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mechanistic-chemistry

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angzeli / Reaction-Energy-Profiles-Python

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A clean Jupyter notebook demonstrating how to construct and visualise reaction free-energy profiles (ΔG) using Python, NumPy, and Matplotlib. Includes examples of two-path, branched, and three-way cheletropic/Diels–Alder mechanistic pathways, with Hartree-to-kJ/mol conversion, safety checks, smoothing functions, and publication-quality figures.

python chemistry data-visualization scientific-visualization computational-chemistry matplotlib physical-chemistry reaction-coordinate reaction-profiles energy-diagrams mechanistic-chemistry
  • Updated Nov 17, 2025
  • Jupyter Notebook

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