Software

graphRC is a tool for internal coordinate analysis of vibrational modes. It idnetifies bond formation/breaking, angle changes, and idheral rotations from vibrational trajectories to replace IRC analysis of transition states.
J. Chem. Theory Comput. 2026, ASAP (doi:10.1021/acs.jctc.5c02073)

This web tool was built to test MOPAC input files and run small batch jobs.

xyzrender is a Python package developed by Alister Goodfellow in BNNLab to visualise structures for publications and websites. The code is available at https://github.com/aligfellow/xyzrender.

CAUSol is a tool for predicting solubility in organic solvents and water

Nature Communications 2020, 11, 5753 (doi:10.1038/s41467-020-19594-z).

Surfactant_Map is a tool for selecting and optimising surfactant in surfactant-enabled organic reactions in water. The map was generated by PCA of 100 commercial surfactants.

Chemical Science 2024, 15, 5764-5774 (doi:10.1039/D3SC06311A).