Citation

xyzrender uses xyzgraph and graphRC for all molecular graph construction — bond orders, aromaticity detection, NCI interactions, and TS bond detection. If you use xyzrender in published work, please cite:

A.S. Goodfellow* and B.N. Nguyen, J. Chem. Theory Comput., 2026, DOI: 10.1021/acs.jctc.5c02073

Preprint:

A.S. Goodfellow* and B.N. Nguyen, ChemRxiv, 2025, DOI: 10.26434/chemrxiv-2025-k69gt

BibTeX

@article{goodfellow2026xyzgraph,
  author  = {Goodfellow, A.S. and Nguyen, B.N.},
  title   = {Graph-Based Internal Coordinate Analysis for Transition State Characterization},
  journal = {J. Chem. Theory Comput.},
  year    = {2026},
  doi     = {10.1021/acs.jctc.5c02073},
}