• Bulletin of the Korean Chemical Society
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• v.34 no.2
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• pp.426-432
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• 2013

The mechanisms concerning C-Cl activation of $CCl_4$ by $CHBr^{{\cdot}-}$ and $CBr{_2}^{{\cdot}-}$ have been comparatively investigated in theory. Optimized geometries and frequencies of all stationary points on PES are obtained at the BhandHLYP/aug-cc-pVTZ level of theory, and then the energy profiles are refined at the QCISD(T) method with the aug-cc-pVTZ basis by using the BhandHLYP/aug-cc-pVTZ optimized geometries. Our calculated findings suggest that in the title reactions the major mechanisms consist of both Cl-abstraction and $S_N2$ substitution reactions. Also, a succeeding pathway described by electron transfer was revealed before the initial Cl-abstraction products separate. Those are consistent with relevant experimental results.

• Bulletin of the Korean Chemical Society
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• v.34 no.8
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• pp.2335-2339
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• 2013

Relative reactivity of various Al-substituted dialkylalans ($AlR_2(X)$) in reduction of acetone has been studied with density functional theory and MP2 method. Formation of the alan dimers and the alan-acetone adduct, and the transition state for the Meerwein-Ponndorf-Verley (MPV) type reduction of the adduct were calculated to figure out the energy profile. Formation of dimeric alans is highly exothermic. Both the relative free energies for acetone-alan adduct formation and the TS barriers for the MPV type reduction with respect to alan dimers and acetone were calculated and they show the same trend. Based on these energetic data, relative reactivity of alans is expected to be; $AlR_2(Cl)$ > $AlR_2(OTf)$ > $AlR_2(O_2CCF_3)$ > $AlR_2(F)$ > $AlR_2(OMs)$ > $AlR_2(OAc)$ > $AlR_2(OMe)$ > $AlR_2(NMe_2)$. The energy profile is relatively well correlated with the experimental order of the reactivity of Al-substituted dialkylalans. It is noted that the substituents of alans have initial effects on the relative free energies for the carbonyl-adduct formation. Therefore, an $AlR_2(X)$ which forms a more stable carbonyl-adduct is more reactive in carbonyl reduction.

• Journal of the Korean Ceramic Society
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• v.52 no.5
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• pp.331-337
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• 2015

$LaBO_3$ (B = Cr, Mn, Fe, Co, and Ni) perovskites, the most common perovskite-type mixed ionic-electronic conductors (MIECs), are promising candidates for intermediate-temperature solid oxide fuel cell (IT-SOFC) cathodes. The catalytic activity on MIEC-based cathodes is closely related to the bulk ionic conductivity. Doping B-site cations with other metals may be one way to enhance the ionic conductivity, which would also be sensitively influenced by the chemical composition of the dopants. Here, using density functional theory (DFT) calculations, we quantitatively assess the activation energies of bulk oxide ion diffusion in $LaBO_3$ perovskites with a wide range of combinations of B-site cations by calculating the oxygen vacancy formation and migration energies. Our results show that bulk oxide ion diffusion dominantly depends on oxygen vacancy formation energy rather than on the migration energy. As a result, we suggest that the late transition metal-based perovskites have relatively low oxygen vacancy formation energies, and thereby exhibit low activation energy barriers. Our results will provide useful insight into the design of new cathode materials with better performance.

• Journal of Korean society of Dental Hygiene
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• v.13 no.5
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• pp.881-888
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• 2013

Objectives : The purpose of the study is to investigate the risk factors of dental caries in early childhood. Methods : Subjects were 197 mothers having 5 year old children. They completed the questionnaire from June 1 to July 14, 2012. Results : At birth, the age of mother and the number of teeth experiencing dental caries showed high correlation(r=0.163, p<0.05). Early beginning(r=-0.441, p<0.05) and long period(r=0.441, p<0.05) of mix feeding were closely related to dental caries outbreak. Long period of supplementary food caused deciduous dental caries (r=0.643, p<0.001) and dental caries experience (r=0.723, p<0.001). Long period of breast feeding (r=0.261, p<0.001) also caused deciduous dental caries. Low BMI of mother was colsely related to high dental caries(r=-0.206, p<0.01). Deciduous dental caries accounted for 61.8% and the number of teeth experiencing dental caries was 68.5%. Conclusions : Appropriate breast feeding habit is the most important behavior of preventing deciduous dental caries in 5 year old children.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2005.07a
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• pp.172-173
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• 2005

The electronic state of ZnO doped with Y was calculated using the density functional theory. In this study, the program used for the calculation on theoretical structures of ZnO and doped ZnO was Vienna Ab-initio Simulation Package (VASP), which is a sort of pseudo potential method. The detail of electronic structure was obtained by the descrite variational $X\alpha$ (DV-$X\alpha$) method, which is a sort of molecular orbital full potential method. The optimized crystal structures obtained by calculations were compared to the measured structure. The density of state and energy levels of dopant elements was shown and discussed in association with optical properties.

