• 전기의세계
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• v.27 no.3
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• pp.31-35
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• 1978

In this paper, in order to clarify the mature of traps in polymer, the thermally stimulated current (TSC) measurements were mad on high density polyethylene by changing the condition of the high-field treatment such as the strength of the field (Fe), the treatment time (te) and the heating rate (.betha.). In addition, the TSC measured from the HDPE was compared with that from LDPE having different crystallinity. The obtained results can suggest that the trapping proceeds during the high-field treatment and the trap associated with the peak P$_{2}$ may have the closed relation to drystallinity and the release of trapped charge is enhanced by the molecular motion.

• Bulletin of the Korean Chemical Society
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• v.1 no.2
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• pp.71-73
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• 1980

The electronic structure of photo-skinsensitizing psoralens has been investigated by the FMO method. On the basis of theoretical calculations, optimum value of indices (Ft=0.33) has been proposed which corresponds to the sum of frontier electron density. The results indicate that this index is closely correlated with photo-skinsensitizing carcinogenic activity. The formations of molecular complexes between DNA and photo-skinsensitizing carcinogens is discussed in terms of charge transfer interactions.

• Bulletin of the Korean Chemical Society
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• v.14 no.2
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• pp.238-243
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• 1993

A self-consistent-field Green's matrix method for the calculation of electronic properties of chemisorbed system is devised and applied to the methanol on copper(110) surface. The method is based on CNDO Hartree-Fock approximation. Contour integration in the complex energy plane is used for an efficient calculation of the charge-density bond-order matrix. The information on each fragment prior to chemisorption is efficiently used and a small number of iterations are needed to reach the self-consistency. The changes of density of states and other quantities of methanol due to chemisorption are consistent with reported experimental results.

• Proceedings of the Korean Vacuum Society Conference
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• 2016.02a
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• pp.142.2-142.2
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• 2016

The metal intercalation to an organic semiconductor is of importance since the charge transfer between a metal and an organic semiconductor can induce the highly enhanced conductivity for achieving efficient organic electronic devices. In this regard, the changes of the electronic structure of copper phthalocyanine (CuPc) caused by the intercalation of potassium are studied by ultraviolet photoemission spectroscopy (UPS) and density functional theory (DFT) calculations. Potassium intercalation leads to the appearance of an intercalation-induced peak between the highest molecular occupied orbital (HOMO) and the lowest molecular unoccupied orbital (LUMO) in the valence-band spectra obtained using UPS. The DFT calculations show that the new gap state is attributed to filling the LUMO+1, unlike a common belief of filling the LUMO. However, the LUMO+1 is not conductive because the ${\pi}$-conjugated macrocyclic isoindole rings on the molecule do not make a contribution to the LUMO+1. This is the origin of a metal-insulator transition through heavily potassium doped CuPc.

• Molecular & Cellular Toxicology
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• v.4 no.2
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• pp.170-176
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• 2008

The quantitative structure-activity relationship (QSAR) of a set of 35 flavonoid compounds presenting antioxidant activity was established by means of Genetic Algorithm-Multiple Linear Regression (GA-MLR) technique. Four-parametric models for two sets of data, the 1,1-diphenyl-2-picryl hydrazyl (DPPH) radical scavenging activity $(R^2=0.788,\;Q^2_{cv}=0.699\;and\;Q^2_{ext}=0.577)$ and scavenging activity of reactive oxgen species (ROS) induced by $H_2O_2 (R^=0.829,\;Q^2_{cv}=0.754\;and\;Q^2_{ext}=0.573)$ were obtained with low external predictive ability on a mass basis, respectively. Each model gave some different mechanistic aspects of the flavonoid compounds tested in terms of the radical scavenging activity. Topological charge, H-bonding complex and deprotonation processes were likely to be involved in the radical scavenging activity.

• 한국정보디스플레이학회:학술대회논문집
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• 2002.08a
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• pp.819-821
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• 2002

Photoluminescenc (PL) and low-voltage cathodoluminescence (CL) characteristics of $[xSrTiO_3+(1-x)Li_2TiO_3]:Pr^{3+}$ and $[xSrTiO_3+(1-x)Na_2TiO_3]:Pr^{3+}$ systems were investigated. The red luminescence intensities of these compounds are enhanced remarkably by the incorporation of $Li^+$ or $Na^+$ ion as compared to that of $SrTiO_3:Pr^{3+}$. The enhanced luminescence is speculated to result from both the charge compensation of $Pr^{3+}$ site and oxygen vacancies generated in the lattices by $Li^+$ or $Na^+$ ion.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.02a
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• pp.300-300
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• 2011

Si oxidation is a key process in developing silicon devices, such as highly integrated metal-oxide-semiconductor (MOS) transistors and antireflection-coating (ARC) on solar cell substrate. Many experimental and theoritical studies have been carried out for elucidating oxidation processes and adsorption structure using ab initio total energy and electronic structure calcultaions. However, the initial oxidation processes at step edge on vicinal Si surface have not been studied using the ReaxFF reactive force field. In this work, strucutural change, charge distribution of oxidized Si throughout the depth from Si surface were observed during oxidation processes on vicinal Si(001) surface inclined by $10.5^{\circ}$ of miscut angle toward [100]. Adsorption energys of step edge and flat terrace were calculated to compare the oxidation reaction at step edge and flat terrace on Si surface.

• Korean Journal of Materials Research
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• v.10 no.8
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• pp.564-568
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• 2000

Langmuir-Blodgett(LB) 법은 미래의 분자전자소자를 위한 가장 유력한 수단이며, 이러한 분자박막 소자는 그 성질이 분자는 배향에 영향을 박데 되므로 현재 새로운 물질을 이용하여 분자전자소자의 제작에 있어 관심을 모으고 있다. 본 연구에서는 (N-docosyl quinolinium)-TCNQ(1:2) 전하 이동 착물 LB 막의 분자 배향을 UV/vis 편광흡수 스펙트럼과 FT-IR transmission 및 reflection-absorption 스펙트럼의 흡수강도를 비교하여 정량적으로 평가하였다. 그 결과 TCNQ의 transition dipole moment의 각은 약 56~58。 였으며, 알킬 고리의 경사각은 약 11.1~13。였다. 제작된 Z-형 LB 막의 표면은 고압에서 중앙 높이 차가 3~4$\AA$으로 평탄하였다.

• Proceeding of EDISON Challenge
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• 2017.03a
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• pp.128-131
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• 2017

We explore the inverse electron demand Diels-Alder reactions of tetrazines with various functional groups employing quantum calculations. In general, the rate of inverse electron demand Diels-Alder reaction depends on molecular orbital levels of electron donor and electron acceptor. Likewise, ${\pi}$ orbital of the dienophile and ${\pi}^*$ orbital of the diene is a key factor. In this work, we discuss the case where the energy of diene's ${\pi}^*$ molecular orbital is not the sole governing factor to determine the reaction rate, rather the rate shows strong correlation with the charge density of dienes.

• Proceedings of the KIEE Conference
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• 2000.11c
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• pp.443-445
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• 2000

The high mobilitie sallow larger current to be reached under operation in the space charge limited conduction region, hence facilitate access to higher luminance as required for passive matrix panel. In this work, we have investigated the molecular alignment control effect of organic electroluminescent devices. we aligned the p-sexiphenyl(6p) using a simple rubbing treatment. We studied the anisotropic optical properties and electrical characteristics.