Ab initio Kinetics of Electrochemical Reactions using Computational Ferrocenium Electrode - Simulation code

Cyclic voltammetry simulation code comprises of ORCA output files parser (parsers.py) which extracts thermodynamic results of quantum chemical calculations. database_builder.py collects thermodynaimc data from ORCA calculations to .csv table. data_manager.py generates all possible combinations of species from .csv table generated by database_builder.py and creates a table with reaction thermodynamic and kinetic parameters.

CV.py code produces cyclic voltammetry simulation of a system of reaction from the reactions database generated by data_manager.py. data.py file contains experimental values of solvents dielectric permitivities and refractive indexes, and also includes data about solvents viscosity. To use this code execute Main_code.py which links all previously mentioned files all together.