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Title: Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI

Authors:
 [1];  [2]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [5];  [1]
  1. Department of Chemistry, Missouri University of Science and Technology, Rolla, Missouri 65409, USA
  2. Department of Chemistry, Kyoto University, Kyoto, Japan
  3. Departamento de Física, Universidade Federal do Espírito Santo, Vitória 29075-910, Espírito Santo, Brazil
  4. Departamento de Química, Instituto Tecnológico de Aeronáutica, São José dos Campos, 12.228-900 São Paulo, Brazil
  5. School of Pharmaceutical Science and Technology, Tianjin University, Tianjin 300072, People’s Republic of China, Institute for Theoretical Chemistry, University of Vienna, Währingerstrasse 17, A-1090 Vienna, Austria
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1378819
Grant/Contract Number:
SC0010616
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 147; Journal Issue: 9; Related Information: CHORUS Timestamp: 2018-02-14 20:50:06; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Powell, Andrew D., Dattani, Nikesh S., Spada, Rene F. K., Machado, Francisco B. C., Lischka, Hans, and Dawes, Richard. Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI. United States: N. p., 2017. Web. doi:10.1063/1.4990673.
Powell, Andrew D., Dattani, Nikesh S., Spada, Rene F. K., Machado, Francisco B. C., Lischka, Hans, & Dawes, Richard. Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI. United States. doi:10.1063/1.4990673.
Powell, Andrew D., Dattani, Nikesh S., Spada, Rene F. K., Machado, Francisco B. C., Lischka, Hans, and Dawes, Richard. Thu . "Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI". United States. doi:10.1063/1.4990673.
@article{osti_1378819,
title = {Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI},
author = {Powell, Andrew D. and Dattani, Nikesh S. and Spada, Rene F. K. and Machado, Francisco B. C. and Lischka, Hans and Dawes, Richard},
abstractNote = {},
doi = {10.1063/1.4990673},
journal = {Journal of Chemical Physics},
number = 9,
volume = 147,
place = {United States},
year = {Thu Sep 07 00:00:00 EDT 2017},
month = {Thu Sep 07 00:00:00 EDT 2017}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on September 6, 2018
Publisher's Accepted Manuscript

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