ICz-Based MR-TADF Emitters: Absorption and Emission Spectra for Molecular Design

Tianhao Tan published a dataset on figshare in April 2026 for revealing design rules for bathochromic narrowband emission in ICz-based MR-TADF emitters. The dataset, 120.1 KB in size, contains calculated absorption and emission spectra. Calculations were performed using the TVCF method in MOMAP software, with electronic energy and structure computed at the B3LYP-D3(BJ)/6-31G* level.

Use Cases

• Predicting photophysical properties of MR-TADF emitters based on calculated absorption spectra.
• Developing machine learning models for molecular design based on electronic structure calculations.
• Identifying structure-property relationships for bathochromic emission based on spectral data.

Strengths

• Dataset is 120.1 KB, indicating a focused and manageable size for initial analysis.
• Specific computational methods (TVCF/MOMAP, B3LYP-D3(BJ)/6-31G*) are documented, providing reproducibility context.

Limitations

• Row count is unknown, which may limit suitability assessment for large-scale modeling.
• Column-level documentation is absent; field semantics must be inferred after download.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

Tianhao Tan

Collection Method

Calculations performed using the TVCF method in MOMAP software and electronic structure calculations at the B3LYP-D3(BJ)/6-31G* level.

Freshness

Last updated 2026-04-22 09:51:35; freshness should be verified.