• Bulletin of the Korean Chemical Society
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• v.30 no.7
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• pp.1573-1578
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• 2009

A computational study of the reactions between Zn-containing species, the products of the thermal decomposition of diethylzinc (DEZn) and water was investigated. The Zn-containing species – $C_2H_5)_2,\;HZnC_2H_5,\;and\;(ZnC_2H_5)_2$ – were assumed to react with water during ZnO metal organic chemical vapor deposition (MOCVD). Density functional theory (DFT) calculations at the level of B3LYP/6-311G(d) were employed for the geometry optimization and thermodynamic property evaluation. As a result dihydroxozinc, $Zn(OH)_2$, was the most probable reaction product common for all three Zn-containing species. A further clustering of $Zn(OH)_2$ was investigated to understand the initial stage of ZnO film deposition. In experiments, the reactions of DEZn and water were examined by in-situ Raman scattering in a specially designed MOCVD reactor. Although direct evidence of $Zn(OH)_2$ was not observed, some relevant reaction intermediates were successfully detected to support the validity of the gas phase reaction pathways proposed in the computational study.

• Corrosion Science and Technology
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• v.9 no.6
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• pp.325-330
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• 2010

Many surface protection methods have been developed to apply for constructional steels used under severe corrosive environment. Thermal spray coating has been known to be an attractive technique due to its relatively high coating speed. Furthermore high corrosion resistance of coated film with thermal spray is required to expand its application. Four types of coated films(DFT:300 um) such as pure zinc, pure aluminum and two Al-Zn alloy (Al:Zn=85:15 and Al:Zn=95:5) onto the carbon steel (SS401) were prepared with arc spray, and the corrosion behavior of their samples were evaluated by electrochemical method in this study. Pure aluminum sample showed high corrosion resistance behavior exposed to sea water solution and pure zinc and alloy (Al:Zn=95:5) samples followed pure aluminum sample. The other alloy(Al:Zn=85:15) so called galvalume coated onto the carbon steel ranks the 4th corrosion resistance in this study. The results of porosity ratio of those samples by observation are well matched with the electrochemical data.

• Korean Chemical Engineering Research
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• v.56 no.6
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• pp.909-913
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• 2018

A hydrocarbon trap (HT) plays an important role of controlling vehicle emissions in the so-called cold emission period by holding hydrocarbons until three way catalysts (TWCs) are thermally activated. In this study, we have investigated the adsorption characteristics of cation (H, La, K, and Ag)-exchanged ZSM-5 zeolites for hydrocarbons (propylene, n-butane, and toluene) by DFT (density functional theory)-based computational chemistry. Cation exchange is to improve the hydrothermal stability of zeolites and their adsorption capacity, thereby rendering cation-exchanged zeolites promising materials for HT. The idea of cluster approximation makes the calculation of adsorption energies superbly efficient in computation. The results showed that Ag-exchanged ZSM-5 would be the best for the adsorption of all three adsorbates, without often encountered Ag oxidation in experiments. Besides, the hydrothermal stability of La-exchanged ZSM-5 was confirmed from the change of geometrical parameters by cation exchange, and it showed good adsorption capacity for propylene and toluene. Hydrogen-exchanged ZSM-5 was also good for hydrogen adsorption, but had poor hydrothermal stability.

• Journal of the Korean Chemical Society
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• v.63 no.3
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• pp.160-165
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• 2019

A series of reactions between an amino alcoholic ligand, cis-2-((2-((2-hydroxyethyl)amino)ethyl)amino)cyclohexan-1-ol (HEAC), with the mixtures of group 12 metals including, $HgCl_2/CdCl_2$, $HgCl_2/CdI_2$, $ZnCl_2/CdCl_2$ and $ZnCl_2/CdCl_2/HgCl_2$ was experimentally and theoretically studied to determine the most stable product of these reactions. Furthermore, the Cambridge Structural Database (CSD) studies were done to evaluate the theoretical results. The products were characterized by elemental analysis, FT-IR, Raman, $^1H$ NMR spectroscopy and single-crystal X-ray diffraction. Based on these investigations a binuclear structure of cadmium, [$Cd_2(HEAC)_2({\mu}-Cl)_2Cl_2$] (1), is the most stable product that was formed in all studied reactions between HEAC and metals mixtures. In this structure, the cadmium atom has a $CdN_2O({\mu}-Cl)_2Cl$ environment and distorted octahedral geometry.

• Journal of Integrative Natural Science
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• v.15 no.4
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• pp.179-186
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• 2022

The c-Jun N-terminal kinase (JNK3) play major role in neurodegenerative diseases like Alzheimer's disease, Parkinson's disease, cerebral ischemia and other Central Nervous System disorders. Since JNK3 is primarily stated in the brain and stimulated by stress-stimuli, this situation is conceivable that inhibiting JNK3 could be a possible treatment for the mechanisms underlying neurodegenerative diseases. In this study drugs from Zinc15 database were screened to identify the JNK3 inhibitors by Molecular docking and Density functional theory approach. Molecular docking was done by Autodock vina and the ligands were selected based on the binding affinity. Our results identified top ten novel ligands as potential inhibitors against JNK3. Molecular docking revealed that Venetoclax, Fosaprepitant and Avapritinib exhibited better binding affinity and interacting with proposed binding site residues of JNK3. Density functional theory was used to compute the values for energy gap, lowest unoccupied molecular orbital (LUMO), and highest occupied molecular orbital (HOMO). The results of Density functional theory study showed that Venetoclax, Fosaprepitant and Avapritinib serves as a lead compound for the development of JNK3 small molecule inhibitors.

