and optical modeling. The computational strategy is also sophisticated, using γ-tuned LC-BLYP/TDA-TD-DFT, PCM for the film environment, ADC(2) validation, and MD simulations that explicitly mimic vapor deposition. However, the quantitative agreement between the MD mean ΔEST and the experimental activation energy is not as close as the abstract and introduction claim, and the identification of the Arrhenius slope with ΔEST is an assumption that needs independent support.

major comments (3)

[Abstract and Section 2, Figure 4b–d] The statement that the MD simulations "immediately lead to the experimentally obtained energy gap" is not supported by the reported numbers: the MD mean ΔEST is 91±6 meV, whereas the experimental value is 72±5 meV. This is a discrepancy of about 19 meV, roughly 2.4 combined standard deviations, and the blue region representing the MD mean does not overlap the orange experimental band in Figure 4b. The authors should report the full distribution of ΔEST predicted by the MD snapshot rather than only its mean, and either demonstrate that the distribution is consistent with the experimental uncertainty or soften the quantitative claim.
[Section 2, Eq. (3) and Figure 4a] The inference that the film torsion angles are in the range 70°–75° depends critically on equating the Arrhenius slope EA obtained from ln(k_RISC) with ΔEST. The paper provides no independent spectroscopic determination of ΔEST (e.g., from phosphorescence onset or from a complete kinetic decomposition of the transients), and the Supporting Information derivation assumes temperature-independent rate constants and neglects possible reorganization-energy or host-polarization contributions to the apparent activation energy. The authors themselves note that Eq. (3) is valid only for trPL because trEL is contaminated by exciton–charge quenching, leaving a single 45 K fitting window (295–340 K) in one measurement channel. This assumption is load-bearing for the torsion-angle inference and should be justified explicitly or replaced by an independent ΔEST measurement.
[Section 2, Figure 4b and Supporting Information] The claim that the experimental 72±5 meV gap "can only be explained" by torsion angles of 70°–75° rests on a single computed ΔEST(Θ) curve. The curve depends on the choice of range-separation parameter γ (retuned to 0.051 Bohr⁻¹ in the PCM calculation), the dielectric constant ε=3, and the TD-DFT functional, none of which is propagated into the angle inference. A sensitivity study varying ε and the functional, or a comparison with the ADC(2) results already presented in Table S1, would be needed to establish that the inferred angle range is unique and not an artifact of the chosen computational protocol.

minor comments (4)

[Section 2, paragraph after Figure 4a] The sentence "The activation energy according to equation (1) is (72±5) meV" appears to refer to Eq. (3), not Eq. (1); please correct the equation citation.
[Figure 4d and accompanying text] The text states that the two local maxima at Θ1≈70° and Θ2≈110° coincide with the experimental value and with the theoretical value obtained from MD, but the MD mean ΔEST (91±6 meV) is distinct from the experimental 72±5 meV. The figure legend and text should clearly distinguish the experimental orange marker, the MD blue region, and the specific ΔEST values they represent to avoid implying an overlap that the numbers do not show.
[Supporting Information, rate-equation derivation] In the SI, the displayed derivation around "The reverse intersystem crossing can then be written as" is missing the final closed-form expression for k_RISC; please ensure all steps and final formulas are fully typeset.
[Introduction and Abstract] The introduction claims "excellent agreement" between theoretical and experimental activation energies, while the abstract claims the MD result "immediately leads to" the experimental gap; given the 91 vs 72 meV difference, the wording should be moderated to reflect the actual quantitative agreement.

Circularity Check

0 steps flagged · score 0.0 of 10

No circularity: the experimental activation energy, TD-DFT ΔEST(Θ) curve, and MD torsion distribution are independently obtained; the comparison is a test, not a tautology.

full rationale

The paper's central derivation chain is not circular. The experimental value (72±5 meV) is obtained from the Arrhenius slope of ln(k_RISC) extracted from temperature-dependent trPL using Eq. (3), under a stated three-level kinetic model. The computed ΔEST(Θ) curve is produced by TDA/TD-DFT with a γ-tuned LC-BLYP functional, where γ is tuned to the ionization potential, not to ΔEST, and the dielectric constant is an external input. The MD torsion distribution comes from a force field fitted to B3LYP-D3BJ reference energies and RESP charges, not to the experimental singlet–triplet gap. Thus the torsion-angle inference is a genuine comparison between independently derived quantities rather than a fit or a definitional identity. Some prior work by the same group is cited for the emitter's photophysics and PLQY (refs. 20 and 22), and the SI uses those values for rate-equation approximations, but these are external measurements used as inputs, not the target result, so they are not load-bearing circularity. The equating of E_A with ΔEST is an assumption of the three-level TADF model, and the MD mean of 91±6 meV does not numerically match 72±5 meV; both are correctness/robustness concerns, not evidence that a prediction reduces to its inputs by construction. No circular step satisfying the evidentiary standard was found.

