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.
Data, scripts and supporting information on Ground State Triplets paper
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.
Data, scripts and supporting information on Ground State Triplets paper
https://pubs.acs.org/doi/10.1021/acs.jpclett.2c00509