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Datasets for: "Many-Body Mechanochemistry: Intra-molecular Strain in Condensed Matter Chemistry"
https://doi.org/10.18126/g26r-f6oz
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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.
Brenden W. Hamilton
Alejandro Strachan
Alejandro Strachan (strachan@purdue.edu)
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DOI registered
February 10, 2023
via DataCite
Dataset published 2023 in
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