• Bulletin of the Korean Chemical Society
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• v.27 no.9
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• pp.1297-1304
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• 2006

A systematic study of the structure, energetics and spectral characteristics of substituted aminoketenes $R(NH_2)$C=C=O (R = H, $CH_3$, $NH_2$, OH, $OCH_3$, CH=$CH_2$, C$\equiv$CH, CN, CHO, NO, $NO_2$) which are highly reactive and transient intermediates in synthesis has been conducted by ab initio calculations at the MP2/6- 31G*//MP2/6-31G* level. Twenty four stable isomers of the eleven substituted aminoketenes having dihedral angles $\phi NH_2\sim120{^{\circ}}$ and $60^{\circ}$ have been identified and their optimized geometries and energies obtained. Electrostatic and steric effects on the molecular geometries have been analyzed. While the $\pi$-acceptor groups lead to planar conformations, the electron-donor groups give rise to non-planar conformations. Isodesmic substituent stabilization energies relative to alkenes have been calculated and correlation with group electronegativities established. Role of induction effect by the substituent groups and resonance effects in charge distribution in the molecules has been analyzed. An analysis of the asymmetric stretching frequencies and intensities of the C=C=O group shows that affect of non-$\pi$ acceptor substituents on the frequency is determined by the field effect (F) and resonance effect (R) parameters, the calculated intensities I (km/mol.) are correlated to group electronegativities $x$ of the substituents by the relationship I = 640.2–100.1 $x$ (r = 0.92). The $\pi$-acceptor substituents increase the intensity which may be explained in terms of their delocalizing effect on the negative charge at the $C_{\beta}$ atom.

• Proceedings of the Korean Vacuum Society Conference
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• 2016.02a
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• pp.170.1-170.1
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• 2016

$Bi_2Te_3$ has long been studied for its excellent thermoelectric characteristics. Recently, this material has been known as a topological insulator (TI). The surface states within the bulk band gap of a TI, which are protected by the time reversal symmetry, contribute to the conduction at the surface, while the bulk is in insulating state. In contrast to the bulk defects tuning the chemical potential to the Dirac energy, the native defects near the surface are expected not to change the shape of the Fermi surface and the related spin structure. Using scanning tunneling microscopy (STM), we have systematically characterized surface or near surface defects in p- and n- doped $Bi_2Te_3$, and identified their structure by first principles calculations. In addition, bias-polarity dependences of STM images revealed the electron donor/acceptor nature of each defect. A detailed theoretical study of the surface states near the Dirac energy reveals the robustness of the Dirac point, which verifies the effectiveness of the disturbance on the backscattering from various kinds of defects.

• Bulletin of the Korean Chemical Society
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• v.30 no.9
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• pp.2077-2082
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• 2009

The conformational and electronic properties of 2-cyano-3-(thiophen-2-yl)acrylic acid (TCA) in analogues used as sensitizers in dye-sensitized solar cells was examined using density functional theory (DFT) and natural bond orbital analysis methods. A relaxed potential energy surface scan was performed on NKX-2677 by rotating the C-C bond between the thiophene and cyanoacrylic acid which yielded activation energy barriers of about 13 kcal/mol for both E and Z configurations. The most stable conformation of all the analogues was E-180 except for NKX-2587 which has an electrostatic repulsion between the oxygen of the coumarin and the nitrogen of the cyanoacrylic acid. The increase in the electron delocalization between the thiophene and cyanoacrylic acid influences the stability for most of the analogues. But for NKX-2600, even though there was a greater deviation from the planarity of TCA, the stability was mainly due to the presence of a weak hydrogen bond between the hydrogen of the methyl group of the amine located in the donor moiety and the nitrogen of the cyanoacrylic acid. The vertical excitation energies of the analogues containing TCA were calculated by time-dependent DFT method. There were slight differences in its vertical excitation energies but the oscillator strengths vary significantly especially in the case of NKX-2600.

