Computational data for the article »Corrosion inhibitors: physisorbed or chemisorbed?«

Published: 4 November 2021| Version 1 | DOI: 10.17632/2v75sp987f.1
Contributor:
Anton Kokalj

Description

This dataset contains Quantum ESPRESSO input and output files for reproducing the example-1 (in particular electron charge density differences) presented in the article entitled "Corrosion inhibitors: physisorbed or chemisorbed?" by Anton Kokalj that was submitted for publication in Corrosion Science. The zip file unzips into the folder MendeleyData. Please read the README.txt file therein for further description of files.

Files

Institutions

Institut Jozef Stefan

Categories

DFT Method Application

Licence