DFT method is used to investigate base-assisted effects on the proton-transfer reaction including the cleavage of C-H bond in the metal-catalyzed organic sy
The increase of carbon dioxide(CO2)in the atmosphere has become a global environmental issue with the threat of global warming.[1] Graphene-like carbon nitr
To design efficient organometallic molecules for organic light emitting diode(OLED)devices,a series of organoplatinum(Ⅱ)complexes with different electron-d
The development of wave function methods to describe molecules containing several transition metal,lanthanide,or actinide atoms is a very active field of re
The complexes of XH3F…N3 –/OCN–/SCN–(X = C,Si,Ge,and Sn)have been investigated at the MP2/aug-cc-pVTZ(PP)level.The σ-hole of X atom in XH3F acts as a L
The transient processes associated with the interaction of a Bunsen flame and nanosecond pulsed discharges(NPD)are explored experimentally with two optical
The characteristics of hydrogen adsorption on Li-doped defective graphene systems were investigated using density functional theory(DFT)calculations.Four ty
Microsolvation offers a bottom-up approach to investigate details of how solute-solvent interactions affect chemical reaction dynamics.Dynamics of the micro
In the present study,taking amorphous TaOx(a-TaOx)and HfOy(a-HfOy)as examples,we confirm that the self-diffusion of O is predominant in both a-TaOx and a-Hf