Thermogravimetric analysis (TGA), differential scanning calorimetry (DSC) and ion chromatography(IC) were employed to analyze the thermal behavior of $Li_xCoO_2$ cathode material of lithium ion battery. The mass loss peaks appearing between 60 and 125 ${^{\circ}C}$ in TGA and the exothermic peaks with 4.9 and 7.0 J/g in DSC around 75 and 85 ${^{\circ}C}$ for the $Li_xCoO_2$ cathodes of 4.20 and 4.35 V cells are explained based on disruption of solid electrolyte interphase (SEI) film. Low temperature induced HF formation through weak interaction between organic electrolyte and LiF is supposed to cause carbonate film disruption reaction, $Li_2CO_3\;+\;2HF{\rightarrow}\;2LiF\;+\;CO_2\;+\;H_2O$. The different spectral DSC/TGA pattern for the cathode of 4.5 V cell has also been explained. Presence of ionic carbonate in the cathode has been identified by ion chromatography and LiF reported by early researchers has been used for explaining the film SEI disruption process. The absence of mass loss peak for the cathode washed with dimethyl carbonate (DMC) implies ionic nature of the film. The thermal behavior above 150 ${^{\circ}C}$ has also been analyzed and presented.

The predictions of the radical reaction sites for phenol, 2-, 3- and 4-chlorophenols (CPs) and 4-chloronitrobenzene (CNB) were studied by atomic charge distribution calculations. The atomic charge distributions on each atom of these molecules were obtained using the CHelpG and MK (Merz-Kollman/Singh) methods with the optimized structural parameters determined by DFT calculation at the level of BLYP/6-311++G(d,p). By comparing the experimentally obtained hydroxyl addition site(s) and the calculated atomic charges on carbon atoms of phenol and CPs, we found that hydroxyl substitution by oxidation reaction mainly occurred to the carbon(s) with high atomic charges. With these results, we were easily able to predict the position(s) of the ·OH reaction site(s) of phenol, CPs and CNB through atomic charge distribution calculations.

Escherichia coli RNase P is composed of a large RNA subunit (M1 RNA) and a small protein subunit (C5 protein). Since both subunits are assembled in a 1:1 ratio, expression of M1 RNA and C5 protein should be coordinately regulated for RNase P to be efficiently synthesized in the cell. However, it is not known yet how the coordination occurs. In this study, we investigated how overexpression of C5 protein affects expression of the rnpB gene encoding M1 RNA, using a lysogenic strain, which carries an rnpB-lacZ transcription fusion. Primer extension analysis of rnpB-lacZ fusion transcripts showed that the overexpression of C5 protein increased the amount of the fusion transcripts, suggesting that rnpB expression increases with the increase of intracellular level of C5 protein.

We have studied the structures and stabilities of Au6 to explore the origin of the large discrepancy between relative energies obtained from the density functional theory (DFT) and ab initio correlated levels of theory. The MP2 methods significantly overestimate the stability of the non-planar isomer when the double-$\zeta$ polarization quality of basis sets, such as LANL2DZ+1f and CEP31G+1f, are used. However, we show that such preference for the non-planar structure at the MP2 level mainly originates from the large basis set superposition error.

Potential of acetates and related compounds in glacial acetic acid as a catalyst for aldol-type condensation reactions was examined. Reactions of cycloalkanones or selected heteroaromatics with aldehydes in presence of 10 mol% of various acetates in acetic acid afforded ${\alpha},{\alpha}$'-bis(substituted-benzylidene)cycloalkanones and substituted-benzylidene-mackinazolinones, respectively, in good yields. Among the compounds tested, ammonium acetate is the best and effective especially towards the reactions of mackinazolinone and aliphatic aldehydes to afford 6-alkylidenemackinazolinones.

