• Journal of the Korean Ceramic Society
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• v.23 no.5
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• pp.25-34
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• 1986

This study was to refined the crystal structure of solid solution to determine the position and amount of Al in diopside and to relate crystal structure changes and properties of solid solution. Single crystals of the solid solution in the system CaO.MgO.$2 SiO_2-Al_2O_3$ were made from the melt with slow cooling and used to refine the structure. The following were obtained. 1. Tetrahedra rotated around axis parallel to the direction which the angle 03-03-03 became small. 2. Tetrahedron became large and regular. Average T-O bond distance increased 0.53 percent. 3. M1 octahedron became small and average M1-O bond distance decreased 1.1 percent. 4, M2 polyhedron became small and average M2-O bond distance decreased 0.37 percent Polythedron was affected not so much compared with any cation site. 5. Distance between metal ions distances between T and oxygens which were coordinated with M2 and meighboring tetrahedron distances between M2 and oxygens which coordinated with M1 and M2 were not changed almost. 6. $Al^{3+}$ substituted 4Mg^{2+}$ and $Si^{4+}$

• Journal of the Korean Chemical Society
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• v.51 no.2
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• pp.125-128
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• 2007

In applying Numerov-Cooley method, Excel tool ‘Solver' is used to match those two wave functions propagated inward and outward, respectively. It is numerically confirmed that the same eigenvalue is obtained by using the average of two energy values of each inward and outward wave functions. This method is applied to a NO molecule potential, and we calculated the variations of the average bond distance and tunneling for a given vibrational energy. It is found that the average bond lengths increase proportionately to the vibrational energy, while the tunneling is not so sensitive to the energy changes. Rather substantial amount of tunnel effect is found for every vibrational state.

• The Journal of Natural Sciences
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• v.15 no.1
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• pp.47-56
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• 2005

The substituent dependence of geometric distortion through the two independent electronic substituent effects is analyzed for mono-substituted benzene derivatives of $C_{2v}$. Based on resonance structures, quantitative relationships expressing the resonance and field/inductive contribution terms in bond distortions are derived. The calculated field-effect parts of $C_{ipso}$_$C_{ortho}$ ring bonds increase and decrease compared to benzene for electropositive and electronegative substituents respectively. The nonbonded axial distance, $C_{ipso}$....$C_{para'}$ decreases for electronegative substituents and increases for electropositive substituents. As the electronegativity increases, the distance $C_{ortho}$....$C_{ortho'}$ increases. With the $\pi$-donors, $C_{meta}$....$C_{meta'}$ nonbonded distances are shorter compared to the ones of benzene, and for $\pi$-acceptors, the are longer. Our model based on valence bond approach predicts that the average bond length determined the area of ring, and the sum of the angles <$C_{ortho}$_$C_{ispo}$_$C_{ortho}$ and <$C_{meta}$_$C_{para}$_$C_{meta}$ determines the axial distance.

• Bulletin of the Korean Chemical Society
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• v.17 no.8
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• pp.735-744
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• 1996

We present results of molecular dynamic (MD) simulations for the thermodynamic and structural properties of liquid n-alkanes, from n-butane to n-heptadecane, using three different models Ⅰ-Ⅲ. Two of the three classes of models are collapsed atomic models while the third class is an atomistically detailed model. Model Ⅰ is the original Ryckaert and Bellemans' collapsed atomic model [Discuss. Faraday Soc. 1978, 66, 95] and model Ⅱ is the expanded collapsed model which includes C-C bond stretching and C-C-C bond angle bending potentials in addition to Lennard-Jones and torsional potentials of model Ⅰ. In model Ⅲ all the carbon and hydrogen atoms in the monomeric units are represented explicitly for the alkane molecules. Excellent agreement of the results of our MD simulations of model Ⅰ for n-butane with those of Edberg et al.[J. Chem. Phys. 1986, 84, 6933], who used a different algorithm confirms the validity of our algorithms for MD simulations of model Ⅱ for 14 liquid n-alkanes and of models Ⅰ and Ⅲ for liquid n-butane, n-decane, and n-heptadecane. The thermodynamic and structural properties of models Ⅰ and Ⅱ are very similar to each other and the thermodynamic properties of model Ⅲ for the three n-alkanes are not much different from those of models Ⅰ and Ⅱ. However, the structural properties of model Ⅲ are very different from those of models Ⅰ and Ⅱ as observed by comparing the radial distribution functions, the average end-to-end distances and the root-mean-squared radii of gyrations.

