The selective oxidation of hydrocarbons toward value-added oxygenated products catalyzed by hydroxyimide organocatalysts under mild conditions has attracted substantial academic and industrial interes
A systematic theoretical study has been carried out for the palladium-catalyzed intramolecular cyclocarbonylation reaction of benzohydrazide for the synthesis of 1,3,4-oxadiazole-2(3H)-ones and their
Based on combined DFT and CCSD(T) calculations,the possibility of stabilizing noble gas hydrides HNgY 1,2(Ng=Ar,Kr,Xe;Y=superhalogen) via superhalogen moieties is explored for a series of 24 complexes
An in-depth theoretical study has been performed to investigate the mechanism of dehydrogenative silylation catalyzed by the aryl-substituted bis(imino)pyridine cobalt(Ⅰ ) methyl complex,(MesPDI)CoPH3
In practical Fischer-Tropsch synthesis,the initial catalyst precursor(α-Fe2O3)is firstly reduced to magnetite(Fe3O4)and then converted to a mixture of iron oxide and carbide phases.Among them,the H(a)
We systematically investigate the structural,electronic and magnetic properties,bonding analysis,as well as surface morphology of transition metal monoxides(FeO,CoO and NiO)utilizing density functiona
In the present work,the quantum trajectory mean-field(QTMF)approach is numerically implemented by ab initio calculation at the level of the complete active space self-consistent field,which is used to
The geometry optimizations, electronic properties and the frontier molecular orbitals of the Ala(alanine)-Co(Ⅱ)-Py(pyridine) complexes oxygenation process are carried out, using the density functional
Cu-based catalysts have received considerable attention in C2H2 selective hydrogenation since it has high selectivity of alkene [1,2].Morever,previous studies revealed that Cu size effect can alter th