https://github.com/aspuru-guzik-group/rational-design-of-organic-molecules-with-inverted-gaps
Code and data for "Rational Design of Organic Molecules with Inverted Gaps between First Excited Singlet and Triplet".
https://github.com/aspuru-guzik-group/rational-design-of-organic-molecules-with-inverted-gaps
Science Score: 36.0%
This score indicates how likely this project is to be science-related based on various indicators:
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○CITATION.cff file
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✓codemeta.json file
Found codemeta.json file -
○.zenodo.json file
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✓DOI references
Found 7 DOI reference(s) in README -
✓Academic publication links
Links to: zenodo.org -
○Academic email domains
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○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (4.6%) to scientific vocabulary
Repository
Code and data for "Rational Design of Organic Molecules with Inverted Gaps between First Excited Singlet and Triplet".
Basic Info
- Host: GitHub
- Owner: aspuru-guzik-group
- License: other
- Default Branch: main
- Size: 61.3 MB
Statistics
- Stars: 1
- Watchers: 5
- Forks: 0
- Open Issues: 0
- Releases: 1
Metadata Files
README.md
Supplementary Material for "Rational Design of Organic Molecules with Inverted Gaps between First Excited Singlet and Triplet"
Robert Pollice, Benjamin Ding, Alán Aspuru-Guzik
Preprint: https://doi.org/10.26434/chemrxiv-2023-w65hb
Paper: https://doi.org/10.1016/j.matt.2024.01.002
Contact: r.pollice@rug.nl and aspuru@utoronto.ca
This repository contains template input files (inputs), computation results (results), optimized geometries (xyzs), a list of all compounds studied in the paper together with their SMILES (numberssmiles.txt), and a list of compound labels discussed in the main text of the paper (mainsi_numbers.txt). The xyz files are provided as split tar archive. To combine and extract this archive, you can use the following command: cat xyz.tar.part.* | tar -x
License: 
CC BY-NC-SA 4.0
DOI: 
Owner
- Name: Aspuru-Guzik group repo
- Login: aspuru-guzik-group
- Kind: organization
- Website: http://aspuru.chem.harvard.edu/
- Repositories: 30
- Profile: https://github.com/aspuru-guzik-group
GitHub Events
Total
- Release event: 1
- Watch event: 1
- Push event: 2
- Create event: 1
Last Year
- Release event: 1
- Watch event: 1
- Push event: 2
- Create event: 1