Notable blue shifts of the ν2 $C{\equiv}N$ stretching, $_{v4}$ C-C stretching and $_{v8}$ CCN deformation bands of $CD_3CN$ are observed upon solvation of $InCl_3$, resulting from the donor-acceptor interaction. The Raman spectrum in the $_{v2}$ region shows further details; at least two new bands emerge on the blue side of the $_{v2}$ band of free $CD_3CN$, whose relative intensities vary with concentration, suggesting that there exist at least two different cationic species in the solution. The strong hydrogen bonds formed between the methyl group and ${InCl_4}^-$ result in a large band appearing on the red side of the ν1 $CD_3$ symmetric stretching band. The solvation number of $InCl_3$, determined from the Raman intensities of the $C{\equiv}N$ stretching bands for free and coordinated $CD_3CN$, increases from $\sim$1.5 to $\sim$1.8 with decreasing concentration.

The interactions between four Keggin-type POMs (${SiW_{12}O_{40}}^{4-},\;{PW_{12}O_{40}}^{3-},\;{SiMo_{12}O_{40}}^{4-},\;and\;{PMo_{12}O_{40}}^{3-}$) and glassy carbon (GC) and highly oriented pyrolytic graphite (HOPG) surfaces are investigated in a systematic way. Electrochemical results show that molibdate series POMs adsorb relatively stronger than tungstate POMs on GC and HOPG surfaces. Adsorption of POMs on HOPG electrode surfaces is relatively stronger than on GC surfaces. ${SiMo_{12}O_{40}}^{4-}$ species exhibits unique adsorption behaviors on HOPG surfaces. Surface-confined ${SiMo_{12}O_{40}}^{4-}$ species on HOPG surfaces exhibit unique adsorption behaviors and inhibit the electron transfer from the solution phase species. The catalytic activity of the surface-confined POMs for hydrogen peroxide electroreduction is also examined, where ${PW_{12}O_{40}}^{3-}$ species adsorbed on GC surfaces exhibits the highest catalytic efficiency among the investigated POM modified electrode systems.

To meet the high current load requirement from the high energy density realized by metal oxide and high power density graphite, we propose a novel hybrid supercapacitor consisting of Nb2O5 and KS6 graphite in 1.0 M LiPF6-EC:DEC (1:2). This new system exhibits a sloping voltage profile from 2.7 to 3.5 V during charging and presents a high operating voltage plateau between 1.5 and 3.5 V during discharging. The cell was tested at a current density of 100 mA/g with a cut-off voltage between 3.0 and 1.0 V. This novel energy storage system delivers the highest initial discharge capacity of 55 mAh/g and exhibits a good cycle performance.

In this study, a hydrogenated lecithin-containing nanoemulsion was prepared from hydrogenated lecithin and silicone oil. Tween-60 and liquid paraffin, widely known emulsifiers, were used as standard substances, and high shear was produced by utilizing a high shear homogenizer and microfluidizer. The properties of the nanoemulsion prepared with hydrogenated lecithin were evaluated by measuring interfacial tension, dynamic interfacial tension, droplet size, zeta-potential, friction force, skin surface hygrometery, and dermal safety. The interfacial tension of lecinol S10/silicone oil was lower than that of lecinol S10/liquid paraffin. The nanoemulsion prepared from hydrogenated lecithin shows lower zeta-potential, skin surface hygrometery, and friction force compared with a general emulsion. The silicone nanoemulsion prepared from hydrogenated lecithin showed a zero value in the patch test and thus exhibits high dermal safety.

Alum $(KAl(SO_4)_2{\cdot}12H_2O)$ is an inexpensive, efficient, non‐toxic and mild catalyst for the synthesis of bis(indolyl)methanes by the reaction of 1H-indole with various aldehydes/ketones under the influence of ultrasound irradiation in solvent‐free condition. The remarkable advantages of this method are the simple experimental procedures, shorter reaction times, high yields of product and green aspects by avoiding toxic catalysts and solvents.

The catalytic enantioselective electrophilic fluorinations of active methine compounds promoted chiral palladium complexes have been developed. Treatment of $\beta$-keto phosphonates and $\beta$-ketoesters with N-fluorobenzenesulfonimide as the fluorine source under mild reaction conditions afforded the corresponding $\alpha$-fluorinated adducts in high yields with excellent enantiomeric excesses (up to 99% ee). These reactions can be conducted in alcoholic solvents without any precaution to exclude water and moisture.

