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The calculation of thermodynamic properties of molecules

Veronique Van Speybroeck UGent, Rafiqul Gani and Robert Johan Meier (2010) CHEMICAL SOCIETY REVIEWS. 39(5). p.1764-1779
abstract
Thermodynamic data are key in the understanding and design of chemical processes. Next to the experimental evaluation of such data, computational methods are valuable and sometimes indispensable tools in obtaining heats of formation and Gibbs free energies. The major toolboxes to obtain such quantities by computation are quantum mechanical methods and group contribution methods. Although a lot of progress was made over the last decade, for the majority of chemical species we are still quite a bit away from what is often referred to as chemical accuracy, i.e. '1 kcal mol(-1)'. Currently, for larger molecules the combination of group contribution methods with group additive values that are determined with the best available computational ab initio methods seems to be a viable alternative to obtain thermodynamic properties near chemical accuracy. New developments and full use of existing tools may lead to further improvements ( critical review, 83 references).
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (review)
publication status
published
subject
keyword
VAPORIZATION ENTHALPIES, CONJUGATION OPERATORS, HEAT-CAPACITY, LIQUID ORGANIC-COMPOUNDS, DENSITY-FUNCTIONAL THEORY, AB-INITIO CALCULATIONS, PURE-COMPONENT PROPERTIES, GROUP ADDITIVE VALUES, PHASE N-ALKANES, QUANTUM MONTE-CARLO
journal title
CHEMICAL SOCIETY REVIEWS
Chem. Soc. Rev.
volume
39
issue
5
pages
1764 - 1779
Web of Science type
Review
Web of Science id
000277035200022
JCR category
CHEMISTRY, MULTIDISCIPLINARY
JCR impact factor
26.583 (2010)
JCR rank
2/142 (2010)
JCR quartile
1 (2010)
ISSN
0306-0012
DOI
10.1039/b809850f
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
937366
handle
http://hdl.handle.net/1854/LU-937366
date created
2010-04-26 15:09:56
date last changed
2010-05-21 12:01:18
@article{937366,
  abstract     = {Thermodynamic data are key in the understanding and design of chemical processes. Next to the experimental evaluation of such data, computational methods are valuable and sometimes indispensable tools in obtaining heats of formation and Gibbs free energies. The major toolboxes to obtain such quantities by computation are quantum mechanical methods and group contribution methods. Although a lot of progress was made over the last decade, for the majority of chemical species we are still quite a bit away from what is often referred to as chemical accuracy, i.e. '1 kcal mol(-1)'. Currently, for larger molecules the combination of group contribution methods with group additive values that are determined with the best available computational ab initio methods seems to be a viable alternative to obtain thermodynamic properties near chemical accuracy. New developments and full use of existing tools may lead to further improvements ( critical review, 83 references).},
  author       = {Van Speybroeck, Veronique and Gani, Rafiqul and Meier, Robert Johan},
  issn         = {0306-0012},
  journal      = {CHEMICAL SOCIETY REVIEWS},
  keyword      = {VAPORIZATION ENTHALPIES,CONJUGATION OPERATORS,HEAT-CAPACITY,LIQUID ORGANIC-COMPOUNDS,DENSITY-FUNCTIONAL THEORY,AB-INITIO CALCULATIONS,PURE-COMPONENT PROPERTIES,GROUP ADDITIVE VALUES,PHASE N-ALKANES,QUANTUM MONTE-CARLO},
  language     = {eng},
  number       = {5},
  pages        = {1764--1779},
  title        = {The calculation of thermodynamic properties of molecules},
  url          = {http://dx.doi.org/10.1039/b809850f},
  volume       = {39},
  year         = {2010},
}

Chicago
Van Speybroeck, Veronique, Rafiqul Gani, and Robert Johan Meier. 2010. “The Calculation of Thermodynamic Properties of Molecules.” Chemical Society Reviews 39 (5): 1764–1779.
APA
Van Speybroeck, V., Gani, R., & Meier, R. J. (2010). The calculation of thermodynamic properties of molecules. CHEMICAL SOCIETY REVIEWS, 39(5), 1764–1779.
Vancouver
1.
Van Speybroeck V, Gani R, Meier RJ. The calculation of thermodynamic properties of molecules. CHEMICAL SOCIETY REVIEWS. 2010;39(5):1764–79.
MLA
Van Speybroeck, Veronique, Rafiqul Gani, and Robert Johan Meier. “The Calculation of Thermodynamic Properties of Molecules.” CHEMICAL SOCIETY REVIEWS 39.5 (2010): 1764–1779. Print.