graphRC |
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) |
MOPAC-web Tool |
This web tool was built to test MOPAC input files and run small batch jobs.. |
xyzrender Web tool |
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. |
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CAUSol is a tool for predicting solubility in organic solvents and water Nature Communications 2020, 11, 5753 (doi:10.1038/s41467-020-19594-z). |
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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). |
