Open AccessAddendum 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”
Author(s) -
Tingting Qi,
Charles W. Bauschlicher,
John W. Lawson,
Tapan Desai,
Evan J. Reed,
Antonin Lenfant
Publication year - 2014
Publication title -
the journal of physical chemistry a
Language(s) - English
Resource type - Journals
eISSN - 1520-5215
pISSN - 1089-5639
DOI - 10.1021/jp505594b
Subject(s) - reaxff , chemistry , molecular dynamics , computational chemistry , pyrolysis , organic chemistry , interatomic potential
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