We have performed DFT calculations to investigate the conformational characteristics and hydrogen bonds of the calix[6]arene (1) and p-tert-butylcalix[6]arene (2). The structures of various conformers of 1 were optimized by using the B3LYP/6-31G(d,p) and /6-31+G(d,p) methods followed by single point calculation of MPW1PW91/ 6-31G(d,p). The relative stability of the conformers of 1 is in the following order: cone (pinched: most stable) > partial-cone > cone (winged) $\sim$ 1,2-alternate $\sim$ 1,2,3-alternate > 1,4-alternate > 1,3-alternate > 1,3,5-alternate. The structures of different conformers of 2 were optimized by using the B3LYP/6-31G(d,p) method followed by single point calculation of MPW1PW91/6-31G(d,p). The relative stability of the conformers of 2 is in the following order: cone (pinched) > 1,2-alternate > cone (winged) > 1,4-alternate $\sim$ partial-cone > 1,2,3-alternate > 1,3,5alternate > 1,3-alternate. One of the important factors affecting the relative stabilities of the various conformers of the 1 and 2 is the number and strength of the intramolecular hydrogen bonds.

Two modifications of the ${\alpha}\;and\;{\beta}$ forms of propyl mercaptan nickel(II) cluster, [$Ni_6(SCH_2CH_2CH_3)_{12}$], have been synthesized and their crystal structures have been determined by single-crystal X-ray diffraction. The alkyl groups are away from $Ni_6$ ring in $\alpha$ form whereas they are near to the Ni atom in $\beta$ form. The distance of Ni-H in $\beta$ form [2.576(5) $\AA$] is much shorter than that in $\alpha$ form [3.101(2) $\AA$]. In the crystal lattice of $\beta$ form, the whole structure forms a flower shape.

The work describes EPR and 17O NMR measurements followed by theoretical calculation of the rotational correlation time $({\tau}_R)$, the water residence time $({\tau}_m)$, and the longitudinal electronic spin relaxation time $(T_{le})$(T_1e) for two new gadolinium complexes 1 and 2 of the type [$Gd(L)(H_2O)$] (L = tranexamic esters) in order to investigate their efficiency as a paramagnetic contrast agent (PCA). Of three correlation times, τR plays a major and predominant role to the unusually high relaxivity of 1 and 2 as compared with that of clinically approved MR CAs such as [$Gd(DTPA)(H_2O)]2‐ (Magnevist${\circledR}$), [Gd(DTPA-BMA)(H2O)] (Omniscan${\circledR}$), and $[Gd(DOTA)(H_2O)]^-$ (Dotarem${\circledR}$). The presence of bulky tranexamic ester in the ligand seems to be responsible for the conformational rigidity, which in turn causes such great an increase in ${\tau}_R$.

Highly polycrystalline copper indium diselenide (CuInSe2, CIS) thin films were deposited on glass or ITO glass substrates by two-stage metal organic chemical vapor deposition (MOCVD) at relatively mild conditions, using Cuand In/Se-containing precursors. First, pure Cu thin film was prepared on glass or ITO glass substrates by using a single-source precursor, bis(ethylbutyrylacetate)copper(II) or bis(ethylisobutyrylacetato)copper(II). Second, on the resulting Cu films, tris(N,N-ethylbutyldiselenocarbamato)indium(III) was treated to produce CuInSe2 films by MOCVD method at 400 ${^{\circ}C}$. These precursors are very stable in ambient conditions. In our process, it was quite easy to obtain high quality CIS thin films with less impurities and uniform thickness. Also, it was found that it is easy to control the stoichiometric ratio of relevant elements on demands, leading to Cu or In rich CIS thin films. These CIS films were analyzed by XRD, SEM, EDX, and Near-IR spectroscopy. The optical band gap of the stoichiometric CIS films was about 1.06 eV, which is within an optimal range for harvesting solar radiation energy.

