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Addendum to “Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 1. Molecular Dynamics Simulations” and “Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 2. Elementary Reaction Paths”
Qi, Tingting, Bauschlicher, Charles W., Lawson, John W., Desai, Tapan G., Reed, Evan J., Lenfant, AntoninVolume:
118
Language:
english
Journal:
The Journal of Physical Chemistry A
DOI:
10.1021/jp505594b
Date:
July, 2014
File:
PDF, 132 KB
english, 2014