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Datasets for: "Many-Body Mechanochemistry: Intra-molecular Strain in Condensed Matter Chemistry"
Hamilton, Brenden W.; Strachan, Alejandro
simulation
mechanochemistry
TATB
spiropyran
activation energy
Organizations
MDF Open
Year
2023
Source Name
mbsmd
Contacts
Alejandro Strachan (strachan@purdue.edu)
DOI
10.18126/g26r-f6oz
View on Datacite
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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.