• Journal of the Korean Electrochemical Society
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• v.16 no.3
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• pp.177-183
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• 2013

As the development of available binder in the harsh conditions is needed, we propose the proper binder for high-voltage lithium-ion secondary batteries based on the quantum chemistry modeling. The optimized structures, HOMO (Highest Occupied Molecular Orbital) energies and ionization potentials of 4 binders, which were considered from monomer to tetramer, were investigated by the semi-empirical and DFT (Density Functional Theory) calculations. The results show that the ionization potential values by calculation tend to be close to the oxidation potentials from the measurement of linear sweep voltametry (LSV). The order of oxidative resistance from high value to low value is following: poly(hexafluropropylene), poly(vinylidene fluoride), poly(methyl acrylate) and poly(acryl amide). Also these results correspond with the experimental values. Thus, we find the reason why HOMO (Highest Occupied Molecular Orbital) energy of PHFP has the highest value than other binders by analysis of HOMO orbital structures.

• Analytical Science and Technology
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• v.20 no.1
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• pp.61-69
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• 2007

The geometrical parameters, total and relative energies, vibrational frequencies, the HOMO-LUMO energy gap, and reorganization energies for the neutral molecule, anion, and cation of $C_{16}H_{16}O_3$ have been determined using density functional method (DFT). The highest level of theory employed in this study is $B3LYP/6-311G^{**}$. Harmonic vibrational frequencies were determined at the $B3LYP/6-311G^{**}$ level of theory. All positive vibrational frequencies were obtained to confirm minimum structures. The HOMO-LUMO energy gap and reorganization energies were calculated to predict the charge transport property of liquid-crystal.

• Journal of dental hygiene science
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• v.1 no.1
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• pp.28-38
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• 2001

The aim of this study was to analyze the dental caries of chilren's deciduous teeth in relation to their mothers' socioeconomic factors and their oral health beliefs to increase the effect on children's oral health. One hundred seventy four children and their mothers were selected for the study. The children were 5 and 6 years old in children house in Kun-san, Korea. Research was conducted by oral examination, their mothers' socioeconomic factors and dental health belief model. The finding of analysis can be summaried as follows; In regard to the caries in deciduous teeth status, the five-year-old boy children's dft index was 3.39 and that of the girls of the same age was 2.76. The dft index of the boys of six was 3.86 and that of the girls of the same age was 3.27. The five-year-old boy children had the highest df rate(81.8%), and their dt rate was more than their ft rate. But for the six-year-old girl children, ft rate was higher than dt rate. For the five years old, the boy children's ft rate was significantly higher than that of the girls(p<0.05). Concerning the caries in deciduous teeth states by socioeconomic factors, their oral health status was significantly different according to mother employment and householder age. The df rate of the preschoolers with working mothers(84.7%) was significantly higher than that of those with nonworking mothers(66.7%)(p<0.05). The dft index of the group whose households were over forty was highest with 4.07, followed by the children of the households aged 35 to 39 with 3.83, those of the households aged 25 to 29 with 3.33, and those of the households aged 30 to 34 with 2.15. The difference between the groups was significant(p<0.05). As to the difference of maternal dental health beliefs by maternal socioeconomic factors, households educational background and whether to live with parents or parents-in-law under the same roof made a significant difference to maternal oral health beliefs. The mothers whose households were college graduates or better-educated were stronger in oral health susceptibility and seriousness(p<0.01, p<0.05). The salience was recognized more by those who lived with parents or parents-in-law than by the others who didn't(p<0.05). The dft index of the preschoolers was related to maternal dental health beliefs. That was lower when their mothers perceived dental health benefit better.

• Journal of dental hygiene science
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• v.16 no.1
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• pp.26-36
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• 2016

The purpose of this study was to examine how oral health literacy of mothers affect the oral health status of their preschool children. The subjects were 233 mothers and their preschool children who are between 5 and 6 years old. They were selected according to the convenience sampling method. The individual self-administered questionnaire was used for the mother's survey while the children were interviewed using structured questionnaire to examine their oral health status and behavior. According to study results, the number of decayed primary teeth and the number of decayed and filled primary teeth had a statistically significant negative correlation with the oral health literacy of the mother, the children's oral health knowledge, attitude and behavior (COHKAB), and the mother's oral health management behavior. Hierarchical multiple regression analysis was performed after including general characteristics variables, the COHKAB and the mother's oral health management behavior. Meanwhile, mother's oral health literacy had a statistically influence on children's oral health status. The higher the mother's oral health literacy level, the lower the number of decayed and filled primary teeth were. The findings suggest that efforts to improve the oral health status of preschool children should consider mother's oral health literacy as an important factor. Therefore, the effective intervention and education programs are necessary to enhance mother's oral health literacy.

