• Bulletin of the Korean Chemical Society
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• v.19 no.10
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• pp.1073-1079
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• 1998

The potential energy surface (PES) of the non-identical SN2 reactions, F- + CH3Cl → FCH3 + Cl and (H2O)F + CH3Cl → FCH3 + Cl-(H2O), were investigated with ab initio MO calculations. The ab initio minimum energy reaction path (MERP) of the F- + CH3Cl → FCH3 + Cl- was obtained and it was expressed with an intermediate variable t. The ab initio PES was obtained near around t. Analytical potential energy function (PEF) was determined as a function of the t in order to reproduce the ab initio PES. Based on Morse-type potential energy function, a Varying Repulsive Cores Model (VRCM) was proposed for the description of the bond forming and the bond breaking which occur simultaneously during the SN2 reaction. The MERP calculated with the PEF is well agreed with the ab initio MERP and PEF could reproduce the ab initio PES well. The potential parameters for the interactions between the gas phase molecules in the reactions and water were also obtained. ST2 type model was used for the water.

• Bulletin of the Korean Chemical Society
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• v.17 no.2
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• pp.201-205
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• 1996

The crystal and molecular structure of thiourea dioxide, (NH2)2CSO2, was determined by x-ray single crystal diffraction techniques. Lattice constants are a=10.669(2), b=10.119(2), and c=3.9151(5) Å with the space group Pnma and Z=4. The thiourea portion of the molecule has a planar conformation. When the two oxygen atoms are included, the sulfur atom is at the apex of a trigonal pyramid formed with the two oxygen atoms and the carbon atom as the base. The crystal structure is stabilized by strong intermolecular hydrogen bonds. Ab initio calculations were performed to investigate the bonding features and reactivity of thiourea dioxide. The calculated bond order of S-C is only 0.481. The hydrogen bond energy was computed to be 22.3 kcal/mol for dimer. MEP analysis reveals that the sites on nucleophilic reactions are S and C atoms.

• Bulletin of the Korean Chemical Society
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• v.3 no.4
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• pp.153-157
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• 1982

$C_4$-Photocycloaddition of 8-methoxypsoralen (8-MOP) and 5,7-dimethoxycoumarin (DMC) to maleimide was studied in order to elucidate the mechanism of the photobiological activities of these molecules. The photoreaction was carried out in chloroform solution and frozen aqueous solution state. The major product was isolated and characterized by spectroscopic methods. The photoadduct between 8-MOP and maleimide was shown to be an 1:1 $C_4$-cycloadduct through the photocycloaddition of 4',5'-furyl double bond of 8-MOP to maleimide. The stereochemistry of cyclobutane ring of this photoadduct is consistent with the anti configuration. The photoadduct between DMC and maleimide was shown to be an 1:1 $C_4$-cycloadduct through the photocycloaddition of 3,4-pyrone double bond of DMC to maleimide.

• International Journal of Advanced Culture Technology
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• v.11 no.2
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• pp.323-329
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• 2023

In this study, Proline pentamer model was used to investigate change in the dihedral angle, intramolecular hydrogen bonding and formation energies during structural optimization. L-Proline (LP, as an imino acid residue) pentamers having four conformation types [β: φ/ψ=t−/t+, α: φ/ψ=g−/g−, PP_II: φ/ψ=g−/t+ and Plike: φ/ψ= g−/g+] were carried out by QCC [B3LYP/6-31G(d,p)]. The optimized structure and formation energy were examined for designated structure. In LP, P-like and PP_II types did not change by optimization, and β types were transformed into PP_II having no H-bond independently of the designated ψ values. PP_II was more stable than P-like by about 2.2 kcal/mol/mu. The hydrogen bond distances of d2(4-6) type H-bonds were 1.94 - 2.00Å. In order to understand the processes of the transformations, the changes of φ/ψ, distances of NH-OC (d_NH/CO) and formation energies (ΔE, kcal/mol/mu) were examined.

• Proceedings of the Korean Institute of Building Construction Conference
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• 2020.11a
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• pp.75-76
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• 2020

In this study, in order to check whether the adhesion strength can be secured when installing concrete by mixing super-retarding agents, the splitting tensile strength of the joints of each mold was measured and then analyzed. The results of the experiment showed that the bonding performance of the joint is adversely affected if the installation delay is delayed for more than 24 hours, and that the attachment performance can be secured if the installation is delayed within about 24 hours.

• The Korean Journal of Applied Statistics
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• v.31 no.3
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• pp.367-382
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• 2018

Prediction models for a corporate bond rating in existing studies have been developed using various models such as linear regression, ordered logit, and random forest. Financial characteristics help build prediction models that are expected to be contained in the assigning model of the bond rating agencies. However, the ranges of bond ratings in existing studies vary from 5 to 20 and the prediction models were developed with samples in which the target companies and the observation periods are different. Thus, a simple comparison of the prediction accuracies in each study cannot determine the best prediction model. In order to conduct a fair comparison, this study has collected corporate bond ratings and financial characteristics from 2013 to 2017 and applied prediction models to them. In addition, we applied the elastic-net penalty for the linear regression, the ordered logit, and the ordered probit. Our comparison shows that data-driven variable selection using the elastic-net improves prediction accuracy in each corresponding model, and that the random forest is the most appropriate model in terms of prediction accuracy, which obtains 69.6% accuracy of the exact rating prediction on average from the 5-fold cross validation.

