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A dual-level ab initio and hybrid density functional theory dynamics study on the unimolecular decomposition reaction C2H5O CH2O + CH3.

Yue ZhangShaowen ZhangQian Shu Li
Published in: J. Comput. Chem. (2004)
Keyphrases
  • theoretical framework
  • grounded theory
  • theoretical foundation
  • statistical analysis
  • levels of abstraction
  • neural network
  • genetic algorithm
  • empirical studies
  • dynamical systems
  • theoretical basis
  • bounded rationality