• Journal of the Korean Chemical Society
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• v.42 no.4
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• pp.378-382
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• 1998

A Quantitative Structure-Activity Relationship of 1-phenylcyclohexyl amine(PCA) and dexoxadral as a receptor has been investigated using semiempirical PM3 MO and Hyper Chem calculation. A set of 19 analogues of PCA was chosen for the study using a selection procedure aimed at minimizing the interparameter correlations, while ensuring that the frontier orbital covered the maximum possible range of LogP. The results show that the FOS and LogP is a good structural parameter to predict the maximum electroshock effective dose ($MES\;ED_{50}$) and toxicity dose ($TD_{50}$) for PCA derivatives.

• Journal of the Korean Chemical Society
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• v.37 no.4
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• pp.396-400
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• 1993

The structure-activity relationship of photo-skinsensitizing psoralens has been investigated by the MM2, FMO, molecular connectivity methods. The molecular complexes between DNA and photoskinsensitizing psoralens are discussed in terms of their differing abilities to complex and react with psoralen interstrand cross linking DNA base. The photoskinsensitiziers are analyzed with respect to the sterographics models of the active sites of the psoralens and frontier orbital density is closely correlated with photo-skinsensitizing carcinogenic activity.

• Proceedings of the Materials Research Society of Korea Conference
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• 2011.10a
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• pp.42.2-42.2
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• 2011

산화물 기반의 TFT (Thin Film Transistor) 는 유리, 금속, 플라스틱 등 기판 종류에 상관없이 균일한 제작이 가능하며, 상온 및 저온에서 대면적으로 제작이 가능하고, 저렴한 비용으로 제작 가능하다는 장점 때문에 최근 많은 연구가 이루어지고 있다. 현재 TFT 물질로 많이 연구되고 있는 산화물 중 가장 많은 연구가 이루어진 ZnO 기반의 TFT는 mobility와 switching 속도에서 우수한 특성을 보이나, 트렌지스터의 안정성이 떨어지는 것으로 보고 되고 있다. 그러나 IGZO 물질의 경우 결정학적으로 비정질이며, 상온 및 저온에서 대면적으로 제작이 가능하고, 높은 전자 이동도의 특성을 가지고 있는 장점 때문에 최근 차세대 산화물 트렌지스터로 각광받고 있다. IGZO 물질의 경우 s 오비탈의 중첩으로 인해 높은 전자 이동도의 특성을 가지며, IGZO 물질 내 전자의 이동은 IGZO의 조성과 구조적 특성에 영향을 받는다. IGZO 물질의 구성 성분은 $In_2O_3$, $Ga_2O_3$, ZnO 성분으로 이루어져 있으며, $In_2O_3$의 경우 주로 carrier를 생성하고 IGZO TFT의 mobility를 향상시키는 물질로 알려져 있다. 본 연구에서 $In_2O_3$ nanoparticle을 density를 변화시켜 첨가하여 IGZO TFT 소자 제작 및 특성에 대한 평가를 진행하였다. $In_2O_3$ nanoparticle의 density에 따른 interparticle spacing과 IGZO계면 사이의 미세구조와 전기적인 특성간의 상관관계를 연구하기 위하여 IGZO TFT 특성은 HP 4145B 측정을 통하여 확인하였고, $In_2O_3$ nanoparticle의 분포와 결정성은 XRD와 AFM을 통해 분석하고, $In_2O_3$ nanoparticle의 첨가가 IGZO 소자에 미치는 가능성을 확인하였다.

• The Journal of the Korea Contents Association
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• v.7 no.5
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• pp.16-26
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• 2007

Because it is difficult on existing document retrieval systems to visualize the search result, search results show document titles and short summaries of the parts that include the search keywords. If the result list is long, it is difficult to examine all the documents at once and to find a relation among them. This study uses clustering to classify similar documents into groups to make it easy to grasp the relations among the searched documents. Also, this study proposes a two-level visualization algorithm such that, first, the center of clusters is projected to low-dimensional space by using multi-dimensional scaling to help searchers grasp the relation among clusters at a glance, and second, individual documents are drawn in low-dimensional space based on the center of clusters using the orbital model as a basis to easily confirm similarities among individual documents. This study is tested on the benchmark data and the real data, and it shows that it is possible to visualize search results in real time.

