Hartree-Fock method is widely used in computational physics and chemistry.The most time-consuming part in HF method is the generation of Fock matrix in whic
Recently,some interesting results have been reported in experiment for CO2-CO van der Waals complex,such as the O-bonded structure and the corresponding int
Zeolitic imidazole frameworks(ZIFs)are an important class of porous crystalline metalorganic framework(MOF)materials that have attracted widespread attentio
Electrochemistry is an old branch of science,and the renewed interest is largely due to its important relevance to the contemporary challenges on energy and
Furan,as the basic unit of furan-based biofuels,can be synthesized from the catalytic conversion of cellulosic biomass,and its combustion chemistry has been
In this work,ab initio valence bond theory is applied to investigate the driving force for the bond length alternation and π-bond localization in annelated
The ab initio valence bond(VB)methods is applied to study the mechanism of the reaction of alkalis and halogen.The crossing and coupling matrix of two coval