This is the first version of HyATraX. In this release, the following core features are included:
- H-abstractions in PAHs by H atoms or hydroxyl radicals
- transition states for C-H, N-H, and O-H bonds in PAHs
- C-H bonds can be subdivided in aromatic bonds and aldehyde groups
- reaction products of hydrogen abstraction reactions
- quantum chemical refinement with TURBOMOLE
This version serves as the foundation for future enhancements and improvements. Feedback and suggestions are highly welcome!