Authors
Branko Ruscic, Reinhardt E Pinzon, Gregor Von Laszewski, Deepti Kodeboyina, Alexander Burcat, David Leahy, David Montoy, Albert F Wagner
Publication date
2005
Journal
Journal of Physics: Conference Series
Volume
16
Issue
1
Pages
561
Publisher
IOP Publishing
Description
Active Thermochemical Tables (ATcT) are a good example of a significant breakthrough in chemical science that is directly enabled by the US DOE SciDAC initiative. ATcT is a new paradigm of how to obtain accurate, reliable, and internally consistent thermochemistry and overcome the limitations that are intrinsic to the traditional sequential approach to thermochemistry. The availability of high-quality consistent thermochemical values is critical in many areas of chemistry, including the development of realistic predictive models of complex chemical environments such as combustion or the atmosphere, or development and improvement of sophisticated high-fidelity electronic structure computational treatments. As opposed to the traditional sequential evolution of thermochemical values for the chemical species of interest, ATcT utilizes the Thermochemical Network (TN) approach. This approach explicitly exposes the …
Total citations
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Scholar articles
B Ruscic, RE Pinzon, G Von Laszewski, D Kodeboyina… - Journal of Physics: Conference Series, 2005