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Title: Predicting vapor liquid equilibria using density functional theory: A case study of argon

Authors:
 [1] ; ORCiD logo [2] ;  [1] ;  [1] ;  [3] ; ORCiD logo [1]
  1. Dave C. Swalm School of Chemical Engineering, and Center for Advanced Vehicular Systems, Mississippi State University, Mississippi State, Mississippi 39762, USA
  2. Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom, Advanced Materials Research Group, Faculty of Engineering, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom
  3. Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom
Publication Date:
Grant/Contract Number:
AC02-05CH11231
Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 148 Journal Issue: 22; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1441250

Goel, Himanshu, Ling, Sanliang, Ellis, Breanna Nicole, Taconi, Anna, Slater, Ben, and Rai, Neeraj. Predicting vapor liquid equilibria using density functional theory: A case study of argon. United States: N. p., Web. doi:10.1063/1.5025726.
Goel, Himanshu, Ling, Sanliang, Ellis, Breanna Nicole, Taconi, Anna, Slater, Ben, & Rai, Neeraj. Predicting vapor liquid equilibria using density functional theory: A case study of argon. United States. doi:10.1063/1.5025726.
Goel, Himanshu, Ling, Sanliang, Ellis, Breanna Nicole, Taconi, Anna, Slater, Ben, and Rai, Neeraj. 2018. "Predicting vapor liquid equilibria using density functional theory: A case study of argon". United States. doi:10.1063/1.5025726.
@article{osti_1441250,
title = {Predicting vapor liquid equilibria using density functional theory: A case study of argon},
author = {Goel, Himanshu and Ling, Sanliang and Ellis, Breanna Nicole and Taconi, Anna and Slater, Ben and Rai, Neeraj},
abstractNote = {},
doi = {10.1063/1.5025726},
journal = {Journal of Chemical Physics},
number = 22,
volume = 148,
place = {United States},
year = {2018},
month = {6}
}

Works referenced in this record:

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006
  • Grimme, Stefan
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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
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  • Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.
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Density‚Äźfunctional thermochemistry. III. The role of exact exchange
journal, April 1993
  • Becke, Axel D.
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