• Proceedings of the Materials Research Society of Korea Conference
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• 2012.05a
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• pp.112.1-112.1
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• 2012

산화물 기반의 TFT (Thin Film Transistor) 는 유리, 금속, 플라스틱 등 기판 종류에 상관없이 균일한 제작이 가능하며, 상온 및 저온에서 대면적으로 제작이 가능하고, 저렴한 비용으로 제작 가능하다는 장점 때문에 최근 많은 연구가 이루어지고 있다. 현재 TFT 물질로 많이 연구되고 있는 산화물 중 가장 많은 연구가 이루어진 ZnO 기반의 TFT는mobility와 switching 속도에서 우수한 특성을 보이나, 트렌지스터의 안정성이 떨어지는 것으로 보고되고 있다. 그러나 a-IGZO의 경우 결정학적으로 비정질이며, 상온 및 저온에서 대면적으로 제작이 가능하고, 높은 전자 이동도의 특성을 가지고 있는 장점 때문에 최근 차세대 산화물 트렌지스터로 각광받고 있다. IGZO 물질의 경우 s 오비탈의 중첩으로 인해 높은 전자 이동도의 특성을 가지며, IGZO 물질 내 전자의 이동은 IGZO의 조성과 구조적 특성에 영향을 받는다. IGZO 물질의 구성 성분은 $In_2O_3$, $Ga_2O_3$, ZnO 성분으로 이루어져 있으며, $In_2O_3$의 경우 주로 carrier 를 생성하고 IGZO TFT의 mobility를 향상시키는 물질로 알려져 있다. 본 연구에서는 $In_2O_3$ nanoparticle의 density를 조절하여 첨가함으로써 IGZO TFT 소자 특성에 미치는 평가를 진행하였다. $In_2O_3$ nanoparticle의 density변화에 따른 interparticle spacing과 IGZO계면 사이의 미세구조와 전기적인 특성간의 상관관계를 연구하기 위하여 IGZO TFT 특성은 HP 4145B 측정을 통하여 확인하였고, $In_2O_3$ nanoparticle의 분포와 결정성은 AFM과 XRD, TEM을 통해 분석하고 In2O3 nanoparticle의 유무에 따른 IGZO channel 층의 조성 변화를 STEM과 AES를 통해 비교 및 분석하였다.

• Journal of the Korean Chemical Society
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• v.53 no.3
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• pp.266-271
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• 2009

In the recently synthesized rare earth transition metal carbide $La_7O_{s4}C_9$ one finds one-dimensional organometallic $[O_{s4}C_9]^{21-}$ polymers embedded in a $La^{3+}$ ionic matrix. The electronic structure of the polymeric $[O_{s4}C_9]^{21-}$ chain was investigated by density of states (DOS) and crystal orbital overlap population (COOP), using the extended Huckel algorithm. A fragment molecular orbital analysis is used to study the bonding characteristics of the $C_2$ units in $La_7O_{s4}C_9$ containing $C_2$ units and single C atoms as well. The title compound contains partially filled Os and carbon bands leading to metallic conductivity. As the observed distances already indicated, the calculations show extensive Os-C interactions. The C-C bond distance in the diatomic $C_2$ units ($d_{C-C}$=131 pm) in the solid is significantly increased relative to $${C_2}^{2-}$$ or acetylene, because antibonding $1{\pi}_g$ orbitals are partially filled by the Os-$C_2(1\;{\pi}_g)$ bonding contribution found at and below the Fermi level.