• Journal of the Korea Academia-Industrial cooperation Society
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• v.18 no.12
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• pp.118-125
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• 2017

In this study, we examined the bond performance of FRP Hybrid Bars. FRP Hybrid Bars are developed by wrapping glass fibers on the outside of deformed steel rebars to solve the corrosion problem. The surface of the FRP Hybrid Bars was coated with resin and silica sand to enhance its adhesion bonding performance with concrete. Various parameters, such as the resin type, viscosity, and size of the silica sand, were selected in order to find the optimal surface condition of the FRP Hybrid Bars. For the bonding test, FRP Hybrid Bars were embedded in a concrete block with a size of 200 mm3 and the maximum load and slip were measured at the interface between the FRP Hybrid Bar and concrete through the pull-out test. From the experimental results, the maximum load and bond strength were calculated as a function of each experimental variable and the resin type, viscosity and size of the silica sand giving rise to the optimal bond performance were evaluated. The maximum bond strength of the specimen using epoxy resin and No. 5 silica sand was about 35% higher than that of the deformed rebar.

• The Journal of Korean Academy of Prosthodontics
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• v.35 no.4
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• pp.647-661
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• 1997

The resin modified glass ionomer cements(RMGICs) have been used for years since 1989. Recently it has been developed for luting of fixed restorations. To evaluate the bond strength and marginal leakage of RMGICs for luting usage, the 80 extracted human molars which had uniform area of exposed dentin were cemented with 3 types of RMGICs(Fuji Duet, Advance, Vitremer), a conventional Glass Ionomer Cement(GIC-Fuji I), and a resin cement (Panavia 21) to base metal alloy(Ni-Cr-Be). After thermocycling the specimens were immersed in basic fuschin dye for measuring marginal leakage. The shear bond strength was measured with Instron and the maximum dye penetration was measured to 0.1mm. The types of fractured patterns were determined with stereoscope(${\times}7.5$). The results are as follows. 1. The difference between 3 RMGICs and a conventional GIC in shear bond strength was not statistically significant. It seemed that RMGICs had lower shear bond strength than resin cement. (p<0.01) 2. The mean scores of marginal leakage had no significant difference between the resin cement and 3 RMGICs but it was much higher in conventional GIC than the RMGICs (p<0.05) 3. It was determined that the manufacturer and the methods of dentin pretreatment determined the pattern of fracture surfaces and the frequency of adhesive failure between teeth and 3 RMGICs standed as in following order - Vitremer, Advance, Fuji Duet. (p<0. 01) When the fracture pattern was analyzed, it could be said that the materials and the method of dentin pretreatment have much effect on bonding states. This means that the dentin bonding agents should be improved. But the limited products in this experiment can not evaluate the physical properties of the entire RMGICs. Therefore a further study which can evaluate various RMGICs should be in progress to develope better cements.

• The Journal of Korean Academy of Prosthodontics
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• v.54 no.3
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• pp.193-202
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• 2016

Purpose: This study was performed in order to assess the effect of the surface treatment methods and the use of bonding agent on the shear bond strength (SBS) between the aged CAD-CAM (computer aided design-computer aided manufacturing) hybrid materials and added composite resin. Materials and methods: LAVA Ultimate (LU) and VITA ENAMIC (VE) specimens were age treated by submerging in a $37^{\circ}C$ water bath filled with artificial saliva (Xerova solution) for 30 days. The surface was ground with #220 SiC paper then the specimens were divided into 9 groups according to the combination of the surface treatment (no treatment, grinding, air abrasion with aluminum oxide, HF acid) and bonding agents (no bonding, Adper Single Bond 2, Single Bond Universal). Each group had 10 specimens. Specimens were repaired (added) using composite resin (Filtek Z250), then all the specimens were stored for 7 days in room temperature distilled water. SBS was measured and the fractured surfaces were observed with a scanning electron microscope (SEM). One-way ANOVA and Scheffe test were used for statistical analysis (${\alpha}=.05$). Results: Mostly groups with bonding agent treatment showed higher SBS than groups without bonding agent. Among the groups without bonding agent the groups with aluminum oxide treatment showed higher SBS. However there was no significant difference between groups except two subgroups within LU group, which revealed a significant increase of SBS when Single Bond Universal was used on the ground LU specimen. Conclusion: The use of bonding agent when repairing an aged LAVA Ultimate restoration is recommended.

• Journal of the korean academy of Pediatric Dentistry
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• v.38 no.4
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• pp.348-354
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• 2011

Composite resin has been widely used for eroded enamel. But, as there have been many reports about the differences in physicochemical characteristics of eroded enamel compared with sound enamel, an additional effort was thought necessary to obtain the optimal bond strength. As a possible answer, we came to think about the application of infiltrant resin which is known to have an excellent penetration capacity into enamel. This study was performed for the purpose of comparing the bond strength of composite restoration with or without infiltrant resin under adhesives on the artificially eroded enamel. 60 extracted sound maxillary primary incisors were selected and divided into group 1, 2, 3 according to the number of artificial erosion cycling for 5 minute duration in 1% citric acid of pH 3.2 at $37^{\circ}C$. And the labial surfaces were divided into 3 areas; group A, only resin adhesive was used, group I, only infiltrant resin, group IA, infiltrant resin followed by resin adhesive. Afterwards, every specimen was restored with composite resin. Microtensile bond strength was measured and failure modes were observed. The obtained results were as follows: 1. In comparing the bond strength by the degree of enamel erosion, it was revealed the highest bond strength in group 1, followed by group 2 and 3, showing the lowest bond strength in most eroded group(p<0.05). 2. In comparing the bond strength by surface treatment methods, group IA and I showed higher value than group A(p<0.05), with unsignificant difference between group I and IA(p>0.05). 3. In observation of failure mode, it was shown higher frequency of cohesive failure in order of 1-2-3 and IA-I-A. Conclusively, it was shown decreasing tendency of bond strength as the enamel is more eroded, and infiltrant resin was thought helpful to replace or add to the resin adhesive for optimal bonding with eroded enamel.