Comprehensive analysis of DFT-3C methods with B3LYP and experimental data

NIAID Data Ecosystem2026-05-01 收录

计算化学方法验证

有机光电材料

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https://zenodo.org/record/10565551 数据链接链接失效反馈

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This is the dataset for the publication, Comprehensive analysis of DFT-3C methods with B3LYP and experimental data to model optoelectronic properties of tetracene.

创建时间：

2024-01-25

Tuning Singlet Fission in π‑Bridge‑π Chromophores

有机光电材料

单线态裂分动力学

We have designed a series of pentacene dimers separated by homoconjugated or nonconjugated bridges that exhibit fast and efficient intramolecular singlet exciton fission (iSF). These materials are dis

NIAID Data Ecosystem50

Synthesis, Structures, and Optoelectronic Properties of Pyrene-Fused Thioxanthenes

有机光电材料

多环芳烃形成

A series of pyrene-fused thioxanthenes have been synthesized via a new concise route, and their crystal structures and photophysical properties have been fully investigated. The eight-ring fused dipyr

NIAID Data Ecosystem20

Coplanar Oligo(p‑phenylenedisilenylene)s as SiSi Analogues of Oligo(p‑phenylenevinylene)s: Evidence for Extended π‑Conjugation through the Carbon and Silicon π‑Frameworks

硅基π共轭材料

有机光电材料

A series of oligo(p-phenylenedisilenylene)s (Si-OPVs 1–4), silicon analogues of oligo(p-phenylenevinylene)s, up to the tetramer have been synthesized and isolated by the introduction of a newly de

Figshare2016-02-12 更新10

1,3,4-Oxadiazole Containing Silanes as Novel Hosts for Blue Phosphorescent Organic Light Emitting Diodes

磷光材料

有机光电材料

Five rigid oxadiazole (OXD) containing silanes, denoted 1–5, have been developed with high morphological stability. Disruption of the π-aromatic conjugation by introduction of Si atoms leads to a larg

NIAID Data Ecosystem40

Synthesis and Characterization of Two Unsymmetrical Indenofluorene Analogues: Benzo[5,6]‑ s ‑indaceno[1,2‑ b ]thiophene and Benzo[5,6]‑ s ‑indaceno[2,1‑ b ]thiophene

有机光电材料

共轭分子合成与表征

The synthesis and characterization of two benzo-indaceno-thiophene compounds (anti-BIT and syn-BIT) are described. Two sequential Suzuki cross-couplings utilizing the halogen selectivity of this react

NIAID Data Ecosystem20

Comprehensive analysis of DFT-3C methods with B3LYP and experimental data

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