We model lattice-mismatched group III-V semiconductor $In_{x}Ga_{1-x}$ alloys with the three-parameter anharmonic Kirkwood-Keating potential, which includes realistic distortion effect by introducing anharmonicity. Although the potential parameters were determined based on optical properties of the binary parent alloys InAs and GaAs, simulated dielectric functions, reflectance, and Raman spectra of alloys agree excellently with experimental data for any arbitrary atomic composition. For a wide range of atomic composition, InAs- and GaAs-bond retain their respective properties of binary parent crystals despite lattice and charge mismatch. It implies that use of the anharmonic Kirkwood-Keating potential may provide an optimal model system to investigate diverse and unique optical properties of quantum dot heterostructures by circumventing potential parameter searches for particular local structures.

New spiro[fluorene-7,9′-benzofluorene]-based blue host material, 5-phenyl-spiro[fluorene-7,9′-benzofluorene] (BH-1P), was successfully prepared by reacting 5-bromo-spiro[fluorene-7,9′-benzofluorene] (1) with phenyl boronic acid through the Suzuki reaction. 5-(N,N-Diphenyl)amino-spiro[fluorene-7,9′-benzofluorene] (BH-1DPA) and diphenyl-[4-(2-[1,1;4,1]terphenyl-4-yl-vinyl)-phenyl]amine (BD-1) were used as dopant materials. 2,5-Bis-(2',2"- bipyridin-6-yl)-1,1-diphenyl-3,4-diphenylsilacyclopentadiene (ET4) and Alq3 were used as electron transfer materials. Their UV absorption, photoluminescence and thermal properties were examined. The blue OLEDs with the configuration of ITO/DNTPD/$\alpha$-NPD/BH-1P:5% dopant/$Alq_3$ or ET4/LiF-Al prepared from the BH-1P host and BH-1DPA and BD-1 dopants showed a blue EL spectrum at 452 nm at 10 V and a luminance of 923.9 cd/$m^2$ with an efficiency of 1.27 lm/W at a current density of 72.57 mA/$cm^2$.

Double-doped magnetic particles that incorporated magnetites into both the surface and inside the silica cores were fabricated via the sol-gel reaction of citrate-stabilized magnetites with silicon alkoxide. Double-doped magnetic particles were easily fabricated and exhibited an higher magnetism in comparison to the singledoped magnetic particles that were prepared by the erosion of surface-deposited magneties from double-doped magentic particles. Thin gold layer was formed over magnetic silica nanospheres via nanoseed-mediated growth of gold clusters. The plasmon-derived absorption bands of double-doped magnetic silica-gold nanoshells were more broadened and shifted down by ca. 20 nm as compared to those of single-doped magnetic silicagold nanoshells, which were attributed to not only the surface scattering of incident light due to relatively rough surafce morphology, but also heterogeneous permittivity of dielectric cores due to surface-deposited magnetites.

Bis(phenylethynyl)dimethylsilane is branched by the hydrosilation of the phenylethynyl group with dichloromethylsilane, and then the resulting chlorosilane is reacted with lithium phenylacetylide to give the $1^{st}$ generation. The same hydrosilation and alkynylation are repeated to obtain the $7^{th}$ generation. In addition peripheral Si-Cl moiety of the seven kind generation dendrimers are reacted with alcoholic moiety of 9-hydroxymethylanthracene and 2-(2-hydroxyphenyl)benzoxazole group in the presence of TMEDA. Then three kinds of carbosilane dendrimers are prepared from the $1^{st}$ to the $7^{th}$ generations, the $7^{th}$ generation of each dendrimer has 256 phenylethynyl, 256 9-anthracenylmethoxy, or 128 2-(2-phenoxy)benzoxazole groups. Each synthesized dendrimer is unequivocally characterized by $^1H\;and\;^{13}C\;NMR$, elemental analysis, MALDI-MS, GPC, and PL (photoluminescence). Characteristically PDI (Polydisperse Index) values of the dendrimers’ peak in GPC are in the range of $1.00{\sim}1.07$, which indicates that each generation of carbosilane is in unified distribution. PL spectra of phenylethynyl and 9- anthracenemethoxy group substituted dendrimers show no significant change with increasing the generation from the $1^{st}$ to the $7^{th}$. However, the PL spectra of 2-(2-phenoxy)benzoxazole group substituted dendrimers show a blue-shift trend with increasing the generation from the $1^{st}$ to the $7^{th}$.

