Computational data for the article »Molecular modeling of organic corrosion inhibitors: calculations, pitfalls, and conceptualization of molecule–surface bonding« by Anton Kokalj
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https://data.mendeley.com/datasets/nf9kzzbft6
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资源简介：
This dataset contains computational data that were generated from scratch for the manuscript entitled »Molecular modeling of organic corrosion inhibitors: calculations, pitfalls, and conceptualization of molecule–surface bonding« by Anton Kokalj that was accepted for publication in Corrosion Science. In particular, it contains Quantum ESPRESSO and Gaussian input/output files.
The zip file unzips into the folder: Mendeley-data. Please read the README.txt file therein for further description of files.
创建时间：
2021-06-24
