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Quarto/ ├── README.md # Project documentation (this file) ├── _quarto.yml # Global Quarto configuration ├── ├── 📄 Source Documents │ ├── index.qmd # Main website/landing page │ ├── html-report.qmd # ...

The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jctc.5c00103.