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Title: Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH 3 OH by Triplet Oxygen Atoms

Abstract

Not provided.

Authors:
 [1];  [2];  [3]; ORCiD logo [3]
  1. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States; Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States
  2. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States; Center for Combustion Energy and Department of Thermal Engineering, Tsinghua University, Beijing 100084, PR China
  3. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States
Publication Date:
Research Org.:
Univ. of Minnesota, Minneapolis, MN (United States); Univ. of New Mexico, Albuquerque, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1534590
DOE Contract Number:  
FG02-86ER13579; SC0015997
Resource Type:
Journal Article
Journal Name:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
Additional Journal Information:
Journal Volume: 121; Journal Issue: 8; Journal ID: ISSN 1089-5639
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
Chemistry; Physics

Citation Formats

Meana-Pañeda, Rubén, Xu, Xuefei, Ma, He, and Truhlar, Donald G. Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH 3 OH by Triplet Oxygen Atoms. United States: N. p., 2017. Web. doi:10.1021/acs.jpca.6b10600.
Meana-Pañeda, Rubén, Xu, Xuefei, Ma, He, & Truhlar, Donald G. Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH 3 OH by Triplet Oxygen Atoms. United States. doi:10.1021/acs.jpca.6b10600.
Meana-Pañeda, Rubén, Xu, Xuefei, Ma, He, and Truhlar, Donald G. Wed . "Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH 3 OH by Triplet Oxygen Atoms". United States. doi:10.1021/acs.jpca.6b10600.
@article{osti_1534590,
title = {Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH 3 OH by Triplet Oxygen Atoms},
author = {Meana-Pañeda, Rubén and Xu, Xuefei and Ma, He and Truhlar, Donald G.},
abstractNote = {Not provided.},
doi = {10.1021/acs.jpca.6b10600},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
issn = {1089-5639},
number = 8,
volume = 121,
place = {United States},
year = {2017},
month = {2}
}