The electrode contact poling is one of the efficient tools to induce a stable polar order of nonlinear optical (NLO) chromophores in the solid film. Self-assembled NLO chromophores with high electro-optic (E-O) activities were utilized for quantitative determination of the chromophore order induced under contact poling by spectroscopic changes. We found that NLO chromophores rarely decompose under the high electric field during contact poling. The absorption spectra were de-convoluted into a sum of Gaussian components to separate energy transitions for a binary composite system which contains a secondary guest chromophore AJC146 in the self-assembled chromophore HDFD. Poling efficiency was significantly improved in the binary system compared to the individual components.

Hydroxyapatite (HAp)-based materials have attracted considerable attention on account of their excellent stability and recrystallization. Nanoscale HAp powders with a mean particle size of 200 nm were used to regenerate the enamel layers of damaged teeth. An artificially scratched tooth was immersed in a nanoscale HAp powder suspension in d.i. water (HAp of 70 wt%) at 37 ${^{\circ}C}$ for a period of 1~3 months. SEM and AFM showed that the scratched surface was ultimately inlaid with HAp after three months and the roughness increased from 2.80 to 5.51. Moreover, the hardness of the neo-generated HAp layer on the crown was similar to that of the innate layer. $Ca^{2+}$ and ${PO_4}^{3-}$ ions from the HAp powders dissolved in d.i. water were precipitated on the tooth to produce cemented pasteson the enamel surface due to its high recrystallizing characteristics, resulting in a hard neo-regenerated HAp layer on the enamel layer. This nanoscale HAp powder solution might be used to heal decayed teeth as well as to develop tooth whitening appliances.

Giusti-Suzor and Fano introduced translations of the scales of Lu-Fano plots by phase renormalization in order to decouple the intra- and inter-channel couplings in multichannel quantum defect theory (MQDT). Their theory was further developed by others to deal with systems involving a larger number of channels. In different directions, MQDT was reformulated into forms with a one-to-one correspondence to those in Fano's configuration mixing theory of resonance for photofragmentation processes involving one closed and many open channels. In this study, the theory was further developed to fully reveal the coupling nature, decoupling of the background and resonance scattering in physical scattering matrices as well as to further extract the dynamic parameters undiscovered by Fano and his colleagues. This theory was applied to the photoabsorption spectrum of $H_2$ observed by Herzberg's group.

Heme oxygenase-1 (HO-1) is an anti-inflammatory and anti-apoptotic protein and has been applied to various gene therapy researches. However, constitutive expression of HO-1 may induce deleterious side effects. In this research, hypoxia inducible HO-1 expression plasmid, pEpo-SV-HO-1, was constructed with the erythropoietin (epo) enhancer and simian virus 40 (SV40) promoter to avoid these unwanted side effects. Dexamethasone conjugated polyethylenimine (PEI-Dexa) was used as a gene carrier. It was previously reported that dexamethasone protected cardiomyocytes from apoptosis under hypoxia. In this research, PEI-Dexa reduced the caspase-3 level in hypoxic H9C2 cardiomyocytes as a derivative of dexamethasone, suggesting that PEI-Dexa is an anti-apoptotic reagent as well as a gene carrier. pEpo-SV-HO-1 was transfected to H9C2 cardiomyocytes using PEI-Dexa and the cells were incubated under normoxia or hypoxia. HO-1 expression was induced in the pEpo-SV-HO-1 transfected cells under hypoxia. In addition, cell viability under hypoxia was higher in the pEpo-SV-HO-1 transfected cells than the pEpo-SV-Luc transfected cells. Also, caspase-3 level was reduced in the pEpo-SV-HO-1 transfected cells under hypoxia. In addition to the anti-apoptotic effect of PEI-Dexa, hypoxia inducible HO-1 expression by pEpo-SVHO- 1 may be helpful to protect cardiomyocytes under hypoxia. Therefore, pEpo-SV-HO-1/PEI-Dexa complex may be useful for ischemic heart disease gene therapy.

