The stability of Copper, Zinc superoxide dismutase increases remarkably when the lysines on the surface of the enzyme are modified. The fmite difference solution to the Poisson-Boltzman equation (FDPB) method is used to calculate the electrostatic interaction between solution and enzyme. The results show that the reaction field energy of SOD is reduced by about,1270kJ•mol-1 after modification.

The structures of HTDIOO molecular monolayer and multilayer LB films have been observed by atomic force microscopy (AFM) in molecular and nanometer scales. It demonstrates that large AFM probe tip force could damage the structure of HTDIOO LB films. Moreover, there is an ordered structure in HTDIOO monolayer LB film. While the HTDIOO molecules aggragate and form domains in multilayer LB film, which could be associated with the stripe magnetic sturcture formed in multilayer HTDIOO LB films observed with magnetic force microscopy(MFM).

 The ab initio calculations of the transition metal 1,2-bidentate thiolato complexes Co(mpo)3、Fe(mpo)3 and Ni(mpo)2 have been performed using the G94W software at Hartree-Fock level and LanL2DZ basis set, which is a double-zeta basis set containing effective core potential (ECP) representations of electrons near the nucler for the third and the post-third row atoms. The stabilities of the complexes, some frontier orbital energies, the total atomic charges in these complexes and the compositions of the HOMO have been investigated. The results obtained may be useful as references for teh synthesis of the transition metal 1,2-bidentate complexes, the molecufar structure analysis and the study of the active site in the enzymes and protein s, etc.

 Eu3+ narrow band emitting EL device with PPV, Alq3 as hole and electron transportation layers has been prepared. The emitting layer, which consists of PVK, Eu(DBM)3 and PBD is f0rmed by spin-casting method. A maximum luminance of 52cd•m-2 is achieved from the device.

Charge transport properties of TiO2 nanoporous film were investigated by electrochemical and photoelectrochemical methods. The results show that charge transports in nanoporous film are different from that in conventional bulk semiconductors. The electrons have free flows to both directions, thus the energy bands are unbent, the electron transports are controlled by concentration diffusion in conduction band of TiO2 nanoporous film. Adding acceptors will cause electron losses in the interface, band edges move with externally applied bias. adding appropriate donors will improve photon to current conversion efficiency.

The photoelectrochemical behaviors and mechanisms of the nanocrystalline TiO2 films prepared using different preparation methods were studied .The results showed were studied . The results showd that the photoelectrochemical behaviors of nanocrystalline TiO2 films were different from that of compact semiconductor electrodes. The photoelectrochemical behaviors were ascribed to the existence of particles in TiO2 films. The mechanisms were suggested by means of both traditional semiconductor model and colloidal semiconductor model.

 Solid state NMR with magic angle spinning (MAS) and cross polarization(CP) techniques, and IR spectroscopy have been used to investigate the structural Characterizations of the highly siliceous ZSM-5(S-1) zeolites synthesized using various organic ammoniums or amines as templates and the Ti-ZSM-5 zeolites prepared by the solid reaction of ZSM-5 zeolites with titaniumtetrachloride vapor at 873K . It has been shown that the structure of the ZSM-5 zeolite is strongly verned by the variety of the templates used in the synthesis, and the zeolites templated by TEABr and HDA present the orthorhombic symmetry, while those prepared using TPABr and TPAOH as templates exhibit only monoclinic symmetry . Furthermore, the distribution of the structural defects in the obtained zeolites was found to be also dependent on the templates used. These T-atom defect sites in the framework, defined as Si(OSi)3O-,are available for the insertion of Ti atoms in the subsequent reaction with titaniuintetrachloride vapor at elevated temperatures and the concentration of defects was proved to be correlative to the amounts of Ti atoms being derived into the framework of zeolite.

 The energy transfer process of highly vibrational states of CO with C2H2 has been studied by the Time -resolved Fourier Transform Infrared Emission Spectroscopy. The vibrational population of CO(v=1-3)were obtained by the simulations of the IR emission spectra. Differentiation method was used to calculate the quenching rate constants of CO(v=1-3)which are:2.0±0.1，6.0±0.2and 9.4±0.8(10-13cm3.molecule-1.s-1), respectively. The most possible energy transfer channel is the transfer of CO(v)to C2H2(v2). Dimer complexes may be formed in the collisional process. The equilibrium structures and lifetime of the complexes were estimated by ab initio computation and V-V/R theory.

The cycloaddition reaction of silylene(SiH2, A) and ethylene has been studied by using ab initio calculations, a reasonable mechanism of the reaction has been suggested. The thermodynamic and kinetic properties of the reaction have been calculated by statistical thermo-dynamic method and transition-state theory(TST).

The microkinetic data of methanol synthesis from CO2 and H2 catalyzed by Cu(111) and Cu(110) have been calculated by means of BOC-MP empirical method, and its formate mechanism has been simulated by Monte Carlo method. It was found that the activation energies in Cu(110) and Cu(111) are nearly equal (i.e., the ratio is 1:1:1 .2 ). This result suggest that the synthesis of CH3OH from CO2/H2 catalyzed by Cu based catalyst is not a structure sensitive reaction.

