Deterministic Gaussian Sampling With Generalized Fibonacci Grids

Frisch, Daniel; Hanebeck, Uwe D.

doi:10.23919/fusion49465.2021.9626975

Cited by 76 publications

(80 citation statements)

References 28 publications

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“…In this work, all of the density functional theory (DFT) calculations were performed by Gaussian 09 11 software packages. The B3LYP 12 function together with 6-31G(d) 13 basis set (SDD 14 basis set for Pd) was used for the geometry optimization and frequency analysis.…”

Section: Methodsmentioning

confidence: 99%

A metal π-Lewis base activation model for Pd-catalyzed hydroamination of amines and 1,3-dienes

et al. 2023

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Section: Methodsmentioning

confidence: 99%

A metal π-Lewis base activation model for Pd-catalyzed hydroamination of amines and 1,3-dienes

et al. 2023

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“…Gas-phase molecule density functional theory (DFT) calculations were performed using the Gaussian 16 suite of programs at the ωB97XD/631-G(d,p) level of theory on the representative oligomer comprising three repeat units oriented in a trans – cis – trans geometry to represent the polymer backbone.…”

Section: Methodsmentioning

confidence: 99%

Phenazine-Substituted Poly(benzimidazobenzophenanthrolinedione): Electronic Structure, Thin Film Morphology, Electron Transport, and Mechanical Properties of an n-Type Semiconducting Ladder Polymer

et al. 2023

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Unlike naphthalene diimides, perylene diimides, and other classes of n-type conjugated polymers with numerous derivatives that enable understanding of structure–property relationships, the electronic structure and properties have not been reported for any derivative of ladder poly(benzimidazobenzophenanthroline) (BBL). Herein, we report the synthesis and properties of BBL-P, a phenazine derivative of BBL. In acid solution, BBL-P has a broad absorption spectrum with a lowest energy absorption peak at 840 nm due to protonation-enhanced intramolecular charge transfer. Compared to BBL, BBL-P thin films have decreased crystallinity with face-on molecular orientations on substrates, resulting in a substantially decreased field-effect electron mobility of 1.2 × 10–4 cm2/V s. BBL-P films have excellent mechanical properties exemplified by a Young modulus of 11 GPa. The results demonstrate that BBL-P is a promising n-type semiconducting polymer and provide new insights into the effects of backbone structure on electronic structure, thin film microstructure, and charge transport properties of conjugated ladder polymers.

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“…The long-range-corrected functional ωB97XD is chosen for all quantum chemical calculations because it captures both short- and long-range interactions and describes charge transfer states accurately . All quantum chemistry calculations are performed using the Gaussian 16 package …”

Section: Methodsmentioning

confidence: 99%

Dynamic Disorder Drives Exciton Dynamics in Diketopyrrolopyrrole–Thiophene-Containing Molecular Crystals

Jiang

Hirst

2023

J. Phys. Chem. C

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There is a growing interest in controllable molecular materials for potential nanophotonic and quantum information applications where excitons move beyond the incoherent transport regime. Thus, the ability to identify the key parameters that correlate with the efficiency of the transport of the excitation energy is highly desirable. In this work, we investigate the effects of the dynamic disorder on the transport of the exciton in molecular crystals of several mono-and dialkylated 1,4-diketo-3,6-dithiophenylpyrrolo[3-4-c]pyrrole derivatives. These systems exhibit great potential for photovoltaic applications due to their broad optical absorption and efficient charge transport. The exciton dynamics are studied using a model Hamiltonian, in which the thermal fluctuations of the excitonic coupling (nonlocal electron−phonon coupling), as well as the local exciton−phonon couplings, have been appropriately taken into account. The computed reorganization energies for the most feasible transport pathway (π−π stacking) for the excitons in UBEQUQ and UBEQOK molecular crystals are 0.366 and 0.357 eV, respectively. These values are comparable with the magnitude of the average excitonic coupling ⟨J⟩ (≈ 0.1 eV) for these two molecular crystals. In this instance, the local exciton−phonon coupling is not large enough to form a small exciton-polaron. In addition, substantial coherences are observed on a time scale of less than 100 fs, which indicates that the dynamic disorder is sufficient to overcome quantum dephasing and help drive exciton transport in this class of organic semiconductors. On the other hand, the diffusion of the excitons reduces significantly when the thermal fluctuations of the excitonic coupling are omitted. Thus, dynamic disorder plays a vital role in the transport of the exciton, and the ability to control this inherent property in molecular aggregates will provide valuable tools for the design and development of efficient organic semiconductors.

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Deterministic Gaussian Sampling With Generalized Fibonacci Grids

Cited by 76 publications

References 28 publications

A metal π-Lewis base activation model for Pd-catalyzed hydroamination of amines and 1,3-dienes

A metal π-Lewis base activation model for Pd-catalyzed hydroamination of amines and 1,3-dienes

Phenazine-Substituted Poly(benzimidazobenzophenanthrolinedione): Electronic Structure, Thin Film Morphology, Electron Transport, and Mechanical Properties of an n-Type Semiconducting Ladder Polymer

Dynamic Disorder Drives Exciton Dynamics in Diketopyrrolopyrrole–Thiophene-Containing Molecular Crystals

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