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Title: Communication: Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH 4 → CH 3 + H 2 O

Authors:
; ; ; ;
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Combustion Energy Frontier Research Center (CEFRC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1382895
DOE Contract Number:  
SC0001198
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 138; Journal Issue: 22; Related Information: CEFRC partners with Princeton University (lead); Argonne National Laboratory; University of Connecticut; Cornell University; Massachusetts Institute of Technology; University of Minnesota; Sandia National Laboratories; University of Southern California; Stanford University; University of Wisconsin, Madison; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
biofuels (including algae and biomass), hydrogen and fuel cells, combustion, carbon capture

Citation Formats

Allen, Joshua W., Green, William H., Li, Yongle, Guo, Hua, and Suleimanov, Yury V. Communication: Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH 4 → CH 3 + H 2 O. United States: N. p., 2013. Web. doi:10.1063/1.4811329.
Allen, Joshua W., Green, William H., Li, Yongle, Guo, Hua, & Suleimanov, Yury V. Communication: Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH 4 → CH 3 + H 2 O. United States. doi:10.1063/1.4811329.
Allen, Joshua W., Green, William H., Li, Yongle, Guo, Hua, and Suleimanov, Yury V. Fri . "Communication: Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH 4 → CH 3 + H 2 O". United States. doi:10.1063/1.4811329.
@article{osti_1382895,
title = {Communication: Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH 4 → CH 3 + H 2 O},
author = {Allen, Joshua W. and Green, William H. and Li, Yongle and Guo, Hua and Suleimanov, Yury V.},
abstractNote = {},
doi = {10.1063/1.4811329},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 22,
volume = 138,
place = {United States},
year = {2013},
month = {6}
}

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