Combined DFT and Machine Learning Study of the Dissociation and Migration of H in Pyrrole Derivatives-Reference-Cited by-同舟云学术

Combined DFT and Machine Learning Study of the Dissociation and Migration of H in Pyrrole Derivatives

Published:2023-08-24 Issue:35 Volume:127 Page:7383-7399
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Wang Xin¹,Zhang Tao²,Zhang Hai¹^ORCID,Wang Xingzi¹,Xie Bonan¹,Fan Weidong¹^ORCID

Affiliation:

1. Institute of Thermal Energy Engineering, School of Mechanical Engineering, Shanghai Jiao Tong University, Shanghai 200240, China

2. Energy Conservation and Clean Combustion Research Center, Shanghai Power Equipment Research Institute, No.1115 Jianchuan Road, Minhang District, Shanghai 200240, China

Funder

Natural Science Foundation of Shanghai

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c03192

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