• Journal of the Korean Chemical Society
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• v.54 no.6
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• pp.671-679
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• 2010

The geometrical parameters and binding energies of the benzene ion-water complex [$C_6H_6^+-(H_2O)_n$(n=1-5)] have been investigated using ab initio (MP2) and density functional theory (DFT) with large basis sets. The harmonic vibrational frequencies and IR intensities are also determined to confirm that all the optimized geometries are true minima. Also zero-point vibrational energies have been considered to predict the binding energies. The predicted binding energy of 8.6 kcal/mol for $C_6H_6^+-(H_2O)$ at the MP2/aug-cc-pVTZ level of theory is in excellent agreement with recent experimental result of $8.5{\pm}1$ kcal/mol.

• Journal of the Korean Magnetics Society
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• v.10 no.3
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• pp.139-142
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• 2000

We present results based on FLAPW local spin density(LSD) calculations of double perovskite structure oxide L $a_2$MnFe $O_{6}$ . The total energy calculations with various spin structures show that this material has a stable ferromagnetic spin configuration. The ionic state of transition metals depend on the spin configuration $_Mn^{4+}$ and F $e^{2+}$ for ferromagnetic structure, M $n^{3+}$ and F $e^{3+}$ for ferrimagnetic structure). It is explained by super exchange interaction between transition metals. The calculated magnetic structure is well matched with recent experimental result.ult.t.

• Proceedings of the KSME Conference
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• 2007.05a
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• pp.521-526
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• 2007

Density functional calculations have been performed for the reactions of perfluoroalkylsilane and alkylsilane with silica surfaces. The (100) and (111) surfaces of ${\beta}-cristobalite$ are used as two possible models of the hydroxylated amorphous silica surface. This is the crystalline phase of silica with density and refractive index closest to those of amorphous silica. Moreover, two ${\beta}-cristobalite$ surfaces have the two types of silanol groups, namely the single silanols and the geminal silanols. We investigate the possible adsorption structure and formation energy of perfluoroalkylsilane and alkylsilane molecules with two type of silanol groups. The results will be compared with cluster and slab model.

• Journal of the Korean Chemical Society
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• v.54 no.4
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• pp.387-394
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• 2010

The theoretical calculations for $B_nH_n$, $B_nH_{n+1}$, $B_nH_{n+2}$ (n = 3-6) have been considered at the B3LYP level of theory with the 6-311G$^*$ basis set. The optimized geometries, harmonic vibrational frequencies, and binding energies are evaluated to elucidate the thermodynamic stability and spectroscopic properties. The harmonic vibrational frequencies for the molecules considered in this study show all real numbers implying true minima and the binding energies are corrected using zero-point vibrational energies (ZPVE). The binding energies and average energies due to increasing of BH monomer are predicted.

• Journal of the Korean Chemical Society
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• v.55 no.6
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• pp.905-911
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• 2011

The possible minimum structures of $C_{60}(CH_2)_nOH$ (n=0~2) and $C_{60}(OH)_2$have been optimized using density functional theory (DFT) with the 6-311G (d,f) basis set. The harmonic vibrational frequencies and IR intensities are also determined to confirm that all the optimized geometries are true minima. Also zero-point vibrational energies (ZPVE) have been considered to predict the binding energies. The predicted binding energy of $C_{60}CH_2OH$ is about 10 kcal/mol more stable than the binding energy of $C_{60}OH$.

• Korean Chemical Engineering Research
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• v.61 no.4
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• pp.604-610
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• 2023

The nitrogen reduction reaction (NRR), which produces NH₃ by reducing N₂ under ambient conditions, is attracting attention as a promising technology that can reduce energy consumption in industrial processes. We investigated the adsorption behaviors at various active sites on the Ni (100) surface, which is widely used among catalytic metal surfaces capable of adsorbing and activating N₂, based on density-functional theory calculations. We also investigated two N₂ adsorption structures, so-called end-on and side-on structures. We find that for the end-on case, N₂ is adsorbed on a top site, and the reaction proceeded in a distal pathway, while for the side-on case, N₂ is adsorbed on a bridge site, and the reaction proceeded with enzymatic pathway. Finally, this study provides insight into the adsorption of metal catalyst surfaces for the NRR reactions based on the calculated Gibbs free energy profiles of the thermodynamically most favorable pathways.

• Proceeding of EDISON Challenge
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• 2015.03a
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• pp.388-391
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• 2015

본 연구에서는 탄소로 이루어진 그래핀과 붕소와 질소의 합성물인 h-BN을 적절하게 섞어, 밴드갭(band gap)의 변화를 범밀도함수이론(DFT)을 통하여 설계하려고 한다. 본 연구에서 태양전지의 가장 높은 효율을 가지기 위한 밴드갭 1.2eV 가지는 모델을 설계하려고 한다. Armchair 방향으로 B와 N을 도핑을 하여 width에 따른 Nanorribbons 형태를 만들어 밴드갭(band gap)의 변화를 살펴 볼 것이다. 그래핀과 h-BN을 각각 고정시키며 다른 한쪽의 width를 늘리면서 밴드갭(band gap)의 변화도 살펴 볼 것이다. 그래핀와 h-BN의 비가 5:3일 때 1.14eV로 가장 1.2eV에 비슷하게 나왔고 3:5일 때 1.12eV로 그 다음으로 가장 가까운 결과를 얻을 수 있엇다. 또한 비슷한 밴드갭을 가지더라도 그러한 원자 구조가 얼마나 안정적인지를 알기 위해 cohesive 에너지를 계산 할 것이다. 이러한 결과로 인해 태양에너지 연구에 큰 이바지를 할 수 있다.

• 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.

• Clean Technology
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• v.19 no.2
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• pp.84-89
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• 2013

The running blots between patterns during electroless nickel electroless palladium immersion gold (ENEPIG) surface finish of printed circuit board (PCB) are investigated and a proper solution is presented. Computational chemistry is first employed to understand the process and experiments are then designed to verify the proposed ideas. A $PdCl_2$ activator which has relatively weak chemical bonding to the epoxy resin is introduced to prevent the formation of palladium seeds on the epoxy resin and a couple of operational measures such as increasing HCl concentration and lowering the temperature of Pd activation process are executed to prevent a further hydrolysis of $PdCl_2$ to more stable $Pd(OH)_2$ in aqueous solution. Computational chemistry provides thermodynamic backgrounds for experiments and their results. This combined approach is expected to be very useful in the research of relevant processes.

• Journal of Korean Society of Environmental Engineers
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• v.36 no.6
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• pp.442-450
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• 2014

Concern has grown over a presence of micropollutants in natural water since sulfonamide antibiotic substances such as sulfamethazine, sulfamethoxazole, sulfathiazole have been frequently detected in Nakdong River, Korea. The current work investigates the degradation of the three sulfonamide substances by using quantum chemistry calculations of density functional theory (DFT) and experimental measurement techniques of Fourier transform infrared spectroscopy (FT-IR) and ultraviolet-visible spectrophotometer (UV-VIS). DFT calculations demonstrate that the lowest energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbitals (LUMO) lies in sulfanilamide functional group of sulfonamide, implying that the sulfanilamide functional group would be the most active site for ozone oxidation. Also, UV-VIS spectra and FT-IR analysis reveal that 260 nm band originated from sulfanilamide group was absent after ozone oxidation, indicating that a functional group of amine (N-H) was removed from sulfanilamide. Both theoretical and experimental observations agree well with each other, demonstrating the DFT calculation tool can be an alternative tool for the prediction of chemical reactions in purification treatment processes.