• Journal of the Korean Electrochemical Society
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• v.16 no.3
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• pp.177-183
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• 2013

As the development of available binder in the harsh conditions is needed, we propose the proper binder for high-voltage lithium-ion secondary batteries based on the quantum chemistry modeling. The optimized structures, HOMO (Highest Occupied Molecular Orbital) energies and ionization potentials of 4 binders, which were considered from monomer to tetramer, were investigated by the semi-empirical and DFT (Density Functional Theory) calculations. The results show that the ionization potential values by calculation tend to be close to the oxidation potentials from the measurement of linear sweep voltametry (LSV). The order of oxidative resistance from high value to low value is following: poly(hexafluropropylene), poly(vinylidene fluoride), poly(methyl acrylate) and poly(acryl amide). Also these results correspond with the experimental values. Thus, we find the reason why HOMO (Highest Occupied Molecular Orbital) energy of PHFP has the highest value than other binders by analysis of HOMO orbital structures.

• Journal of Adhesion and Interface
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• v.23 no.3
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• pp.75-79
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• 2022

Graphene is a two-dimensional carbon allotrope composed of honeycomb sp² hybrid orbital bonds. It shows excellent electrical and mechanical properties and has been spotlighted as a core material for next-generation electronic devices. However, it exhibits low environmental stability due to the easy penetration or adsorption of external impurities from the formation of an unstable interface between the materials in the electronic devices. Therefore, this work aims to improve and investigate the low environmental stability of graphene-based field-effect transistors through direct growth using solid hydrocarbons as a precursor of graphene. Graphene synthesized from direct growth shows high electrical stability through reduction of change in charge mobility and Dirac voltage. Through this, a new approach to utilize graphene as a core material for next-generation electronic devices is presented.

• Journal of the Mineralogical Society of Korea
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• v.27 no.1
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• pp.1-15
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• 2014

Probing the electronic structures of crystalline Mg-silicates at high pressure is essential for understanding the various macroscopic properties of mantle materials in Earth's interior. Quantum chemical calculations based on the density functional theory are used to explore the atomic configuration and electronic structures of Earth materials at high pressure. Here, we calculate the partial density of states (PDOS) and O K-edge energy-loss near-edge structure (ELNES) spectra for $MgSiO_3$ perovskite at 25 GPa and 120 GPa using the WIEN2k program based on the full-potential linearized projected augmented wave (FP-LPAW) method. The calculated PDOS and O K-edge ELNES spectra for $MgSiO_3$ Pv show significant pressure-induced changes in their characteristic spectral features and relative peak intensity. These changes in spectral features of $MgSiO_3$ Pv indicate that the pressure-induced changes in local atomic configuration around O atoms such as Si-O, O-O, and Mg-O length can induce the significant changes on the local electronic structures around O atoms. The result also indicates that the significant changes in O K-edge features can results from the topological densification at constant Si coordination number. This study can provide a unique opportunity to understand the atomistic origins of pressure-induced changes in local electronic structures of crystalline and amorphous $MgSiO_3$ at high pressure more systematically.

• Journal of the Korean Chemical Society
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• v.8 no.1
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• pp.20-24
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• 1964

The linear combination of bond orbitals method is used to investigate the reactivity of halomethanes in abstraction reactions by atoms. The activation energy is evaluated on the assumption that, in an activated complex, two electrons in a bond to be broken become completely isolated from the rest of the ${\sigma}$-electron systems. Such a model leads to an intuitively attractive concept that the interactions between the reactive bond and the neighboring bonds govern the reactivity of ${\sigma}$-electron systems. The resulting equation for the activation energy, ${\varepsilon},\;is:\;{\narepsilon}= ${\varepsilon}={\zeta}+$$${\sum}_{i=1}^3$${\eta}c-I,$ c-4 Here, subscript C-4 indicates the bond to be broken, while C-i represents the other three bonds surrounding the reactive bond; ξ is the activation energy of a hypothetical reaction of an isolated C-4 bond and an attacking atom; and ${\eta}$C-i,C-4 stems from the stabilizing interacting of C-4 bond with neighboring C-i bonds. A choie of η′s consistent with bond strength data simplifies the above equation to a form ${\varepsilon}={\zeta}\;+\;N{\eta}c$-H, C-4 where N denotes the number of C-H plus C-F bond in halomethanes. In agreement with this equation, experimental -values increase linearly with increasing N.