The mechanism for aerobic oxidation of 2,3,6-trimethylphenol(TMP)to 2,3,6-trimethyl-1,4-benzoquinone(TMBQ)catalyzed by CuCl has been studied using DFT calcu
Macrocyclic polyketides,biosynthesized by modular polyketide synthases(PKSs),have been developed into successful pharmaceuticals.Substantial efforts have be
A benchmark DFT study of 17 XC functionals were performed on different types of superhalogens1,2 with high-level CCSD(T)results as the reference.3 The super
In this work,we carried out a comprehensive density functional theory(DFT)study on the basis of a trimer-to-tetramer radical reaction model to assess a cost
Metal chelate complexes belong to a kind of the most important emitting materials for OLEDs.The well-known one is Alq3.In spite of the success of Alq3,there