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Post-Transition-State Direct Dynamics Simulations on the Ozonolysis of Catechol

Authors :
Ankita Agarwal
Palash Jyoti Boruah
Biplab Sarkar
Amit K. Paul
Source :
The Journal of Physical Chemistry A. 126:5314-5327
Publication Year :
2022
Publisher :
American Chemical Society (ACS), 2022.

Abstract

On-the-fly dynamics simulations are performed for the reaction of catechol + O

Subjects

Subjects :
Ozone
Carboxylic Acids
Catechols
Carbon Dioxide
Physical and Theoretical Chemistry

Details

ISSN :
15205215 and 10895639
Volume :
126
Database :
OpenAIRE
Journal :
The Journal of Physical Chemistry A
Accession number :
edsair.doi.dedup.....87008f6b9d0a55ddf39a0360701478c6

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Authors Abstract Subjects Details