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Auto-Mech / mechanalyzer

Tools construction, manipulation, visualization of chemical mechanisms
MIT License
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MECHANALYZER

Mechanalzyer and Ratefit

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RateFit

Module deal with rate constant functional forms; Either (1) fits a set of rate constants [k(T, P)] to various functional forms (2) calculates k(T, P) using a functional form given the fitting parameters are known.

Supported Functional Forms:

  1. Modified Single- and Double-Arrhenius
  2. Lindemann
  3. Troe
  4. PLog
  5. Chebyshev