• Asian-Australasian Journal of Animal Sciences
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• v.22 no.6
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• pp.871-884
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• 2009

Gene expression profiling is a useful tool for identifying critical genes and pathways in metabolism. The objective of this study was to determine the major differences in the expression of genes associated with metabolism and metabolic regulation in liver and mammary tissues of lactating cows. We used the Michigan State University bovine metabolism (BMET) microarray; previously, we have designed a bovine metabolism-focused microarray containing known genes of metabolic interest using publicly available genomic internet database resources. This is a high-density array of 70mer oligonucleotides representing 2,349 bovine genes. The expression of 922 genes was different at p<0.05, and 398 genes (17%) were differentially expressed by two-fold or more with 222 higher in liver and 176 higher in mammary tissue. Gene ontology categories with a high percentage of genes more highly expressed in liver than mammary tissues included carbohydrate metabolism (glycolysis, glucoenogenesis, propanoate metabolism, butanoate metabolism, electron carrier and donor activity), lipid metabolism (fatty acid oxidation, chylomicron/lipid transport, bile acid metabolism, cholesterol metabolism, steroid metabolism, ketone body formation), and amino acid/nitrogen metabolism (amino acid biosynthetic process, amino acid catabolic process, urea cycle, and glutathione metabolic process). Categories with more genes highly expressed in mammary than liver tissue included amino acid and sugar transporters and MAPK, Wnt, and JAK-STAT signaling pathways. Real-time PCR analysis showed consistent results with those of microarray analysis for all 12 genes tested. In conclusion, microarray analyses clearly identified differential gene expression profiles between hepatic and mammary tissues that are consistent with the differences in metabolism of these two tissues. This study enables understanding of the molecular basis of metabolic adaptation of the liver and mammary gland during lactation in bovine species.

• Analytical Science and Technology
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• v.10 no.4
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• pp.246-255
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• 1997

A series of Ni(II) complexes with multidentate N, O-Schiff base ligands: ie [bis-(salicylaldehyde) ethylenediamine(SED), bis-(salicylaldehyde) propylenediamine(SPD), bis-(salicylaldehyde) dietrylenetriamine(SDT), and bis-(salicylaldehyde) triethylenetetraamine(STT)] and Ni(II) complexes were synthesized. The Ni(II) complexes were characterized by elemental analysis, IR, UV-Vis and mass spectrometry. The stability constants of each nickel (II) complexes were determined by potentiometry in 70% dioxane-30% $H_2O$ and ethanol. The stability constants of Nickel(II) complexs increased in the order of Ni(II)-SPD

• Journal of Korean Society of Water and Wastewater
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• v.28 no.4
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• pp.419-429
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• 2014

Recent studies have been reported the presence of Endocrine Disrupting Compounds, Pharmaceuticals and Personal Care Products (EDC/PPCPs) in surface and wastewater, which could potentially affect to the complicate behavior in coupled presence of nano-colloid particles and surfactants (adsorption, dispersion, and partitioning). In this study, the adsorption of EDC/PPCPs by Single Walled Carbon Nanotubes (SWNTs) as a representative of nano-particles in cationic surfactant solutions were investigated. Hydrophobic interactions (${\pi}-{\pi}$ Electron Donor-Acceptor) have been reported as a potential adsorption mechanisms for EDC/PPCPs onto SWNTs. Generally, the adsorptive capacity of the relatively hydrophobic EDC/PPCPs onto SWNTs decreased in the presence of cationic surfactant (Cetyltrimethyl Ammonium Bromide, CTAB). This study revealed that the competitive adsorption occurred between CTAB cations and EDC/PPCPs by occupying the available SWNT surface (CTAB adsorption onto SWNTs shows five-regime and maximum adsorption capacity of 370.4 mg/g by applying the BET isotherm). The adsorption capacity of $17{\alpha}$-ethinyl estradiol (EE2) on SWNT showed the decrease of 48% in the presence of CTAB. However, the adsorbed naproxen (NAP) surely increased by forming hemimicelles and resulted in a favorable media formation for NAP partition to increase SWNTs adsorption capacity. The adsorbed NAP increased from 24 to 82.9 mg/g after the interaction of CTAB with NAP. The competitive adsorption for EDC/PPCPs onto SWNTs is likely to be a key factor in the presence of cationic surfactant, however, NAP adsorption showed a slight competition through $CH_3-CH_3$ interaction by forming hemimicelles on SWNT surface.

