The structural evolution during the thermal treatment of $70SiO_2-3OTiO_2(mole%)$ sol-gel derived powders and films was investigated by FT-IR, Raman and XPS, and XRD. From these results, the $TiO_2-rich$ regions involving $Ti^{4+}$ ions in octahedral coordination were confirmed to be amorphous at $600^{\circ}C$. However, Raman spectra along with XRD patterns indicated that at high temperature (above $700^{\circ}C)$, the amorphous $TiO_2was$ segregating to form anatase crystal. Also, the effect of experimental variables such as thermal treatment, heating rate and exposure to water vapor on structural changes, refractive index and thickness of the film coated on sodalime-silicate glass were investigated.

Ternary (Mo-Ru-Pd) and binary (Mo-Ru, Mo-Pd) alloys have been prepared using an Ar arc melting furnace. Mo and the noble metals, Ru and Pd, are the constituents of metallic insoluble residues, which were found in the early days of post-irradiation studies on uranium oxide fuels. In the present study, the structure of the alloys was evaluated using a powder X-ray diffractometer. Unit cell parameters were determined by least squares refinements of powder X-ray diffraction data. Scanning electron microscopic analyses of the surface of the alloys indicated that surface morphology was dependent on the crystallographic structure as well as its composition. Measurements of the magnetic susceptibility of the alloys showed evidence of superconducting transition from 3 to 9.2 K. Among the ternary and binary alloys, the ${\sigma}-phase$ showed the highest superconducting transition temperature,~9.2 K.

The preparation of nanocrystalline hematite, ${\alpha}-Fe_2O_3$, paricles and their surface coating with silica layers are described. The hematite particles with the size of 30~60 nm are firstly prepared by thermal decomposition of trinuclear acetate-hydroxo iron (III) nitrate complex, $[Fe_3$(OCOCH_3)_7$OH${\cdot}$2H_2O]NO_3$, at $400^{\circ}C$. Subsequently the hematite surfaces are coated with siliva layers by a controlled hydrolysis and condensation reaction of TEOS with varying the TEOS concentration and pH. Monodispersed and spherical $SiO_2-coatedFe_2O_3$ particles with the average particle diameter of ~90 nm and extremely narrow size distribution can be obtained at the pH of 11 and the TEOS concentration of 0.68M, which are found to be the optimum conditions in the present study in achieving the homogeneous deposition of silica layers on hematite surfaces. Diffuse reflectance UV-Vis spectra reveal that the characteristic optical reflectance of ${\alpha}-Fe_2O_3$ particles is preserved almost constant even after coating the surfaces, suggesting that the $SiO_2$ layers can be regarded as protecting layers without degrading the optical properties of hematite particles.

31-Hydroxycarbowyacetylquercinic acid, a lanostenoid hydroxyl acid has been isolated from D. dickinsii by solbent extraction, silica gel column chromatography and recrystallization. The structure of this compound has been determined to be 31-hydroxycarboxyacetylquercinic acid by a combinationof spectral data and by HM-BC. This compound showed antimicrobial activities against human pathogenic fungi and bacteria.

Transmission of substituent effects through 5-membered heteroaromatic rings is investigated theoretically at the RHF/6-31+G and B3LYP/6-31+G levels using the equilibria for the $OH^- addition to five-membered heteroaromatic aldehydes (5MHA). The transmission efficiency (S) in 5MHA(A) increases in the order NH>O>S>PH but the order exactly reverses in 5MHA($T^-$). This is originated by the delocalizability of the ${\pi}$ lonepair on Y, $$n_\pi$(Y)$. A better correlation is obtained with ${\sigma}_p^-$ in the Hammett plots with positive slope, $p_z$ > 0, indicating that the substituent (Z) effects are not transmitted by a direct conjugation. The magnitude of $p_z$ for Y=NH is the largest among the heteroaromatic systems, which is consistent with the largest transmission efficiency change $({\Delta}S)$. The equilibria for the addition processes are favorable in the gas phase $({\Delta}G^o<0)$, which reverses to unfavorable in aqueous solution $({\Delta}G^o>0)$ due to the relatively large salvation energy of $OH^-$ in the initial state in aqueous solution. The orders of ${\Delta}G^o$ and $p_z$ in the gas phase are almost maintained in solution.

The free energy simulation technique is used to evaluate the relative binding affinity of a set of hydroxyethylene isostere inhibitors of the HIV-1 protease. The binding reactions and an alchemical mutation construct the thermodynamic cycle, which reduces the free energy difference of the binding interactions into that of the alchemical processes. In the alchemical process, a methyl group is mutated into a hydrogen atom. Albeit the change is a small perturbation to the inhibitor-protease complex, it results in 25 fold difference in the binding constants. The simulation reproduces the experimentally measured binding affinities within 2% of the free energy difference. The protonation state of the catalytic aspartic acid residues is also investigated through the free energy simulations.

