First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors
- Authors:
-
- Department of Chemistry and Chemical Theory Center, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States
- Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States
- Leadership Computing Facility, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, Illinois 60439, United States
- Department of Materials, ETH Zurich, Wolfgang-Pauli-Strasse 27, 8093 Zurich, Switzerland
- Department of Chemistry, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Building 6-229, Cambridge, Massachusetts 02139-4307, United States
- Department of Chemistry and Chemical Theory Center, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States, Department of Chemical Engineering and Materials Science, University of Minnesota, 421 Washington Avenue SE, Minneapolis, Minnesota 55455-0132, United States
- Publication Date:
- Research Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; Argonne National Laboratory - Argonne Leadership Computing Facility
- OSTI Identifier:
- 1256780
- Alternate Identifier(s):
- OSTI ID: 1350690; OSTI ID: 1367967
- Report Number(s):
- LLNL-JRNL-686898
Journal ID: ISSN 2374-7943
- Grant/Contract Number:
- AC52-07NA27344; AC02-06CH11357
- Resource Type:
- Journal Article: Published Article
- Journal Name:
- ACS Central Science
- Additional Journal Information:
- Journal Name: ACS Central Science Journal Volume: 2 Journal Issue: 6; Journal ID: ISSN 2374-7943
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 97 MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
Citation Formats
Fetisov, Evgenii O., Kuo, I-Feng William, Knight, Chris, VandeVondele, Joost, Van Voorhis, Troy, and Siepmann, J. Ilja. First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors. United States: N. p., 2016.
Web. doi:10.1021/acscentsci.6b00095.
Fetisov, Evgenii O., Kuo, I-Feng William, Knight, Chris, VandeVondele, Joost, Van Voorhis, Troy, & Siepmann, J. Ilja. First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors. United States. https://doi.org/10.1021/acscentsci.6b00095
Fetisov, Evgenii O., Kuo, I-Feng William, Knight, Chris, VandeVondele, Joost, Van Voorhis, Troy, and Siepmann, J. Ilja. 2016.
"First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors". United States. https://doi.org/10.1021/acscentsci.6b00095.
@article{osti_1256780,
title = {First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors},
author = {Fetisov, Evgenii O. and Kuo, I-Feng William and Knight, Chris and VandeVondele, Joost and Van Voorhis, Troy and Siepmann, J. Ilja},
abstractNote = {},
doi = {10.1021/acscentsci.6b00095},
url = {https://www.osti.gov/biblio/1256780},
journal = {ACS Central Science},
issn = {2374-7943},
number = 6,
volume = 2,
place = {United States},
year = {Mon Jun 13 00:00:00 EDT 2016},
month = {Mon Jun 13 00:00:00 EDT 2016}
}
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Publisher's Version of Record at https://doi.org/10.1021/acscentsci.6b00095
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Cited by: 14 works
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