Published April 21, 2026 | Version v1
Dataset Open

Thermokinetic Dataset for "A Multi-Scale Computational Framework Predicting Frontal Ring-Opening Metathesis Polymerization from Monomer Structure"

Authors/Creators

  • 1. ROR icon Massachusetts Institute of Technology

Contributors

  • 1. ROR icon Massachusetts Institute of Technology
  • 2. ROR icon University of Illinois Urbana-Champaign

Description

This dataset includes the vibrational frequencies, total energies, and XYZ structures of all species used in this work, pre-printed here. Further detail can be found in the README.md.

Chua, L. and Singhal, A. contributed equally to the creation of this dataset.

Files

Files (7.7 MB)

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md5:79577832c28695eb1f22101ec1aa55ce
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Additional details

Related works

Is supplement to
Preprint: https://doi.org/10.26434/chemrxiv.15000905/v1 (URL)

Funding

United States Department of Energy
Regenerative Energy-Efficient Manufacturing and Thermoset Polymeric Materials (REMAT), an Energy Frontier Research Center DE-SC0023457

Software

Repository URL
https://github.com/learningmatter-mit/FROMP-from-monomer