• 대한전기학회:학술대회논문집
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• 대한전기학회 1999년도 하계학술대회 논문집 E
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• pp.2256-2258
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• 1999

This paper describes preliminary discussions on spatial distribution of NO density, which is mostly contained in simulated NOx exhaust, between a wire-cylinder geometry discharge gaps by using Laser Induced Fluorescence(LIF) Spectroscopy, Spatial distribution of NO density will be measured with varying NO concentrations from 166 to 644 [ppm] and diameters of central electrode from 6 to 10mm. Pulsed Nd:YAG laser. Optical Parametric Oscillator(OPO), and Frequency Doubler are used to excite NO molecules to their excited state.

• Bulletin of the Korean Chemical Society
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• 제3권1호
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• pp.30-33
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• 1982

Photochemical and thermal solvolysis of 2,3,4-picolyl chlorides (2,3,4-PC) were studied in amine solvents and the results were correlated with the electronic structures calculated by PPP-SCF-MO CI method. Activation parameters show that the thermal solvolysis of PC is $S_N2$ type rcaction. The rates of thermal reaction in pyridine or t-butylamine solvent decrease in the order of 2-PC > 3-PC > 4-PC. These results are consistent with the predictions based on the electron densities of picolyl chlorides. In photosolvolysis, the same products as those of thermal reactions were obtained. The results indicate that photochemical solvolysis undergoes through heterolytic cleavage. Relative quantum yields of photosolvolysis of 2,3,4-picolyl chlorides in t-butylamine solvent were determined to be 0.73, 1, and 0.50 respectively. These results are in good agreement with the electron densities of the excited triplet state of picolyl chlorides.

• Bulletin of the Korean Chemical Society
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• 제10권2호
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• pp.142-147
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• 1989

Fluorescence enhancements of ethidium bromide (EB) by solution species of low molecular weights such as DNA base molecules and nucleosides in water are reported. The degree of enhancements was determined by intensity as well as lifetime measurements for EB fluorescence. Experiments including solvent effects on absorbance and fluorescence spectra of EB, effects of protonation on the EB absorbance spectrum, and determination of equilibrium constants for EB-DNA bases have been performed to help explain the fluorescence enhancement. The results suggest that the excited state stabilization in the hydrophobic environment, the loss of torsional/vibrational energy of amino groups, and the change in the electronic transition characteristics are all responsible for the fluorescence enhancement.

• Bulletin of the Korean Chemical Society
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• 제14권4호
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• pp.487-490
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• 1993

A semiempirical methods (PM3-CI-UHF. etc.) for the evaluation of ground and excited state electronic structures of psoralens are applied to angelicin with thymine. The photocycloaddition reaction of angelicin with thymine were deduced to be formed by their preferable HSOMO-LUMO interactions. The photoadduct was inferred to be a C$_{4-}$cycloaddition product with the stereochemistry of cis-anti formed through [2+2] addition reaction between, the 3,4 double bonds of angelicin and the 5,6-double bond of thymine.

• Bulletin of the Korean Chemical Society
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• 제18권10호
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• pp.1076-1082
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• 1997

The infrared, Raman, and jet-cooled laser-induced fluorescence excitation spectra of 1,2,3,4-tetrahydronaphthalene have been recorded and analyzed. The observed vibrations have been assigned to understand the conformational behaviors in its electronic ground (S0) and excited (S1) states. Ab initio at the HF/6-31G** level and molecular mechanics (MM3) force field calculations have been carried out to generate the complete normal mode frequencies of the molecule in its S0 state. The vibrational frequencies calculated from the ab initio method show a better agreement with the observed infrared and Raman frequencies than those calculated from the MM3 method. In several cases, the normal mode calculations were very helpful to clarify some ambiguities of previous assignments. In addition, the ring inversion process between two twisted conformers of 1,2,3,4-tetrahydronaphthalene has been reexamined utilizing ab initio calculation. The results show that the ring inversion energy is in the range of 3.7-4.3 kcal/mol which is higher than the previously reported AM1 value of 2.1 kcal/mol.

• 한국전기전자재료학회논문지
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• 제37권3호
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• pp.309-313
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• 2024

The key to determining the lifetime of OLED device is how much brightness can be maintained. It can be said that there are internal and external causes for the degradation of OLED devices. The most important cause of internal degradation is bonding and degradation in the excited state due to the electrochemical instability of organic materials. The structure of OLED modeled in this paper consists of a cathode layer, electron injection layer (EIL), electron transport layer (ETL), light emission layer, hole transport layer (HTL), hole injection layer (HIL), and anode layer on a glass substrate from top to bottom. It was confirmed that the temperature generated in OLED was distributed around the maximum of 343.15 K centered on the emission layer. It can be seen that the heat distribution generated in the presented OLED structure has an asymmetrically high temperature distribution toward the cathode, which is believed to be because the sizes of the cathode and positive electrode are asymmetric. Therefore, when designing OLED, it is believed that designing the structures of the cathode and anode electrodes as symmetrically as possible can ensure uniform heat distribution, maintain uniform luminance of OLED, and extend the lifetime. The thermal distribution of OLED was analyzed using the finite element method according to Comsol 5.2.

