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 [email protected].