A recent experimental study reveals that the gold-carbenes have an unprecedented chemoand site-selectivity toward the functionalization of C-H bond of pheno
Cis-trans isomerization reactions are optimal candidates for molecular motors and molecular switches.Recently,Shachar et al purposed that by attaching a sin
Mechanisms and reactivity differences for the cycloaddition of anhydride to alkyne catalyzed by the palladium and nickel catalysts have been investigated by
Monomer Ir(Ⅲ)complexes,which could be used in organic light emitting diode(OLED),have been extensively synthesized and studied in the past few years,with a
Density functional theory(DFT)and time-dependent DFT(TD-DFT)approaches were applied to explore the influence of dye-TiO2 interface structures on the dye sen
Density functional theory(DFT)calculations were used to study the mechanisms for hydrogenation of biomass-derived levulinic acid(LA)to γ-valerolactone(GVL)
Atomic layer deposition(ALD)is a powerful deposition technique for constructing uniform,conformal and ultrathin films in microelectronics,photovoltaics,cata
In this work,the solvation free energies of the molecules in the 4th Statistical Assessment of the Modeling of Proteins and Ligands(SAMPL4)have been calcula