• Bulletin of the Korean Chemical Society
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• v.12 no.6
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• pp.699-705
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• 1991

Procedures to perform reliable relativistic self-consistent-field (RSCF) calculations are described. Using light atoms and molecules, it is demonstrated that the present method always yields correct nonrelativistic limit by employing a sufficiently large value for the speed of light in RSCF calculations. Many problems associated with analytic expansions of the Dirac equations can be computationally avoided by kinetically balancing the basis sets for large and small component spinors. Results of RSCF calculations for Ne, Kr, $H_2$, and LiH indicate very small relativistic effects for these systems as expected. Trends found is these molecules, however, may be useful in understanding relativistic effects for molecules with similar valence electronic structures and heavier atoms.

• Bulletin of the Korean Chemical Society
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• v.18 no.9
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• pp.981-985
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• 1997

13C, 15N, and 29Si NMR chemical shifts have been computed for selected X-substituted silatranes (X=Cl, F, H, CH3) using Gauge-Including Atomic Orbitals (GIAO) at the Hartree-Fock level of theory. The isotropic 13C chemical shifts are largely insensitive to substituent-induced structural changes. In this study, the isotropic 13C chemical shifts between 1-methyl- and 1-hydrogensilatranes by GIAO-SCF calculation at the HF/6-31G level are very similar. But the results of 1-chloro- and 1-fluorosilatranes are about 4 ppm different from the experimental values. In contrast, the isotropic 15N and 29Si chemical shifts and the chemical shielding tensors are quite sensitive to substituent-induced structural changes. These trends are consistent with those of the experiment. The isotropic 15N chemical shift demonstrates a very clear correlation with Si-N distance. But in case of 29Si the correlations are not as clean as for the 15N chemical shift; the calculated variation in the 29Si chemical shift is much larger.

• Bulletin of the Korean Chemical Society
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• v.18 no.4
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• pp.424-427
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• 1997

To study the NMR chemical shift arising from the 5f-electron orbital angular momentum and the 5f-electron spin dipolar-nuclear spin angular momentum interactions, the evaluation of the hyperfine integrals has been extended to any pairs of SCF type 5f orbitals adopting a general method which is applicable to a general vector R, pointing in any direction in space. From the electronic wavefunctions for 5f orbitals expressed in common coordinate system, the radial part of the hyperfine interaction integrals are derived by translating the exponential part, r2 exp(-2βr), in terms of R, rN and the modified Bessel functions. The radial integals for 5f orbitals are tabulated in analytical forms. When two of the hyperfine integrals along the (100), (010), (001), (110), and (111) axes are calculated using the derived radial integrals, the calculated values for the 5f system change sign for R-values larger than R　0.35 nm. But the calculated values for the 4f systems change sign for R-values larger than R　0.20 nm.

• Proceedings of the PSK Conference
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• 2005.11a
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• pp.231-232
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• 2005

Bacteria of Shigella spp. are responsible for shigellosis in humans, a disease characterized by destruction of the colonic epithelium that is induced by the inflammatory response elicited by invasive bacteria. They use a type III secretion system injecting effector proteins into host cells to induce their entry into epithelial cells and triggers apoptosis in macrophages. We present evidence that the effector OspG is a protein kinase that binds various ubiquitinylated ubiquitin-conjugating enzymes (E2s) and blocks degradation of phospho-$I{\kappa}B{\alpha}$ induced upon entry of bacteria into epithelial cells. Transfection experiments confirmed that OspG interferes with the $NF-{\kappa}B$ activation patway by preventing phospho-$I{\kappa}B{\alpha}$ degradation, suggesting that OspG inactivates a component of the $SCF^{{\beta}-TrCP}$ ubiquitin ligase complex (E3) involved in phospho-$I{\kappa}B{\alpha}$ ubiquitination. Upon infection of ileal loops in rabbits, the ospG mutant induced a stronger inflammatory response compared with the wild-type strain, indicating that OspG down-regulates the host innate response induced by invasive bacteria.

• Progress in Superconductivity and Cryogenics
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• v.23 no.4
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• pp.39-43
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• 2021

This study deals with the ferromagnetic shims design based on the spherical harmonic coefficient reduction method. The design method using the sequential search method is an intuitive method and has the advantage of quickly reaching the optimal result. The study was conducted for a 400 MHz all-REBCO magnet, which had difficulty in shimming due to the problem of SCF (screening current induced field). The initial field homogeneity of the magnet was measured to be 233.76 ppm at 20 mm DSV (Diameter Spherical Volume). In order to improve the field homogeneity of the magnet, the ferromagnetic shim with a thickness of 1 mil to 11 mil was constructed by a design method in which sequential search algorithm was applied. As a result, the field homogeneity of the magnet could be significantly improved to 0.24 ppm at 20 mm DSV and 0.05 ppm at 10 mm DSV.

• Bulletin of the Korean Chemical Society
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• v.6 no.4
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• pp.191-196
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• 1985

The MNDO was found to be the most reliable semi-empirical SCF-MO method for the studies of $S_N2$ reactions involving anion and neutral molecule. The results of our MNDO calculations on the $S_N2$ reactions of $CH_3X$ + $Y^-$ → $CH_3Y$ + X- where X = H, F, Cl, CN, $CH_3$, and Y = F, $CH_3$ showed that the order of the leaving group ability is the reverse of the order of proton affinities. It was also found that there is no symbiosis involved in the SN2 transition state and the departure of the leaving group is relatively late in contrast to the early bond formation of the nucleophile. The Marcus equation was found to apply to the MNDO barriers and energy changes.

