Yönder, G. ; Schmitz, G. ; Hättig, C. ; Schmid, R. ; Debiagi, P. ; Hasse, C. ; Locaspi, A. ; Faravelli, T. (2020):
Can Small Polyaromatics Describe Their Larger Counterparts for Local Reactions? A Computational Study on the H-Abstraction Reaction by an H-Atom from Polyaromatics.
In: The Journal of Physical Chemistry A, 124 (46), pp. 9626-9637. American Chemical Society, ISSN 1089-5639,
DOI: 10.1021/acs.jpca.0c07133,
[Article]
| Item Type: | Article |
|---|---|
| Erschienen: | 2020 |
| Creators: | Yönder, G. ; Schmitz, G. ; Hättig, C. ; Schmid, R. ; Debiagi, P. ; Hasse, C. ; Locaspi, A. ; Faravelli, T. |
| Title: | Can Small Polyaromatics Describe Their Larger Counterparts for Local Reactions? A Computational Study on the H-Abstraction Reaction by an H-Atom from Polyaromatics |
| Language: | English |
| Journal or Publication Title: | The Journal of Physical Chemistry A |
| Volume of the journal: | 124 |
| Issue Number: | 46 |
| Publisher: | American Chemical Society |
| Divisions: | 16 Department of Mechanical Engineering 16 Department of Mechanical Engineering > Simulation of reactive Thermo-Fluid Systems (STFS) |
| Date Deposited: | 07 Dec 2020 06:25 |
| DOI: | 10.1021/acs.jpca.0c07133 |
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