Assumptions & free parameters 3 free parameters · 4 assumptions · 0 invented entities

The paper's conclusion that the film dihedral angle is around 70°-75° depends on a chain of computational choices: a tuned range-separation functional, a chosen dielectric constant, a fitted force field for MD, and the assumption that the Arrhenius energy is the singlet-triplet gap. None of these are fitted to the target 72 meV result, but each carries uncertainty that is not propagated into the final comparison.

free parameters (3)

γ range-separation parameter (LC-BLYP) = 0.165 Bohr^-1 (gas phase); 0.051 Bohr^-1 (film with ε=3)
Tuned to minimize the difference between the calculated -HOMO energy and the vertical ionization potential. This is a system-specific functional parameter that affects the computed excitation energies and gaps, though it is not fitted to the target ΔEST value.
Dielectric constant ε in PCM for film TD-DFT = 3
Chosen as a 'fair estimation for organic solids' (SI, Computational Details, Molecular Dynamics section). The computed film ΔEST values depend on this choice.
AMBER force field parameters for MD (bonds, angles, dihedrals, RESP charges) = Not provided numerically
Fitted to reproduce B3LYP-D3BJ/6-31G(d,p) reference energies using ffTK and RESP charges. The dihedral angle distribution from MD, which is the basis for the predicted ΔEST distribution, depends on these parameters.

assumptions (4)

domain assumption The three-level rate model (CT1, CT3, S0) with the approximations listed in the SI (e.g., kF ≈ kISC, kRISC ≈ q30, one radiative decay channel) accurately describes the transient kinetics.
Needed to derive equation (3), from which the experimental activation energy is extracted; the approximations are stated but not separately validated.
domain assumption The measured activation energy E_A equals the singlet-triplet gap ΔEST.
The paper overlays the experimental E_A of 72±5 meV directly on the computed ΔEST(Θ) curve to infer torsion angles. This identification is load-bearing and not independently justified.
domain assumption The MD deposition protocol (one molecule per 250 ps at 400 K, annealing at 400 K, equilibration and production at 300 K) reproduces the structure of the experimentally co-evaporated film.
The predicted torsion distribution of 70°-110° comes from this simulation; if the deposition model is wrong, the comparison to experiment loses its basis.
domain assumption TDA/TD-DFT with a γ-tuned LC-BLYP functional gives accurate relative singlet-triplet gaps as a function of torsion angle, and PCM with ε=3 accounts for the host environment.
The entire mapping between measured activation energy and inferred torsion angles rests on the accuracy of this electronic structure method.

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Cite this review

Pith. "Pith review of Getting the Right Twist: Influence of Donor-Acceptor Dihedral Angle on Exciton Kinetics and Singlet-Triplet Gap in Deep Blue Thermally Activated Delayed Fluorescence Emitter." pith.science (2026). https://pith.science/paper/E6GXEKU5

@misc{pith2026190807303,
  author       = {Pith},
  title        = {Pith review of: Getting the Right Twist: Influence of Donor-Acceptor Dihedral Angle on Exciton Kinetics and Singlet-Triplet Gap in Deep Blue Thermally Activated Delayed Fluorescence Emitter},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/E6GXEKU5}},
  note         = {Machine review of arXiv:1908.07303}
}

