Full rate constant matrix contraction method for obtaining branching ratio of unimolecular decomposition - Sumiya, Yosuke; Taketsugu, Tetsuya; Maeda, Satoshi (Journal of computational chemistry, 2017)
Keywords: Automation; branching ratio; Computer simulation; Construction methods; Decomposition; kinetic simulation; Kinetics; Mathematical analysis; Mathematical models; Matrix; Molecules; Quantum chemistry; Quantum theory; rate constant matrix contraction; rate equation; Search methods; Searching; Simulation; unimolecular decomposition; rate equation; rate constant matrix contraction; branching ratio; kinetic simulation; unimolecular decomposition