Calculations for "Alternating Donor-Acceptor Thienoacenes Featuring Up to 23 Linearly Fused Rings"

This repository contains computational material in the interactive Jupyter notebooks and data files supported by the MLatom program used for generating and analyzing the calculations in the study:

Jian-Cheng Song, Xin-Yu Tong, Jing-Jing Guo, Bai-Yang Qian, Jianbin Lin, Pavlo O. Dral, Hui-Jun Zhang. Alternating Donor-Acceptor Thienoacenes Featuring Up to 23 Linearly Fused Rings. Org. Lett., 2025, 27, 3753–3759. DOI: https://doi.org/10.1021/acs.orglett.5c00928.

Content description

• ita.ipynb - Jupyter notebook.
• ita.html - its version in html format so that it can be browsed with any web browser (CLICK HERE TO BROWSE).
• calculations folder containing the parsed calculation data in MLatom format (also saving space). The full data can be accessed on figshare.

Prerequisites

If you want to run Jupyter notebook, you will need MLatom 3.16.2 or higher (the notebook was last tested with MLatom 3.19.1).

To perform UAIQM calculations the user would need to either use Aitomic locally or run simulations on the XACS cloud for free (see instructions.

Contributors

• Calculations were performed by Xin-Yu Tong.
• Analysis of calculations and preparation of the notebook by Xin-Yu Tong and Pavlo O. Dral.