Detail

Datasets for: "Many-Body Mechanochemistry: Intra-molecular Strain in Condensed Matter Chemistry"

Hamilton, Brenden W.; Strachan, Alejandro

Organizations

MDF Open

Year

2023

Source Name

mbsmd

Contacts

Alejandro Strachan (strachan@purdue.edu)

DOI

10.18126/g26r-f6oz View on Datacite
Dataset includes all activation barriers for mechanochemical simulations of TATB and Spiropyran using the MBsMD method. TATB reaction counts and Spiropyran free energy are also included.