• 대한화학회지
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• 제38권6호
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• pp.405-410
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• 1994

들뜬상태의 소랄렌 유도체와 바닥상태의 티민 사이에 형성되는 분자착물의 형태를 분자궤도 함수법으로 고찰하였다. PM3-CI-UHF법으로 계산한 결과는 메틸소랄렌 및 하이드록시소랄렌의 C3-C4 이중결합과 C4'-C5' 이중결합과 티민의 C5-C6 이중결합과 광고리화 반응이 일어남을 프론티어궤도의 상호작용으로 설명하고, 이들 화합물의 들뜬상태에서 전자구조를 구조-활성화 관계로 논의하였다.

• 분석과학
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• 제6권1호
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• pp.39-45
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• 1993

시스-펩티드 모델 화합물인 디케토페라진을 수용액과 $D_2O$에서 320~218nm 사이의 여기 파장을 이용하여 라만 스펙트럼을 측정하였다. 본 연구는 공명 증폭되는 아미드 밴드를 명명하고, 그 증폭 메카니즘을 규명하는 데 목적이 있다. 3개의 공명 증폭된 시스-펩티드 표본밴드가 수용액 상태에서 1676, 1533, $806cm^{-1}$에서 관찰되었고, 이것을 각각 아미드, I, II, S 밴드로 명명하였다. $1533cm^{-1}$ 아미드 II 밴드는 수용액 상태의 공명 라만 스펙트럼에서 가장 큰 밴드였으며, 순수한 C-N 신축운동이며, N-H를 N-D로 치환한 결과 $1520cm^{-1}$로 이동되었다. 이 밴드는 아마도 단백질내에 존재하는 시스형 펩티드를 관찰할 수 있는 표본 밴드가 될 것으로 예상된다. 여기 주파수를 바꾸어 가며 얻은 라만 밴드 크기 변화와, Albrecht A-항 모델로부터 시스 펩티드 라만 밴드가 188nm 근방의 펩티드 ${\pi}-{\pi}^*$ 전자 전이에 의하여 공명 증폭됨을 증명하였다. 이러한 자료를 바탕으로 시스 펩티드 ${\pi}^*$ 들뜬 상태의 기하구조는 전자 바닥 상태와 비교하여 C-N 결합이 늘어난 형태일 것으로 제안하였다.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2016년도 제50회 동계 정기학술대회 초록집
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• pp.246-246
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• 2016

Tungsten-nitrogen (W-N) co-doping has been known to enhance the photocatalytic activity of anatase titania nanoparticles by utilizing visible light. The doping effects are, however, largely dependent on calcination or annealing conditions, and thus, the massive production of quality-controlled photocatalysts still remains a challenge. Using density functional theory (DFT) thermodynamics and time-dependent DFT (TDDFT) computations, we investigate the atomic structures of N doping and W-N co-doping in anatase titania, as well as the effect of the thermal processing conditions. We find that W and N dopants predominantly constitute two complex structures: an N interstitial site near a Ti vacancy in the triple charge state and the simultaneous substitutions of Ti by W and the nearest O by N. The latter case induces highly localized shallow in-gap levels near the conduction band minimum (CBM) and the valence band maximum (VBM), whereas the defect complex yielded deep levels (1.9 eV above the VBM). Electronic structures suggest that substitutions of Ti by W and the nearest O by N improves the photocatalytic activity of anatase by band gap narrowing, while defective structure degrades the activity by an in-gap state-assisted electron-hole recombination, which explains the experimentally observed deep level-related photon absorption. Through the real-time propagation of TDDFT (rtp-TDDFT), we demonstrate that the presence of defective structure attracts excited electrons from the conduction band to a localized in-gap state within a much shorter time than the flat band lifetime of titania. Based on these results, we suggest that calcination under N-rich and O-poor conditions is desirable to eliminate the deep-level states to improve photocatalysis.

• 한국결정성장학회지
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• 제13권3호
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• pp.127-131
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• 2003

Zincblende 구조를 갖는 양질의 ZnTe(100) 박막을 $CaAs(100\pm2^{\circ})$ 기판에 HWE법으로 성장하였다 기판온도에 따른 표면상태와 성장률 그리고 결정성의 변화를 관측하였고, 기판온도가 $470^{\circ}C$일 때 결정성이 가장 우수하였다. 10K 광발광 측정으로부터 열적 인장스트레인에 의하여 분리된 가벼운 양공과 무거운 양공을 관측하였고 이들의 일차 들뜬상태를 관측하였다 무거운 양공의 자유 엑시톤의 이중구조는 엑시톤-폴라리톤 결합에 의한 세로방향 엑시톤과 가로방향 엑시톤 사이의 에너지 차이 때문이다.