Despite the classical molecular dynamics(MD)simulation has been widely applied to simulate various systems in chemistry and biology,it is always incapable f
Olefins have the largest percentage in modern chemical and petrochemical industry.Traditional separation methods are time consuming and costly.This provides
Based on our previous work,[1,2,3,4] the computational study on the detailed mechanism of NHC-catalyzed enantioselective [4+2] annulation of oxidized enals
We present a computational insight into the hydrogenation of CO2 catalyzed by a serious of classical catalysts,[Cp*M(6,6-R2-bpy)(OH2)]SO4(M = Co,Rh,Ir,bpy =