Active Thermochemical Tables: thermochemistry for the 21st century

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 a...

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Veröffentlicht in:	J. Phys.: Conf. Ser 2005-01, Vol.16 (1), p.561-570
Hauptverfasser:	Ruscic, Branko, Pinzon, Reinhardt E, Laszewski, Gregor von, Kodeboyina, Deepti, Burcat, Alexander, Leahy, David, Montoy, David, Wagner, Albert F
Format:	Artikel
Sprache:	eng
Schlagworte:	Atmospheric models AVAILABILITY CHEMISTRY CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS COMBUSTION ELECTRONIC STRUCTURE Environment models EVALUATION HYPOTHESIS Physics Prediction models Statistical analysis TESTING Thermochemistry US DOE
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