Understanding Electrochemical Reversibility using Density Functional Theory: Bridging Theoretical Scheme of Squares and Experimental Cyclic Voltammetry
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# 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: ```shtar -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.
# 平方方案数据集（Scheme of Squares） ## 概览 本`SchemeOfSquares.tar`压缩包包含与我们氧化还原反应（redox reaction）研究相关的核心数据与示例，其内容分为两个主要子文件夹：`datasets`与`examples`。 ## 快速上手 ### 解压压缩包 在Linux环境中执行以下命令即可解压本压缩包： shtar -xvf SchemeOfSquares.tar ### 目录结构 解压完成后，将得到如下目录结构： - **datasets/** - **ET/**：存储电子转移（electron transfer, ET）氧化还原反应的Gaussian（高斯量化软件）输入与输出文件。 - **PET/**：存储质子耦合电子转移（proton-coupled electron transfer, PET）氧化还原反应的Gaussian（高斯量化软件）输入与输出文件。 - **examples/**：包含主论文中讨论的示例案例及对应的缩放代码。 ## 详细说明 ### 数据集 - **ET子文件夹**：收纳所有与电子转移反应相关的数据文件，每个文件对应一个特定反应，包含Gaussian（高斯量化软件）输入与输出数据。 - **PET子文件夹**：存储质子耦合电子转移反应的数据文件，结构与ET子文件夹一致，同样包含Gaussian（高斯量化软件）输入与输出数据。 ### 示例 `examples`文件夹提供了主研究论文中详细阐述的演示示例，其中包含复现研究结果所需的缩放代码。 ## 参考文献 如需全面了解本数据集与示例的相关内容，请参阅本仓库关联的主研究论文。 ## 联系方式 如有任何疑问或需要进一步信息，请联系Amir Mahdian与Arsalan Hahsemi，邮箱地址为firstname.lastname@aalto.fi.