• Journal of the Korean Chemical Society
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• v.53 no.1
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• pp.7-16
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• 2009

The global minimum structures of the benzene-water, Bz-$H_2O$ and benzene-water cation complex, [Bz-$H_2O]^+$ have been investigated using ab initio and density functional theory(DFT) with very large basis sets. The highest levels of theory employed in this study are B3LYP/cc-pVQZ for geometry optimization and MP2/aug-cc-pVTZ//B3LYP/aug-cc-pVTZ for binding energy. The harmonic vibrational frequencies and IR intensities are also determined at the various levels of theory to confirm whether the structure of water complex is affected by the presence of benzene. The binding energies of Bz-$H_2O$ (N-1) structure are predicted to be 3.92 kcal/mol ($D_e$) and 3.11 kcal/mol ($D_0$) after the zero-point vibrational energy correction at the MP2/cc-pVQZ//B3LYP/cc-pVQZ level of theory. The binding energies of [Bz-$H_2O]^+$ (C-1) structure are predicted to be 9.06 kcal/mol for $D_e$ and 7.82 kcal/mol for $D_0$ at the same level of theory.

• Journal of the Korean earth science society
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• v.28 no.1
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• pp.87-104
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• 2007

As part of the SPVS (Short-Period Variability Survey) which is a wide-field $(90'{\times}60')$ photometric monitering program at Bohyunsan Optical Astronomy (BOAO), we performed V band time-series CCD photometric observations ofthe young open cluster NGC 129 for 11 nights between October 12, 2004 and November 3, 2005 using the 155mm refractor equipped with $3K{\times}2K$ CCD camera. From the observation we obtained 2400 V band CCD frames and color-magnitude diagram of the cluster. To transform instrumental magnitude to standard magnitude, we applied ensemble normalization technique to all observed time-series data. After the photometric reduction process, we examined variations of 9537 stars. As a result, sixty six of the new variable stars were discovered. To determine the periods of the sevariables, we used DFT(Discrete Fourier Transform) and phase-matching technique. According to light curve shape, period, amplitude and the position on a C-M diagram, we classified these variables as 9 SPB type, 9 ${\delta}$ Scuti type, 29 eclipsing, 17 long term variables. However, two of them were not classified. From this study, we learned that small telescopes could be a very useful tool to observe variable stars in the open cluster in survey program.

• Journal of the Korean earth science society
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• v.27 no.6
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• pp.670-676
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• 2006

We present a B and V band time-series CCD photometry of ${\delta}$ Scuti type variable star HR 2707. The observation was carried out for 45 nights between November 13, 2001 and February 20, 2002 with a 40 cm telescope equipped with a 1K CCD camera at the Korea National University of Education Optical Astronomy Observatory. Through the time-series CCD photometry we obtained 3011 V band and 6562 B band CCD frames. In some of these data, the V band data obtained for seven nights in January of 2002, had been used as a part of a multi-site campaign by Lopez de Coca et al. (2003). To detect pulsational frequencies, we used Discrete Fourier Transformation (DFT) and linear least square method. We have detected eight resonable pulsational frequencies and compare to previous studies we determine $f_1,\;f_2,\;f_3,\;f_4,\;f_5$ of Lopez do Coca et al. (2003) and $f_4$ for derived from this study are real pulsational frequencies of HR 2707.

• Journal of the Korean Chemical Society
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• v.62 no.5
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• pp.358-363
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• 2018

The purpose of this study is to show the possibility of using Cu catalyst in removal of $NO_x$ from automobile exhaust which is regarded as the primary source of fine dust PM2.5. The energy and the bond lengths of the three possible structures of Cu-NO complex, which is formed by binding NO molecule to Cu, and the changes in IR and Raman spectra are calculated using MPW1PW91 method on the level of 6-311(+)G(d,p) of basis sets with Gaussian 09 program. As a result, the enthalpy of formation of the Cu-NO complexes are obtained as ${\Delta}H=104.89$, 91.98, -127.48 kJ/mol for the linear, bent, and bridging forms of them, respectively. And the bond lengths between N and O in NO complexes, which becomes longer than NO molecule, indicates that O is easily reduced from Cu-NO. In addition, the Cu-NO complexes using Cu catalyst can be easily measured by infrared or Raman spectroscopy because in the IR and Raman spectra of the NO and Cu-NO complexes the positon and the intensity of bands are definitely different in each vibration mode.

• Journal of the Korean Chemical Society
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• v.66 no.3
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• pp.185-193
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• 2022

The theoretical investigation has been performed to predict thermodynamic stability, density, detonation velocity, and detonation pressure of energetic salts produced by pairing of nitrogen-rich anions (tetrazine, oxadiazole etc.) and cations (NH₃OH⁺, NH₂NH₃⁺, CH₉N₆⁺, C₂H₆N₅⁺). All possible geometries and the binding energy for the trigger bond of energetic salts have been optimized at the B3LYP/cc-pVDZ level of theory. The detonation velocity and detonation pressure have been calculated using Kamlet-Jacobs equation, while enthalpy has been predicted at the G2MP2 level of theory. The predicted results reveal that the energetic salts including small sized NH₃OH⁺(1) and NH₂NH₃⁺(2) cations increase detonation property. And also the energetic salts including more amino group (-NH₂) such as CH₉N₆⁺(3) cation increase thermodynamic stability. These results provide basic information for the development the high energy density materials (HEDMs).