• Bulletin of the Korean Chemical Society
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• v.10 no.3
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• pp.227-230
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• 1989

The lowest excited state of styrylquinoxaline (StQx) has been studied by the SCF-MO-CI P-P-P and MM2 method. Results suggest that the lowest excited state is of a ${\pi},{\pi}^{\ast}(S_1$) nature with the n,${\pi}^{\ast}(S_2)$ state lying slightly above it. On the basis of these calculations the observed electronic spectra are discussed. The calculated absorption spectra are qualitatively similar to experimental ones with their characteristic visible bands. MM2 force field calculation suggested that the postulated conformers are different from each other in energy and planarity and are seperated by a barrier of about 4 Kcal/mole.

• Advances in Computational Design
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• v.8 no.3
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• pp.191-217
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• 2023

The objective of this study was to evaluate the foundation structure of a 3.6-MW wind turbine generator (WTG) installed offshore in Western Korea. The ultimate limit state (ULS) and fatigue limit state (FLS) of the multi-pile steel foundation (MSF) installed at the Saemangeum offshore wind farm were structurally investigated using the finite element (FE) software, ANSYS Workbench 19.0. According to the ULS analysis, no plastic deformation was found in any of the components constituting the substructure. At the same time, the maximal stress value reached the calculation limit of 335 MPa. According to the FLS results, the stress concentration factor (SCF) ranged from 1.00 to 1.88 in all components. The results of this study can be applied to determine the optimal design for MSFs.

• Korean Journal of Soil Science and Fertilizer
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• v.32 no.2
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• pp.155-163
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• 1999

Nutrient balance during rice cultivation in the paddy of a local area under the environmental protection for drinking water supply was investigated. To compare nutrient balance in the paddy soil applied with different types of fertilization, 7 treatments were selected as followings : Recommended level of chemical fertilizers(R), Conventional fertilization(CF), Fresh cow manure(FCM), Cow manure compost(CMC), Straw compost+reduced chemical fertilizer(SCF), Fresh straw+recommended level of fertilizers(FSC), and no fertilization as control(C). Here, FCM, CMC and SCF were applied at the same level of total nitrogen as recommended in R. Rice yield was the highest in the recommendation(R) and fresh cow manure (FCM) treatments with $6,730kg\;ha^{-1}$(index 100), and followed by SCF (index 98), FSC (index 98), CMC(index 94), and CF(index 94). But statistically significant difference was not recognized among treatments except the control. Nitrogen infiltration loss was high in the simple chemical fertilizer treatments with $63kg\;ha^{-1}$ in CF and $58kg\;ha^{-1}$ in R during rice cultivation, respectively. Nitrogen infiltration loss was decreased below half level of chemical fertilizer treatments with cow manure treatments ($23kg\;ha^{-1}$ in FCM and $27kg\;ha^{-1}$ in CMC) and with reducing chemical fertilizer treatment by adding straw compost ($25kg\;ha^{-1}$). Phosphate was not leached during rice cultivation in paddy soil of a fluvial deposit type, in which oxidation horizon was developed broadly under around 15 cm depth of surface soil. Phosphate balance (A-B) was closed to 0 in all treatments except cow manure treatment (CMC), in which it was $+30kg\;ha^{-1}$ and show the possibility of over accumulation of phosphate by continuously replicated application of cow manure compost. Potassium balance was negative value in all but straw recycling treatment (FSC). It means that potassium was continuously supplied from soil minerals, uptaken by plants or eluted out of soil. In conclusion, by substituting inorganic fertilizer for organic fertilizer or reducing application rate of chemical fertilizer through mixing organic fertilizer, it would be possible to achieve the same rice yield as in the recommendation treatment and to decrease nutrient leaching below half level in rice paddy soil.

• Korean Journal of Environmental Agriculture
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• v.18 no.3
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• pp.196-203
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• 1999

To establish the best rice cultivating system in the aspects of environment-loving agriculture, the amounts and patterns of nitrogen leached in the paddy soil were investigated with 7 treatments; Recommendation(R), Farmer's usual practice(FUP), Straw compost+chemical fertilizers reduced(SCF), Fresh straw+recommendation(FSC), Fresh cow manure(FCM), Cow manure compost(CMC), and no fertilization as Control(C). And SCF, FCM and CMC were applied with same amounts of total nitrogen to R. The infiltrated water samples were collected in ceramic porous cups which were buried at 60cm depth from the top. Concentrations of nitrate-N in irrigated water were $1.3mg\;l^{-1}$ on rice transplanting season when nutrients began to elute from paddy soil, and $0.4mg\;l^{-1}$ after breaking off irrigation. But it was $4-6mg\;l^{-1}$ in rice growing period. The maximum concentration of nitrate-N in leachate was not more than $7mg\;l^{-1}$ during rice cultivation. The amounts of nitrogen leached in R, FUP, SCF, FSR, FCM, CMC and C were 59, 63, 25, 41, 24, 27, $17kg\;ha^{-1}y^{-1}$ respectively. Nitrogen leaching was decreased to about 30% by supplement of fresh rice straw(FSC) to R. Furthermore, it was possible to reduce to over 50% of nitrogen leaching by reducing chemical fertilizer application(CF), or by substituting of chemical fertilizers with fresh cow manure(FCM) or cow manure compost(CMC). In added organic fertilizer treatments, the amounts of infiltrated nitrogen were less $13-46kg\;ha^{-1}y^{-1}$ than that of input by irrigation. This experiment showed that nutrients leaching was minimized by substitution of chemical fertilizers with organic fertilizer or by application of straw with chemical fertilizers in rice paddy soil and rice cultivation with suitable fertilizer management can work as a purifier rather than contaminator of water.