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Meana-Pañeda R, Xu X, Ma H, et al. Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH. J Phys Chem A. 2017;121(8):1693-1707doi: 10.1021/acs.jpca.6b10600.
Meana-Pañeda, R., Xu, X., Ma, H., & Truhlar, D. G. (2017). Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH. The journal of physical chemistry. A, 121(8), 1693-1707. https://doi.org/10.1021/acs.jpca.6b10600
Meana-Pañeda, Rubén, et al. "Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH." The journal of physical chemistry. A vol. 121,8 (2017): 1693-1707. doi: https://doi.org/10.1021/acs.jpca.6b10600
Meana-Pañeda R, Xu X, Ma H, Truhlar DG. Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH. J Phys Chem A. 2017 Mar 02;121(8):1693-1707. doi: 10.1021/acs.jpca.6b10600. Epub 2017 Feb 15. PMID: 28140597; PMCID: PMC6594555.
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J Phys Chem A. 2017 Mar 02;121(8):1693-1707. doi: 10.1021/acs.jpca.6b10600. Epub 2017 Feb 15.

Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH.

The journal of physical chemistry. A

Rubén Meana-Pañeda, Xuefei Xu, He Ma, Donald G Truhlar

Affiliations

  1. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota , Minneapolis, Minnesota 55455-0431, United States.
  2. Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health , Bethesda, Maryland 20892, United States.
  3. Center for Combustion Energy and Department of Thermal Engineering, Tsinghua University , Beijing 100084, PR China.

PMID: 28140597 PMCID: PMC6594555 DOI: 10.1021/acs.jpca.6b10600

Abstract

Rate constants and the product branching ratio for hydrogen abstraction from CH

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