• Bulletin of the Korean Chemical Society
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• v.31 no.5
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• pp.1339-1342
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• 2010

$^{31}P$ NMR and ESI-MS studies of $Cu^{2+}$ binding to Fenitrothion (FN) were performed by experimentally and theoretically. The calculated $^{31}P$ NMR chemical shifts for FN-$Cu^{2+}$ complexes are in good agreement with experimental chemical shifts in order, and the results present an important information for organophosphorus pesticide metal complexes. ESI-MS and low energy CID MS/MS experiments of FN-$Cu^{2+}$ complexes combined with accurate mass measurements give insight into the metal localization and allow unambiguous identification of fragments and hydrolysis products.

• Bulletin of the Korean Chemical Society
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• v.33 no.8
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• pp.2711-2718
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• 2012

The alkylation of the ambident enolates of a methyl glycinate Schiff base with ethyl chloride was studied at B3LYP and MP2 levels with $6-31+G^*$ basis set. The free (E)-enolates and (Z)-enolate are similar in energy and geometry. The transition states for the alkylation of the free (E)/(Z)-enolate with ethyl chloride have similar energy barriers of ~13 kcal/mol. However, with a lithium ion, the (E)-enolate behaves as an ambident enolate and makes a cyclic lithium-complex in bidentate pattern which is more stable by 11-23 kcal/mol than the (Z)-enolate-lithium complexes. And the TS for the alkylation of (E)-enolate-lithium complex coordinated with one methyl ether is lower in energy than those from (Z)-enolate-lithium complexes by 4.3-7.3 kcal/mol. Further solvation model (SCRF-CPCM) and reaction coordinate (IRC) were studied. This theoretical study suggests that the alkylation of ambident enolates proceeds with stable cyclic bidentate complexes in the presence of metal ion and solvent.

• 한국전기화학회:학술대회논문집
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• 2005.07a
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• pp.329-334
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• 2005

In order to find out rational design and synthetic strategies toward efficient hydrogen storage materials, we performed quantum mechanical calculations on a series of the Metal-Organic Frameworks (MOFs) containing functionalized organic linkers. Based on the shape of frontier orbitals and the electrostatic potential map of various MOFs from density functional theory calculations, it was found that the delocalization of electron and asymmetric polarization of the organic linker play an important role in the hydrogen storage capacity of Metal-Organic Frameworks. The prediction of the modeling study could be supported by the hydrogen adsorption experiments using MOF-5 and amine substituted MOF-5, which showed more enhanced hydrogen storage capacity of amine substituted MOF-5 compared with that of MOF-5.

• Transactions of the Korean hydrogen and new energy society
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• v.25 no.3
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• pp.234-239
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• 2014

To study catalytic activity and hydrogen embrittlement of Pd, Pt, Ni, and Cr in fuel cell electrode, we used density-functional theory. The calculation tools based electron density give much shorter calculation time and cheap costs. Maximum of bond overlap populations of each metal are 0.6539eV for Pd-H, 0.6711eV for Pt-H, 0.6323eV for Ni-H, 0.6152eV for Cr-H. Electron density of Cr has strongest in related metals, which shows strong localization of electron, implying anti hydrogen embrittlement behaviors.

• The Journal of the Korean dental association
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• v.22 no.11 s.186
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• pp.979-989
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• 1984

The purpose of this study was to obtain the basic data for oral health program planning of the totally blind persons. The author had surveyed oral health status and dental needs of 268 totally blind persons aged from 7 years old to 29 in Seoul, Korea, Thereafter, the toothbrushing frequency, df rate, dft index, DMF rate, DMFT index, restorative treatment requirement, bridge status, periodontal status, and periodontal requirement were calculated and discussed. The obtained results were as follows: 1. The average toothbrushing frequency was 2.53 times a day, and the average toothbrushing frquency after eating was 2.12 times a day. 2. DMF rate was 53.73%, and DMFT index was 2.12. 3. the average number of teeth required restorative treatment due to dental caries was 1.95. 4. Oral hygiene instruction was required in 15.30%, oral porphylaxis and oral hygiene instruction in 58.58%, periodontal therapy in 10.14%. %. Incremental dental care system was recommended to improve dental health status of the totally blind persons.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.02a
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• pp.61-61
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• 2011

Using ab initio calculations, we study the MgO(001) and Fe/MgO(001) surface phases and the effects of interface structure on the Fe/MgO magnetic anisotropy. The surface phase diagrams of MgO(001) and Fe/MgO(001) show that the most stable surface structures are either defect-free surface or the surfaces with oxygen vacancies in c($2{\times}1$) periodicity for the systems. By the formations of the oxygen vacancy rows on MgO(001) surface, the in-plane magnetic anisotropy energy of Fe overlayer is reduced while the perpendicular magnetic anisotropy energy is increased from 0.1 to 0.5 meV per Fe atom.