These files are interactive Python Jupyter Notebooks hosted on Google Colaboratory, which enable the execution of scripts online using Google’s cloud computing resources. Alternatively, they can be stored locally and executed using local Jupyter Lab/Notebook or other compatible software. Please note that adjustments may be necessary for code snippets related to file reading and writing if opting for local execution.

Admittedly, we are amature programmers. Any feedback on errors or potential script improvements would be much appreciated.

Scripts related to reaction kinetics:

• Fitting simple bimolecular kinetic data to determine the rate constant (irreversible A + B > C, considering [A] and [B]). link
• Fitting simple bimolecular kinetic data to determine the rate constant (irreversible A + B > C, considering [A], [B], and [C]). link
• Fitting simple bimolecular kinetic data to determine the rate constants (reversible A + B <> C, considering [A], [B], and [C]). link
  * A sample dataset (link) is available for use with above three notebooks.
• Comparing the temperature effect on reactions with different activation energy (Ea, Arrhenius model). link
• Simulating the distribution of species (reactants and products) for two competing reactions. link

(Simple) Hückel molecular orbitals theory:

• Generating Hückel Hamiltonian matrix from molecular SMILES string and calculate the orbital energies and coefficients. link

Chemical equilibrium:

• Examining the distribution of polyprotic acid/base species as a function of pH. link