A combined DFTB nanoreactor and reaction network generator approach for mechanism of hydrocarbon combustion
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We explored the mechanism of ethylene combustion by combining density functional tight-binding based nanoreactor molecular dynamic method (DFTB-NMD) and a hidden Markov model (HMM) based reaction network generator approach. The...
2014 ◽
Vol 543-547
◽
pp. 3959-3962
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2005 ◽
Vol 2005.80
(0)
◽
pp. _9-49_-_9-50_
Keyword(s):
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