On the decomposition mechanism of propanal: rate constants evaluation and kinetic simulations - Della Libera, Andrea; Di Teodoro, Maristella; Pelucchi, Matteo; Cavallotti, Carlo (Theoretical chemistry accounts, 2023)
Keywords: Aldehydes; Atomic/Molecular Structure and Spectra; Chemistry; Chemistry and Materials Science; Decomposition; Inorganic Chemistry; Organic Chemistry; Physical Chemistry; Potential energy; Pressure dependence; Pyrolysis; Rate constants; Reaction kinetics; Temperature dependence; Theoretical and Computational Chemistry; Master equation; Pyrolysis; Transition state theory; Kinetic simulations; VRC-TST; Aldehydes; Propanal