Computational data for the article »The importance of chemical transformations of adsorbed molecules for corrosion inhibition: mercaptobenzimidazoles on copper«

This dataset contains Quantum ESPRESSO (QE) input/output (I/O) files for results presented in the manuscript entitled "The importance of chemical transformations of adsorbed molecules for corrosion inhibition: mercaptobenzimidazoles on copper" by A. Kokalj, E. Gregori, B. Kapun, and I. Milošev, submitted to Applied Surface Science.

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