• Korean Journal of Materials Research
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• v.2 no.1
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• pp.12-18
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• 1992

The trap levels of ZnO-based varistor are obtained by Isothermal Capacitance Transient Spectroscopy method. Here ICTS measuring system consists of YHP 4192A Impedance Analyzer and a personal computer for the data acquisition. Between $-40^{\circ}C$ and $60^{\circ}C$, the grain boundary trap levels of 0.48 and 0.94eV were detected for $ZnO-Bi_2O_3-MnO$ system. The hole omission spectra are observed in the case of the addition of CoO into the $ZnO-Bi_2O_3$ system, while the electron emission spectra are detected in the case of the addition of MnO. The nonlinear resistance coefficient $\alpha$ increases with the decrease of the dormer concentration. Finally, the trap level density of $ZnO-Bi_2O_3-MnO$ system is found to decrease with the amount of CoO, while $\alpha$ is found to increase with the amount of CoO.

• Microbiology and Biotechnology Letters
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• v.19 no.2
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• pp.179-185
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• 1991

We examined optimum culture conditions of Rhodopseudomonas sphaeroides B5 for effective utilization of substrate and sunlight for hydrogen production. The optimum concentration range of DL-lactate as electron donor for hydrogen production by resting cells was from 5 to 50mM, and optimun CN ratio (lactate/glutamat) for maintenence of hydrogen production activity by growing cultures was from 5 to 6. Hydrogen production by the cultures of low cell density (0.36mg/ml dry cells) was saturated with 10 Klux light intensity. Under constant illumination of 50Klux which was set up as the average medium value of annual variation of sunlight intensity, hydrogen production with various cell densities in the culture resulted in highest production rate (132${\mu}$l/hr/mg dry cells) up to 0.64mg/ml dry cells. However, the amount of total hydrogen production was saturated with cell density of 2.1mg/ml dry cells. In addition to these, the optimum inner thickness pervious to light of the culture vessel for hydrogen production which was measured under sunlight was 5 cm.

• Journal of Microbiology and Biotechnology
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• v.17 no.1
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• pp.138-145
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• 2007

Anabaena sensory rhodopsin is a seven transmembrane protein that uses all-trans/13-cis retinal as a chromophore. About 22 residues in the retinal-binding pocket of microbial rhodopsins are conserved and important to control the quality of absorbing light and the function of ion transport or sensory transduction. The absorption maximum is 550 nm in the presence of all-trans retinal at dark. Here, we mutated Pro206 to Glu or Asp, of which the residue is conserved as Asp among all other microbial rhodopsins, and the absorption maximum and pKa of the proton acceptor group were measured by absorption spectroscopy at various pHs. Anabaena rhodopsin was expressed best in Escherichia coli in the absence of extra leader sequence when exogenous all-trans retinal was added. The wild-type Anabaena rhodopsin showed small absorption maximum changes between pH4 and 11. In addition, Pro206Asp showed 46 nm blue-shift at pH7.0. Pro206Glu or Asp may change the contribution to the electron distribution of the retinal that is involved in the major role of color tuning for this pigment. The critical residue Ser86 (Asp 96 position in bacteriorhodopsin: proton donor) for the pumping activity was replaced with Asp, but it did not change the proton pumping activity of Anabaena rhodopsin.

• Journal of Nuclear Fuel Cycle and Waste Technology(JNFCWT)
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• v.4 no.2
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• pp.153-159
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• 2006

It is a serious task to the decommissioning of the uranium conversion plant that the demolition of the lagoon sludge. The main component of the sludge is ammonium nitrate and that is the very explosive material. Therefore, the bio-denitrification is a attractive process to remove the nitrate. In this work, some process variables was tested such as incubation temperature, nitrate concentration, electron donor, C/N ratio, seeding ratio, and pH with an anaerobic bacteria as Pseudomonas halodenitrificans. The results would be used as basic data to the continuous bio-denitrification process.