read the original abstract

Here, a novel deep blue emitter SBABz4 for use in organic light-emitting diodes (OLED) is investigated. The molecular design of the emitter enables thermally activated delayed fluorescence (TADF), which we examine by temperature-dependent time-resolved electroluminescence (trEL) and photoluminescence (trPL). We show that the dihedral angle between donor and acceptor strongly affects the oscillator strength of the charge transfer state alongside the singlet-triplet gap. The angular dependence of the singlet-triplet gap is calculated by time-dependent density functional theory (TD-DFT). A gap of 15 meV is calculated for the relaxed ground state configuration of SBABz4 with a dihedral angle between the donor and acceptor moieties of 86{\deg}. Surprisingly, an experimentally obtained energy gap of 72+/-5 meV can only be explained by torsion angles in the range of 70{\deg}-75{\deg}. Molecular dynamics (MD) simulations showed that SBABz4 evaporated at high temperature acquires a distribution of torsion angles, which immediately leads to the experimentally obtained energy gap. Moreover, the emitter orientation anisotropy in a host matrix shows an 80% ratio of horizontally oriented dipoles, which is highly desirable for efficient light outcoupling. Understanding intramolecular donor-acceptor geometry in evaporated films is crucial for OLED applications, because it affects oscillator strength and TADF efficiency.

Figures

Figures reproduced from arXiv: 1908.07303 by the authors.

**Figure 1.** (a) left-hand side: structural formula of SBABz4 and a sketch of the linear A-DxD-A structure. right-hand side: Kohn–Sham LUMO and HOMO of SBABz4. (b) Angle-resolved PL intensity of coevaporated 10wt%SBABz4:DPEPO at a wavelength of 450 nm (squares). The fit (red trace) reveals a fraction of 80% of horizontal dipoles in the film. Note that all emission wavelengths were taken into account in the analysis but only tha… view at source ↗

**Figure 2.** (a) Simulation of the maximum possible EQE (color-coded on the right) in dependence of the transport layer thicknesses. The marked values (open symbols) reveal that the realized device structure (star symbol) is very close to the theoretical optimum (diamond symbol). (b) CIE-color coordinates (0.16, 0.09). (c) Schematic device stack of 10wt% SBABz4:DPEPO based OLED (d) EQE of a working SBABz4:DPEPO device versus cur… view at source ↗

**Figure 3.** (a) trPL and (b) trEL-transients. A double stretched exponential fit is applied to extract the temperature dependence of kRISC. The inset shows the trEL transients in lin-lin-scale. (c) Rate model for a three-level-system of SBABz4. The dashed lines indicate loss mechanisms to the ground state. Figure 3a and 3b show the time-resolved measurements of SBABz4:DPEPO for PL and EL. The transient curves contain prompt and… view at source ↗

Figures from the paper (1 more)

**Figure 4.** Figure 4: (a) From the Arrhenius plot follows an activation energy for RISC EA = (72 ± 5) meV (b) Computed singlet–triplet gap ∆𝐸𝑆𝑇 (red trace) for SBABz4 in dependence of the dihedral angle Θ between A and D (with the other A-D dihedral angle kept fixed at 90°). TD-DFT calcula…

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Works this paper leans on

12 extracted references · 11 canonical work pages

[1]

R.; Pichler, K.; Greenham, N

(1) Brown, A. R.; Pichler, K.; Greenham, N. C.; Bradley, D. D. C.; Friend, R. H.; Holmes, A. B. Optical Spectroscopy of Triplet Excitons and Charges Excitations in poly(p-phenylenevinylene) light- emitting diodes. Chem. Phys. Lett. 1993, 210, 1–3, 61–66. (2) Cleave, V.; Yahioglu, G.; Le Barny, P.; Friend, R.H.; Tessler, N. Harvesting Singlet and Triplet E...

work page 1993
[4]

Turbomole

(8) Furche, F.; Ahlrichs, R.; Hättig, C.; Klopper, W.; Sierka, M.; Weigend, F. Turbomole. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2014, 4, 2, , 91-100. 39 (9) Muccioli, L.; D’Avino, G.; Zannoni, C. Simulation of Vapor-Phase Deposition and Growth of a Pentacene Thin Film on C 60 (001). Adv. Mater. 2011, 23, 39, 4532-4536. (10) Tonnelé, C.; Stroet, M.; Ca...

work page 2014
[6]

DFT and TDA/TD -DFT computations are performed using Gaussian16 and the ADC(2) computations are performed employing Turbomole 7.1.1.[7,8] 26 Table S1

All computations are done in gas phase. DFT and TDA/TD -DFT computations are performed using Gaussian16 and the ADC(2) computations are performed employing Turbomole 7.1.1.[7,8] 26 Table S1. The excitation energies (E) and oscillator strengths (f) of SBABz4 employing TDA/TD- LC-BLYP*/6-31G(d,p). CT and LE denote charge-transfer and localized excitations, ...

