Understanding Electrochemical Reversibility using Density Functional Theory: Bridging Theoretical Scheme of Squares and Experimental Cyclic Voltammetry

# Scheme of Squares

## Overview

The `SchemeOfSquares.tar` archive contains essential data and examples related to our research on redox reactions. The contents are organized into two primary subfolders: `datasets` and `examples`.

## Getting Started

### Extracting the Archive

To extract the contents of the `SchemeOfSquares.tar` file, use the following command in a Linux environment:

```sh
tar -xvf SchemeOfSquares.tar
```

### Directory Structure

After extracting, you will find the following structure:

- **datasets/**
  - **ET/**: Contains Gaussian input and output files for electron transfer (ET) redox reactions.
  - **PET/**: Contains Gaussian input and output files for proton-coupled electron transfer (PET) redox reactions.
  
- **examples/**: Includes sample cases discussed in the main paper, along with the corresponding scaling code.

## Details

### Datasets

- **ET Subfolder**: Houses all the data files related to electron transfer reactions. Each file here represents a specific reaction and contains Gaussian input and output data.
- **PET Subfolder**: Contains data files for proton-coupled electron transfer reactions, similarly structured with Gaussian input and output data.

### Examples

- The `examples` folder provides illustrative samples that were elaborated upon in the main research paper. This includes the scaling code necessary for replicating the results.

## References

For a comprehensive understanding of the data and examples provided, please refer to the main paper associated with this repository.

## Contact

For any questions or further information, please contact Amir Mahdian / Arsalan Hahsemi  at firstname.lastname@aalto.fi.