• Proceedings of the Korean Vacuum Society Conference
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• 2013.08a
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• pp.150.2-150.2
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• 2013

We elucidate the mechanism of the self-assembled organic layer formation at the organic/metal interface of hexaaza-triphenylene-hexacarbonitrile (HATCN)/Au(111) by first-principles calculations and Lowtemperature scanning tunneling microscope (STM). In this work, we used HATCN to deposit organic material which is well known as an efficient OLED charge generation material. Low-temperature STM measurements revealed that self-assembled hexagonal porous structure is formed at terraces of Au(111). We also found that the hexagonal porous structure has chirality and forms only small (<1000 $nm^2$) phaseseparated chiral domains that can easily change their chiral phase in subsequence STM images at 80 K. To explain the mechanism of these observation, we calculated the molecular-molecular and molecule-surface interaction energies by using density functional theory method. We found that the change of their chiral phase resulted from the competition between the two energies. These results have not only verified our experimental observations, but also revealed the delicate balance between different interactions that caused the self-assembed structures at the surface.

• Coupled systems mechanics
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• v.3 no.4
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• pp.329-344
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• 2014

In this work, quantum molecular dynamics simulations (QMD) are preformed to study the hydrogen molecules in three types of carbon nanostructures, $C_{60}$ fullerene, (5,5) and (9,0) carbon nanotubes and graphene layers. Interactions between hydrogen and the nanostructures is of importance to understand hydrogen storage for the development of hydrogen economy. The QMD method overcomes the difficulties with empirical interatomic potentials to model the interaction among hydrogen and carbon atoms in the confined geometry. In QMD, the interatomic forces are calculated by solving the Schrodinger's equation with the density functional theory (DFT) formulation, and the positions of the atomic nucleus are calculated with the Newton's second law in accordance with the Born-Oppenheimer approximation. It is found that the number of hydrogen atoms that is less than 58 can be stored in the $C_{60}$ fullerene. With larger carbon fullerenes, more hydrogen may be stored. For hydrogen molecules passing though the fullerene, a particular orientation is required to obtain least energy barrier. For carbon nanotubes and graphene, adsorption may adhere hydrogen atoms to carbon atoms. In addition, hydrogen molecules can also be stored inside the nanotubes or between the adjacent layers in graphite, multi-layer graphene.

• Journal of Integrative Natural Science
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• v.15 no.4
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• pp.145-152
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• 2022

Colon rectal cancer is one of the frequently diagnosed cancers worldwide. In recent times the drug discovery for colon cancer is challenging because of their speedy metastasis and morality of these patients. C-jun N-terminal kinase signaling pathway controls the cell cycle survival and apoptosis. Evidence has shown that JNK1 promotes the tumor progression in various types of cancers like colon cancer, breast cancer and lung cancer. Recent study has shown that inhibiting, JNK1 pathway is identified as one of the important cascades in drug discovery. One of the recent approaches in the field of drug discovery is drug repurposing. In drug repurposing approach we have virtually screened ChEMBL dataset against JNK1 protein and their interactions have been studied through Molecular docking. Cross docking was performed with the top compounds to be more specific with JNK1 comparing the affinity with JNK2 and JNK3.The drugs which exhibited higher binding were subjected to Conceptual - Density functional theory. The results showed mainly Entrectinib and Exatecan showed better binding to the target.

• Journal of the Korean Chemical Society
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• v.67 no.5
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• pp.333-338
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• 2023

In this study, the H₂O reaction with SiO clusters was investigated using ab initio Monte Carlo simulations and density functional theory calculations. Three chemistry models, PBE1/DGDZVP (Model 1), PBE1/DGDZVP (Si atom), and aug-cc-pVDZ (O and H atoms), (Model 2) and PBE1/aug-cc-pVDZ (Model 3), were used. The average bond lengths, as well as the relative and reaction energies, were calculated using Models 1, 2, and 3. The average bond lengths of Si-O and O-H are 1.67-1.75 Å and 0.96-0.97 Å, respectively, using Models 1, 2, and 3. The most stable structures were formed by the H transfer from an H₂O molecule except for Si₃O₃-H₂O-1 cluster. The Si₃O₃ cluster with H₂O exhibited the lowest reaction energy. In addition, the Bader charge distributions of the Si_nO_n and (SiO)_n-H₂O clusters with n = 1-7 were calculated using Model 1. We determined that the reaction sites between H₂O and the SiO clusters possessed the highest fraction of electrons.

• International Journal of Highway Engineering
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• v.15 no.6
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• pp.79-91
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• 2013

PURPOSES : The methods of measuring the sound from the noise source are Pass-by method and NCPX (Noble Close Proximity) method. These measuring methods were used to determine the linkage of TAPL (Total Acoustic Pressure Level) and SPL (Sound Pressure Level) in terms of frequencies. METHODS : The frequency analysis methods are DFT (Discrete Fourier Transform) and FFT (Fast Fourier Transform), CPB (Constant Percentage Bandwidth). The CPB analysis was used in this study, based on the 1/3 octave band option configured for the frequency analysis. Furthermore, the regression analysis was used at the condition related to the sound attenuation effect. The MPE (Mean Percentage Error) and RMSE (Root Mean Squared Error) were utilized for calculating the error. RESULTS : From the results of the CPB frequency analysis, the predicted SPL along the frequency has 99.1% maximum precision with the measured SPL, resulting in roughly 1 dB(A) error. The TAPL results have precision by 99.37% with the measured TAPL. The predicted TAPL results at this study by using the SPL prediction model along the frequency have the maximum precision of 98.37% with the vehicle velocity. CONCLUSIONS : The Predicted SPL model along the frequency and the TAPL result by using the predicted SPL model have a high level of accuracy through this study. But the vehicle velocity-TAPL prediction model from the previous study by using the log regression analysis cannot be consistent with the TAPL result by using the predicted SPL model.