The transition metal iron(Ⅱ) polypyridyl complexes with the quintet ground states are deeply investigated by density functi-onal theory(DFT) and time-dependent density functional theory(TDDFT).Compari
Ozonolysis is a major tropospheric loss mechanism for unsaturated hydrocarbons.Criegee intermediates(CIs),carbonyl oxides formed in ozonolysis of alkenes,plays key role in the atmospheric chemistry.Re
The investigation on protein-like specific functions of nano-particles(NPs) has been a huge challenge.Here,the biocompatibility of Au nano-particles(AuNPs) to antigens HEWL and EGFR was studied firstl
The Density-functional theory(DFT) should be the most popular approach that used in computational physics or computational chemistry community.Normally,the computational time is unknown until the calc
Based on the facially polarized all-cis 1,2,3,4,5,6-hexafluorocyclohexane(1),[1,2] a new kind of excess electron compounds,namely M+-1-M-(M = Li,Na,and K; M = Cu,Ag,and Au) were designed and investiga
The modular polyketide synthases(PKSs)catalyzed the biosynthesis of polyketides,which widely utilized in medicine,agriculture,and industry.The demand for polyketides exceeds the supply,the low catalyt