/GST

Primary LanguageJupyter Notebook

Strategies for a Computer-Aided Discovery of Novel Open-Shell Polymers

This repository hosts the raw data, such as the calculated energies and the SMILES strings used, for the Strategies for a Computer-Aided Discovery of Novel Open-Shell Polymers paper.

https://pubs.acs.org/doi/10.1021/acs.jpclett.2c00509