Computational data for the article »How adsorbed H, O, OH, and Cl affect plain adsorption of imidazole on copper« by Matjaž Dlouhy and Anton Kokalj

This dataset contains computational data that were generated from scratch for the manuscript entitled »How adsorbed H, O, OH, and Cl affect plain adsorption of imidazole on copper« by Matjaž Dlouhy and Anton Kokalj which was accepted for publication in Corrosion Science. In particular, it contains Quantum ESPRESSO input/output files.

The zip file unzips into the folder: MendeleyData. Please read the README.txt file therein for further descriptions of the files.

本数据集包含为Matjaž Dlouhy与Anton Kokalj所撰写、已被《Corrosion Science》期刊录用的题为《吸附态H、O、OH及Cl如何影响咪唑在铜表面的单纯吸附》的论文从头生成的计算数据。具体而言，本数据集包含Quantum ESPRESSO 输入/输出文件。
该压缩包解压后将生成名为MendeleyData的文件夹，请阅读其中的README.txt文件以获取文件的详细说明。