work page 2000
[10]

(12) Sun, H.; Hu, Z.; Zhong, C.; Chen, X.; Sun, Z.; Br édas, J. L. Impact of Dielectric Constant on the Singlet-Triplet Gap in Thermally Activated Delayed Fluorescence Materials. J. Phys. Chem. Lett. 2017, 8, 11, 2393-2398. (13) Van Der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. C. GROMACS: Fast, Flexible, and Free. J. C...

work page 2017
[11]

(2) Becke, A. D. Density -Functional Thermochemistry. III. The Role of Exact Exchange. J. Chem. Phys. 1993, 103, 3–4, 361–363. (3) Grimme, S.; Ehrlich, S.; Goerigk, L. Effect of the Damping Function in Dispersion Corrected Density Functional Theory. J. Comput. Chem. 2011, 32, 7, 1456-1465. (4) Stein, T.; Kronik, L.; Baer, R. Reliable Prediction of Charge ...

work page 1993
[20]

(only radiative decay from singlet, since the prompt PL component is temperature -independent, Supporting Information in previous publication Figure S10a [20]) (phosphorescence was not observed at room temperature); (the rate constant of radiative decay from the singlet is close to the ISC rate constant, since the triplet is effectively populated); (rate ...

work page 1994
[225]

A.; Kudriashova, L

(20) Drigo, N. A.; Kudriashova, L. G.; Weissenseel, S.; Sperlich, A.; Huckaba, A. J.; Nazeeruddin, M. K.; Dyakonov, V. Photophysics of Deep Blue Acridane- and Benzonitrile-Based Emitter Employing Thermally Activated Delayed Fluorescence. J. Phys. Chem. C 2018, 122, 39, 22796-22801

work page 2018
[258]

Highly Efficient Organic Light - Emitting Diodes from Delayed Fluorescence

(11) Uoyama, H.; Goushi, K.; Shizu, K.; Nomura, H.; Adachi, C. Highly Efficient Organic Light - Emitting Diodes from Delayed Fluorescence. Nature 2012, 492, 7428, 234–238. (12) Chen, X. K.; Tsuchiya, Y.; Ishikawa, Y.; Zhong, C.; Adachi, C.; Brédas, J. L. A New Design Strategy for Efficient Thermally Activated Delayed Fluorescence Organic Emitters: From Tw...

work page 2012

Show all 12 references

[1992]

(4) Minaev, B.; Jansson, E.; Ågren, H.; Theoretical Study of Phosphorescence in Dye Doped Light Emitting Diodes

46, 23, 15072. (4) Minaev, B.; Jansson, E.; Ågren, H.; Theoretical Study of Phosphorescence in Dye Doped Light Emitting Diodes. Nat. Transit. orbitals J. Chem. Phys. 2006, 125 , 1, 234704. (5) Wong, M. Y.; Zysman ‐Colman, E. Purely Organic Thermally Activated Delayed Fluoresce...

2006
[1995]

(15) Abraham, M

91, 1-3, 43-56. (15) Abraham, M. J.; Murtola, T.; Schulz, R.; Páll, S.; Smith, J. C.; Hess, B.; Lindah, E. Gromacs: High Performance Molecular Simulations through Multi-Level Parallelism from Laptops to Supercomputers. SoftwareX 2015, 1, 19-25. (16) Mayne, C. G.; Saam, J.; Sch...

2015
[2015]

Thermally Activated Delayed Fluorescence from Sn4+ --Porphyrin Complexes and Their Application to Organic Light Emitting Diodes—A Novel Mechanism for Electroluminescence

(31) Endo, A.; Ogasawara, M.; Takahashi, A.; Yokoyama, D.; Kato, Y.; Adachi, C. Thermally Activated Delayed Fluorescence from Sn4+ --Porphyrin Complexes and Their Application to Organic Light Emitting Diodes—A Novel Mechanism for Electroluminescence. Adv. Mater. 2009, 21, 47, 4802–

2009
[4806]

Simulation of Vapor -Phase Deposition and Growth of a Pentacene Thin Film on C 60 (001)

(32) Muccioli, L.; D’Avino, G.; Zannoni, C. Simulation of Vapor -Phase Deposition and Growth of a Pentacene Thin Film on C 60 (001). Adv. Mater. 2011, 23, 39, 4532-4536. 22 (33) Tonnelé, C.; Stroet , M.; Caron, B.; Clulow, A. J.; Nagiri, R. C. R.; Malde, A. K.; Burn, P. L.; Ge...

