Input/Ouput files of Bell Ball-Milling model

This repository contains example input and output files used in the article "A Computational Model to Predict Reactivity under Ball-Milling Conditions" submitted to Journal of Chemical Theory and Computation. The data demonstrate typical workflows and support the reproducibility of the results. See README.md for details.|| License | CC BY 4.0.|| Keywords | Ej.: quantum chemistry, Ball-Milling, Mechanochemistry, theoretical model, input files, output files, reproducibility, JCTC. || Related/Alternate Identifiers | - |