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

Name: 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
Creator: Anton Kokalj
Published: 2022-06-16T17:28:24.269Z
Keywords: DFT Method Application

Kokalj, Anton; Dlouhy, Matjaz

doi:10.17632/f7nh4vt8k5.1

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

Published: 16 June 2022| Version 1 | DOI: 10.17632/f7nh4vt8k5.1

Contributors:

Anton Kokalj, Matjaz Dlouhy

Description

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.

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Institut Jozef Stefan

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

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