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New Stable and Fast Ring-Polymer Molecular Dynamics for Calculating Bimolecular Rate Coefficients with an Example of OH + CH₄

Gui, Xiongfei and Fan, Wenbin and Sun, Jiace and Li, Yongle (2022) New Stable and Fast Ring-Polymer Molecular Dynamics for Calculating Bimolecular Rate Coefficients with an Example of OH + CH₄. Journal of Chemical Theory and Computation, In Press . ISSN 1549-9618. doi:10.1021/acs.jctc.2c00522. https://resolver.caltech.edu/CaltechAUTHORS:20220901-156772000

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Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1021/acs.jctc.2c00522DOIJournal Article
ORCID:
AuthorORCID
Li, Yongle0000-0003-0515-6613
Additional Information:This work was supported by the National Nature Science Foundation of China (No. 22173057), the research grant (No. 21JC1402700) from Science and Technology Commission of Shanghai Municipality, and the Key Research Project of Zhejiang Laboratory (No. 2021PE0AC02). We appreciate the High Performance Computing Center “Ziqiang 4000” of Shanghai University. We also gratefully acknowledge HZWTECH for providing computation facilities. The authors thank Jun Li in Chongqing University for providing a high-fidelity PIP-NN PES program. The authors also thank helpful discussions from Thomas F. Miller III in the California Institute of Technology and Hua Guo in University of New Mexico.
Funders:
Funding AgencyGrant Number
Science and Technology Commission of Shanghai Municipality21JC1402700
National Natural Science Foundation of China22173057
Key Research Project of Zhejiang Laboratory2021PE0AC02
High Performance Computing Center “Ziqiang 4000” of Shanghai UniversityUNSPECIFIED
HZWTECHUNSPECIFIED
DOI:10.1021/acs.jctc.2c00522
Record Number:CaltechAUTHORS:20220901-156772000
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20220901-156772000
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:116691
Collection:CaltechAUTHORS
Deposited By: Donna Wrublewski
Deposited On:07 Sep 2022 22:45
Last Modified:07 Sep 2022 22:45

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