Localized structures with fronts connecting a Turing patterns and Hopf oscillations are found in discrete reaction-diffusion system. The Chorite-Iodide-Malonic Acid (CIMA) reaction model is used for a reaction scheme. Localized structures in discrete reaction-diffusion system have more diverse and interesting features than ones in continuous system. Various localized structures can be obtained when a single perturbation is applied with variation of coupling strength of two intermediates. Roles of perturbations are not so simple that perturbations are sources of both Turing patterns and Hopf oscillating domains, and spatial distribution of them is determined by strength of a perturbation applied initially.

L-alanine dehydrogenase from Bacillus subtilis exhibits allosteric kinetic properties in the presence of $ZN^{2+}$. $ZN^{2+}$ induces the binding of substrate (L-alanine) to be cooperative at pH 8.0. The effect of pH variation between pH 7.0 and pH 10.0 on the inhibition by $ZN^{2+}$ correlates with the pH effect on the $K_m$ values for L-alanine within these pH range indicating that $ZN^{2+}$ and substrate compete for the same site. No such cooperativity is induced by $ZN^{2+}$ when the reaction is carried out at pH 10. At this higher pH, $ZN^{2+}$ binds with the enzyme with lower affinity and noncompetitive with respect to L-alanine. Inhibition of L-alanine dehydrogenase by $ZN^{2+}$ depends on the ionic strength. Increase in KCI concentration reduced the inhibition, but allosteric property in $ZN^{2+}$ binding is conserved. A model for the regulatory mechanism of L-alanine dehydrogenase as a noncooperative substrate-cooperative cofactor allosteric enzyme, which is compatible in both concerted and the sequential allosteric mechanism, is proposed.

We synthesized the simple triethoxysilanes (SGDR1) bearing a disperse red 1 for thin film fabrication. The thin films were prepared using the solution of SGDR1 after hydrolysis and condensation. The films were annealed at two different temperatures such as $150^{\circ}C$ and $200^{\circ}C$. Trans-to-cis photoisomerization was observed under the exposure of 532 nm light with UV-Vis absorption spectroscopy. The kinetic study of photoisomerization was performed in the film. Reorientation of the polar azobenzene molecules induced optical anisotropy under a linearly polarized light at 532 nm. The effect of aggregation of the chromophores and annealing of the silicon oxide in the matrix were studied on the dynamic properties of isomerization and induced birefringence.

Near the conical intersection for the 1,2 $^{2}A'$ states of $H_3$ the derivative coupling vector is calculated and analyzed on the plane of internal coordinates, (U,V) or its polar coordinates $(S{\theta})$, based on the squares of the internuclear distances. It is shown that in the vicinity of the conical intersection the derivative coupling vector behaves like ${\theta}/2S$, which is responsible for the sign changes of the real-valued electronic wave function when the nuclear configuration traverses a closed path enclosing a conical intersection. The analytic property of the wave functions is studied and especially the observation of the sign change in the configuration state function (CSF) coefficients of the real-valued electronic wave functions is demonstrated.

$Mo/{\gamma}-Al_2O_3catalysts$ modified with Fe, Co, and Ni were prepared by impregnation method and catalytic activity for water gas shift reaction was examined. The optimum amount of Mo loaded for the reaction was 10 wt% $MoO_3$ to ${\gamma}-Al_2O_3.$ The catalytic activity of $MoO_3/{\gamma}-Al_2O_3was$ increased by modifying with Fe, Co, and Ni in the order of Co${\thickapprox}$ Ni > Fe. The optimum amounts of Co and Ni added were 3 wt% based on CoO and NiO to 10 wt% $MoO_3/{\gamma}-Al_2O_3$, restectively. The TPR (temperature-programmed reduction) analysis revealed that the addition of Co and Ni enganced the reducibility of the catalysts. The results of both catalytic activity and TPR experiments strongly suggest that the redox property of the catalyst is an important factor in water gas shift reaction on the sulfided Mo catalysts, which could be an evidence of oxy-sulfide redox mechanism.

A study of K addition to the catalyst of CoMo/ ${\gamma}-Al_2O_3$ was studied. The catalyst with 10 at% of K to Mo atoms in 3C10M, the catalyst added 3 wt% CoO to 10 wt% $MoO_3/{\gamma}-Al_2O_3$, showed the highest activity for water gas shift reaction. The addition of K retarded the reducibility of cobalt-molybdenum catalysts. It gave, however, good dispersion and large BET surface area to the catalysts which were attributed to the disappearance of polymolybdate clustyer such as $Mo_7O_{24}^{6-}$ and the formation of small Mo$O_4^{2-}$ cluster. It was confirmed by the analyses of pore size distribution, activation energy, Raman spectroscopy, and electron diffraction. The activation energies and the frequency factors of the catalysts 3C10M and 5KC10M (the catalyst added 5 at% K for Mo to the catalyst 3C10M) were 43.1 and 47.8 kJ/mole, and 4,297 and 13,505 $sec^{-1}$, respectively. These values were also well correlated with our suggestion. These phenomena were attributed to the direct interaction between K and CoMo oxides irrelevant to the support.