Thermal effects of coordination reaction of Cu(Ⅱ )-α,α'-bipyridyl-macrocyclic dioxotetraaming ternary complex compounds have been determined in aqueous solution at 25.0±0.1℃ and I=0.1 mol•dm-3 KNO3 by means of model RD-1 automatic conduction calorimeter. Linear thermodynamic function relationships have been found to exist in this ternary system. Thermodynamic properties of Cu(Ⅱ)-bipy/phen-HRTADO ternary systems have been compared and discussed. The effects of substituents and stacking of aromatic ring to the thermodynamic properties Cu(Ⅱ)-bipy/phen-HRTADO ternary systems also have been discussed.

The isomerization of singlet difluorosilacyclopropene has been studied by using ab initio method with 6-31G(d) basis set. The transition state with a 3-member cycle of this reaction has been obtained, and the intrinsic reaction coordinate (IRC) calculation has been performed. The barrier height is 421 .81 kJ•mol -1 (MP2/6-31G(d)/RHF/6-31G(d)) and the released energy is 52.75 kJ•mol- 1 (MP2/6-31G(d)/RHF/6-31G(d)). The relative structure data of the reactant, transition state and product have been given.

High resolution H NMR, was applied to investigation of the relationship between cell metabolism and the content of oxygen using a model sample contaming yeast and blood. Signals from the metabolism have been observed, and the dependence of metabolism on oxygen level has been discussed.

Dispersion of MoO3 on low specific surface area support α-Al2O3 was studied withBET, SEM, XPS, XRD and LRS. The dispersion capacity of MoO3 on α-Al2O3 obtained by XPS and XRD are 0.15gMoO3/100m2 α-Al2O3 surface for α-Al2O3 obtained by calcinating γ-Al2O3 at1300℃ and 1200℃ and 0. 17gMoO3/100m2 α-Al2O3 for γ-Al2O3 obtained by calcinating γ-Al2O3at 1100℃.

The effects of two catalyst fabrication techniques, impregnation method and colloidal method, on the performance of the oxygen electrode are studied and the difference in the catalytic activity of the two kinds of catalysts towards oxygen reduction are also analyzed with the aid of TEM and XRD. Based on the results and analysis, the following conclusions are obtained: the catalyst fabrication technique exerts an effect on the performance of the oxygen electrode, com-paring the performance of the Pt/C catalyst prepared by impregnation method with that of the Pt/C catalyst prepared by colloidal method, the latter shows a higher catalytic activity towards oxygen reduction; Pt/C electrocatalyst has small particle size and large fraction of Pt(111) crystal surface.

The morphology of the protection film of AMT formed on bronze has been observed by scanning tunneling microscopy in angstrom scale. Three to five ellipse units join together to forma linear structure. Many such linear structures make up the protection film to prevent corrosion process of bronze. After analysis the reactivity of AMT with Cu (Ⅱ ) by XPS,XAES and IR, the conclusion has been obtained as follow: corrosion product Cu(Ⅱ ) combined with AMT forming a complex compound which deposits on the bronze from the protection film. The structure has been describe in the letter.

In This paper some problems, which should be noticed in the measurements of organic molecular first hyperpolarizability（β） by the solvatochromism , are discussed based on the results of the measurements for 11 compounds .The experiments indicate the at the selection of solvent used is the basis of the method to fit for use. The determination of the parameter a, which is the radius of a spherical cavity occupied by the molecules in the solutions, is the key to decide the reasonableness of the obtained results and the formula for a=1/2(l'+rv),has been suggested in which l is the molecular length of the nonlinear optical active part and can be obtained from values of bond lengths in literature, rv is the average spherical radius of used solvents.

Mutual coupling of surface electromagnetic wave between different silver particles on silver island substrates is realized experimentally and its effect on surface enhanced infrared spectroscopy is studied. Silver island substrates of different size and distribution of silver particles have been prepared by the vacuum evaporation and rapid thermal annealing, and characterized by atomic force microscopy (AFM) and UV-visible spectroscopy. The surface enhanced infrared spectra of 4-Octyl-4'-(3-carboxy-trimethylene -oxy)-azobenzene (referred as ABD) LB monolayer are studied on such silver island films. The results elucidates the important role of the coupling of surface electromagnetic wave between silver particles in surface enhanced infrared spectroscopy.

Epichlorohydrin (ECH) and tetraethylenepentamine(TEPA) were copolymerized and the copolymers were modified hydrophobically using a pendant C18 hydrophobic group (HPTE).Hydrophobic interaction of modified polymer was investigated by fluorescence using pyrene as a probe. It reveals that hydrophobic microdomains are formed by aggregation of hydrophobic side chains. The water in hydrophobic microdomains is in a state of diffusion equilibrium under the hydrophobic interaction. Critical aggregate concentration (c*cac) of HPTE decreases with increasing content of the bound hydrophobic groups.