According to the nonequilibrium solvation theory studies, a constrained equilibrium principle is introduced and applied to the derivations of the nonequilibrium solvation energy, and a reasonable expression of the spe...According to the nonequilibrium solvation theory studies, a constrained equilibrium principle is introduced and applied to the derivations of the nonequilibrium solvation energy, and a reasonable expression of the spectral shift of the electronic absorption spectra is deduced. Furthermore, the lowest transition of p-nitroaniline （pNA） in water is investigated by time-dependent density functional theory method. In addition, the details of excited state properties of pNA are discussed. Using our novel expression of the spectral shift, the value of -0.99 eV is obtained for π→π^＊ transition in water, which is in good agreement with the available experimental result of -0.98 eV.展开更多
The Shanxi Institute of Coal Chemistry,Chinese Academy of Sciences has designed and prepared a multiple confined-zone-based nickel hydrogenation catalyst by means of the atomic layer deposition(ALD)technology.In compa...The Shanxi Institute of Coal Chemistry,Chinese Academy of Sciences has designed and prepared a multiple confined-zone-based nickel hydrogenation catalyst by means of the atomic layer deposition(ALD)technology.In comparison with the non-confined-zone based catalyst,the multiple confined-zone-based nickel catalyst possesses an enhanced catalytic reactivity and catalytic stability for hydrogenation of cinnamaldehyde and nitrobenzene.展开更多
基金ACKNOWLEDGMENTS This work was supported Science Foundation of China by the National Natural （No.91016002）.
文摘According to the nonequilibrium solvation theory studies, a constrained equilibrium principle is introduced and applied to the derivations of the nonequilibrium solvation energy, and a reasonable expression of the spectral shift of the electronic absorption spectra is deduced. Furthermore, the lowest transition of p-nitroaniline （pNA） in water is investigated by time-dependent density functional theory method. In addition, the details of excited state properties of pNA are discussed. Using our novel expression of the spectral shift, the value of -0.99 eV is obtained for π→π^＊ transition in water, which is in good agreement with the available experimental result of -0.98 eV.
文摘The Shanxi Institute of Coal Chemistry,Chinese Academy of Sciences has designed and prepared a multiple confined-zone-based nickel hydrogenation catalyst by means of the atomic layer deposition(ALD)technology.In comparison with the non-confined-zone based catalyst,the multiple confined-zone-based nickel catalyst possesses an enhanced catalytic reactivity and catalytic stability for hydrogenation of cinnamaldehyde and nitrobenzene.