It is found that that the coating N-acetyl cysteine (NAC) on gold surfaces may be used to design the distribution of either gold particle adsorbed to the $TiO_2$ surface or vice versa by adjusting the electrostatic interactions. In this study, we investigated electrostatic properties of the NAC-coated-gold surface and the $TiO_2$ surface. The surface forces between the surfaces were measured as a function of the salt concentration and pH value using the AFM. By applying the Derjaguin-Landau-Verwey-Overbeek (DLVO) theory to the surface forces, the surface potential and charge density of the surfaces were quantitatively acquired for each salt concentration and each pH value. The surface potential and charge density dependence on the salt concentration was explained with the law of mass action, and the pH dependence was with the ionizable groups on the surface.

Complex breakup behavior in the revival wave has been observed in the Belousov-Zhabotinsky(BZ) reaction system containing 1,4-cyclohexanedione (1,4-CHD) in the dish divided into two compartments with a sliding window. A same reaction mixture is poured into the two compartments individually with time difference. Wave propagation exhibited different behavior in the revival wave of the reaction system. This was largely dependent on the progress time prior to the pouring into each compartment and on the gap between the times of pouring into the two compartments. The revival wave in the reaction system is induced spontaneously as a new wave train with a long time lag after the disappearance of the initially induced wave. A thoroughgoing study of the chaotic breakup of propagating chemical wave train was to be possible since the revival wave has a longer wavelength, clearer wave-train patterns, and longer duration period.

Femtosecond vibrational spectroscopy was used to probe the dynamics of CO rebinding to hemoglobin (Hb), denatured by 4.0 M GdnHCl in $D_2O# at 283 K, after photolysis of HbCO. The stretching mode of $^{13}CO$ bound to the denatured $Hb^{13}CO$ showed a single band centered at 1922 $cm^{-1}$, indistinguishable from that of denatured $Mb^{13}CO$. Geminate rebinding of CO to the denatured Hb was accelerated more than 1000 times, suggesting that the native structure of the Hb is required to suppress efficient geminate rebinding of CO, as is the case in Mb. The geminate yield and rate for CO rebinding are almost the same in both the denatured Hb and Mb. Similarity in the equilibrium spectrum and rebinding dynamics of CO indicates that the state of the denatured Hb is very similar to that of the denatured Mb. In the denatured Hb, quaternary contact of the protein is likely severed, with the denatured protein existing as an independent subunit much like Mb.

The maize lipoxgyenase-1 is a non-traditional dual positional specific enzyme and the reaction proceeds via enzyme-initiated catalysis. Bioinformatic analysis indicated that the maize lipoxygenase-1 is structurally more similar to soybean LOX1 than pea LOXN2 in that it has an additional external loop (residues 318-351) in the carboxy-terminal catalytic domain. We analyzed the dependence of product distribution on concentration of linoleic acid and monitored the formation of hydroperoxyoctadecadienoic acid as a function of enzyme concentration. Product distribution was strongly influenced by substrate concentration, such that kinetically-controlled regioisomers were enriched and thermodynamically-controlled regioisomers were depleted at high substrate concentration. Kinetic studies indicated that the formation of hydroperoxyoctadecadienoic acid saturated rapidly in an enzyme concentration-dependent manner, which implied that reactivation by reoxidation of inactive Fe(II) failed to occur. Our results support the previously proposed enzyme-initiated catalytic mechanism of the maize lipoxgyenase-1 and reveals that a substrate molecule serves as a hydrogen atom donor in its enzyme-initiated catalysis.