[Introduction] Recently,ionic liquids(ILs),such as imidazolium salts.have shown great potential as solvents to process the biomass into fuels under mild conditions,with less toxicity than volatile org
Carbon dioxide(CO2),as cheap,nontoxic and renewable C1 building block,has attracted much attention for the synthesis of versatile valuable chemicals from the standpoint of environmental protection and
In this work,interaction and reactivity of weakly-bound excess electron with radiosensitive agent in solution is explored using a combined ab initio molecular dynamics simulation and time-dependent wa
The simplest criegee radical CH2OO is an important intermediate in the ozonolysis of unsaturated compounds in the atmosphere.The CH2OO has the possible biradical or zwitterionic characters.
Human oxidosqualene cyclase(OSC) plays a key role in cholesterol biosynthesis.It can catalyze the linear-chain 2,3-oxidosqualene to form tetracycliclanosterol,which is the precursor of cholesterol.
The formation of the substrate radical in adenosyl-cobalamin(AdoCbl)-dependent methylmalonyl-CoA mutase(MCM) has been investigated using the B3LYP density functional method and an active-site model ba
The dispersion-corrected density function theory(DFT) [1,2] has been used to investigate the isomorphously substituted SSZ-13 zeolite,which is of significance for the catalytic performance of zeolites