Modified enthalpies of formation for hydrocarbons from DFT and ab initio thermal energies

Shafagh, I, Hughes, KJ and Pourkashanian, M (2011) Modified enthalpies of formation for hydrocarbons from DFT and ab initio thermal energies. Computational and Theoretical Chemistry, 964 (1-3). pp. 100-107. ISSN 2210-271X

Abstract

Metadata

Authors/Creators:
  • Shafagh, I
  • Hughes, KJ
  • Pourkashanian, M
Keywords: Enthalpy of formation; Heat of atomization; Electronic structure calculation
Dates:
  • Published: March 2011
  • Accepted: 6 December 2010
  • Published (online): 16 December 2010
Institution: The University of Leeds
Academic Units: The University of Leeds > Faculty of Engineering (Leeds) > School of Civil Engineering (Leeds)
Depositing User: Symplectic Publications
Date Deposited: 22 May 2019 10:51
Last Modified: 22 May 2019 10:51
Status: Published
Publisher: Elsevier
Identification Number: https://doi.org/10.1016/j.comptc.2010.12.005

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