The reaction mechanism between (H2C) and (7, 0), zigzag single-walled carbon nanotubes(ZSWCNTs) on two different orientation of C-C have been studied by semi empirical AM!method. The activation barriers of (H2C) adding to (7, 0) ZSWCNT are computed and compared.The effects of diameters of zigzag SWCNT on their binding energies were studied

Structural properties, energies behavior and NBO analysis was performed for1-5 prototrophic shift endinelboran where substitutions like H, CH3 and CF3 that were placed on Benzene were investigated by usingDFT-B3LYP/6-311+G** level of theory. The Results show that, -BH2 shift doesn’t take place and a kind of[1,3] shift for borotrophic occured. In prototrophic shift, however, [1,5] transition eas...

the reaction mechanism between (h2c) and (7, 0), zigzag single-walled carbon nanotubes(zswcnts) on two different orientation of c-c have been studied by semi empirical am!method. the activation barriers of (h2c) adding to (7, 0) zswcnt are computed and compared.the effects of diameters of zigzag swcnt on their binding energies were studied

Application of machine learning (ML) to the prediction reaction activation barriers is a new and exciting field for these algorithms. The works covered here are specifically those in which ML trained predict energies homogeneous chemical reactions, where energy given by difference between reactants transition state reaction. Particular attention paid that have applied directly energies, limitat...