2011

Pith tools

Reviewed August 14, 2026 · model on record in the stance chip above.

[1] [1]

R.; Pichler, K.; Greenham, N

(1) Brown, A. R.; Pichler, K.; Greenham, N. C.; Bradley, D. D. C.; Friend, R. H.; Holmes, A. B. Optical Spectroscopy of Triplet Excitons and Charges Excitations in poly(p-phenylenevinylene) light- emitting diodes. Chem. Phys. Lett. 1993, 210, 1–3, 61–66. (2) Cleave, V.; Yahioglu, G.; Le Barny, P.; Friend, R.H.; Tessler, N. Harvesting Singlet and Triplet E...

work page 1993

[2] [4]

Turbomole

(8) Furche, F.; Ahlrichs, R.; Hättig, C.; Klopper, W.; Sierka, M.; Weigend, F. Turbomole. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2014, 4, 2, , 91-100. 39 (9) Muccioli, L.; D’Avino, G.; Zannoni, C. Simulation of Vapor-Phase Deposition and Growth of a Pentacene Thin Film on C 60 (001). Adv. Mater. 2011, 23, 39, 4532-4536. (10) Tonnelé, C.; Stroet, M.; Ca...

work page 2014

[3] [6]

DFT and TDA/TD -DFT computations are performed using Gaussian16 and the ADC(2) computations are performed employing Turbomole 7.1.1.[7,8] 26 Table S1

All computations are done in gas phase. DFT and TDA/TD -DFT computations are performed using Gaussian16 and the ADC(2) computations are performed employing Turbomole 7.1.1.[7,8] 26 Table S1. The excitation energies (E) and oscillator strengths (f) of SBABz4 employing TDA/TD- LC-BLYP*/6-31G(d,p). CT and LE denote charge-transfer and localized excitations, ...

work page 2000

[4] [10]

(12) Sun, H.; Hu, Z.; Zhong, C.; Chen, X.; Sun, Z.; Br édas, J. L. Impact of Dielectric Constant on the Singlet-Triplet Gap in Thermally Activated Delayed Fluorescence Materials. J. Phys. Chem. Lett. 2017, 8, 11, 2393-2398. (13) Van Der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. C. GROMACS: Fast, Flexible, and Free. J. C...

work page 2017

[5] [11]

(2) Becke, A. D. Density -Functional Thermochemistry. III. The Role of Exact Exchange. J. Chem. Phys. 1993, 103, 3–4, 361–363. (3) Grimme, S.; Ehrlich, S.; Goerigk, L. Effect of the Damping Function in Dispersion Corrected Density Functional Theory. J. Comput. Chem. 2011, 32, 7, 1456-1465. (4) Stein, T.; Kronik, L.; Baer, R. Reliable Prediction of Charge ...

work page 1993

[6] [20]

(only radiative decay from singlet, since the prompt PL component is temperature -independent, Supporting Information in previous publication Figure S10a [20]) (phosphorescence was not observed at room temperature); (the rate constant of radiative decay from the singlet is close to the ISC rate constant, since the triplet is effectively populated); (rate ...

work page 1994

[7] [225]

A.; Kudriashova, L

(20) Drigo, N. A.; Kudriashova, L. G.; Weissenseel, S.; Sperlich, A.; Huckaba, A. J.; Nazeeruddin, M. K.; Dyakonov, V. Photophysics of Deep Blue Acridane- and Benzonitrile-Based Emitter Employing Thermally Activated Delayed Fluorescence. J. Phys. Chem. C 2018, 122, 39, 22796-22801

work page 2018

[8] [258]

Highly Efficient Organic Light - Emitting Diodes from Delayed Fluorescence

(11) Uoyama, H.; Goushi, K.; Shizu, K.; Nomura, H.; Adachi, C. Highly Efficient Organic Light - Emitting Diodes from Delayed Fluorescence. Nature 2012, 492, 7428, 234–238. (12) Chen, X. K.; Tsuchiya, Y.; Ishikawa, Y.; Zhong, C.; Adachi, C.; Brédas, J. L. A New Design Strategy for Efficient Thermally Activated Delayed Fluorescence Organic Emitters: From Tw...

work page 2012