TDDFT studies for electronic excitations of the intermediates and radicals in the pyrolysis of 2,5-dimethylfuran
A large amount of complicated reaction networks of intermediates and radicals taken place in the pyrolysis of 2,5-dimethylfuran have been investigated based on the density function theory (DFT) and the sophisticated wave function theory (WFT) methodologies. The preliminary focus is concentrated on t...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2018-06-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.5030511 |