A detailed theoretical study on the thermal decomposition and isomerization of 3-Me-1-heptyl radical at the CBS-QB3,B3LYP,B3PW91 and M06-2X levels of theory
A new hybrid interpolation method for constructing smooth potential energy surfaces(PESs)from ab initio data is proposed.By successively performing Reproduc
In order to study the influence of molecular structure on the formation of a monolayer,two molecules have been considered,namely N-stearoyldopamine(DOPA)and
The structural properties of liquid nitromethane(NM)confined in single-walled carbon nanotubes(SWNTs)was explored by molecular dynamics simulations towards
Atmospheric nucleation precursors may participate in the atmospheric oxidation process and thereby change the atmospheric reaction mechanism.The isomerizati