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Can Small Polyaromatics Describe Their Larger Counterparts for Local Reactions? A Computational Study on the H-Abstraction Reaction by an H-Atom from Polyaromatics

Yönder, G. and Schmitz, G. and Hättig, C. and Schmid, R. and Debiagi, P. and Hasse, C. and Locaspi, A. and 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. and Schmitz, G. and Hättig, C. and Schmid, R. and Debiagi, P. and Hasse, C. and Locaspi, A. and 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
Journal volume: 124
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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