• Korean Journal of Crystallography
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• v.9 no.1
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• pp.11-14
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• 1998

The synthesis and characterization of [Cu(L)](NCS)2 (1) (L:2,5,9,12-Tetramethyl-1,4,8,11-tetraazacyclotetradecane) are described. Crystal structure of 1 crystallizes in the monoclinic system, space group P21/a, a=7.622(2)Å, b=17.645(2) Å, c=8.223(3) Å, β=109.99(2)˚ Z=2. Least-squares refinement of 1 led to a R(Rw) factor of 0.087 (0.158) for 1535 observed reflections of F0>40(F0). The complex 1 has a square planar geometry with average Cu-N (secondary amines) bond distance of 2.030(4)Å. The axially disposed thiocyanate anions are not coordinated with Cu-N distances of 2.842(7) Å.

• Bulletin of the Korean Chemical Society
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• v.14 no.4
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• pp.439-444
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• 1993

The aerobic oxidation of the Fe(II) complex of 1,4,8,11-tetraazacyclotetradecane, [Fe(cyclam)$(CH_3CN)_2](ClO_4)_2$, in MeCN in the presence of a few drops of $HClO_4$ leads to low spin Fe(III) species [Fe(cyclam)$(CH_3CN)_2](ClO_4)_3$. The Fe(III) cyclam complex is further oxidized in the air in the presence of a trace of water to produce the deep green binuclear bismacrocyclic Fe(II) complex $[Fe_2(C_{20}H_{36}N_8)(CH_3CN)_4](ClO_4)_4{\cdot}2CH_3CN$. The Fe(II) ions of the complex are six-coordinated and the bismacrocyclic ligand is extensively unsaturated. $[Fe_2(C_{20}H_{36}N_8)(CH_3CN)_4](ClO_4)_4{\cdot}2CH_3CN$ crystallizes in the monoclinic space group $P2_1/n$ with a= 13.099 (1) ${\AA}$, b= 10.930 (1) ${\AA}$, c= 17.859 (1) ${\AA}$, ${\beta}$= 95.315 $(7)^{\circ}$, and Z= 2. The structure was solved by heavy atom methods and refined anisotropically to R values of R= 0.0633 and $R_w$= 0.0702 for 1819 observed reflections with F > $4{\sigma}$ (F) measured with Mo K${\alpha}$ radiation on a CAD-4 diffractometer. The two macrocyclic units are coupled through the bridgehead carbons of ${\beta}$-diimitie moieties by a double bond. The double bonds in each macrocycle unit are localized. The average bond distances of $Fe(II)-N_{imine}$, $Fe(II)-N_{amine}$, and $Fe(II)-N_{MeCN}$ are 1.890 (5), 2.001 (5), and 1.925 (6) ${\AA}$, respectively. The complex is diamagnetic, containing two low spin Fe(II) ions in the molecule. The complex shows extremely intense charge transfer band in the near infrared at 868 nm with ${\varepsilon}$= 25,000 $M^{-1}cm^{-1}$. The complex shows a one-electron oxidation wave at +0.83 volts and two one-electron reduction waves at -0.43 and-0.72 volts vs. Ag/AgCl reference electrode. The complex reacts with carbon monoxide in $MeNO_2$ to form carbonyl adducts, whose $v_{CO}$ value (2010 $cm^{-1}$) indicates the ${\pi}$-accepting property of the present bismacrocyclic ligand.

• Journal of Intelligence and Information Systems
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• v.16 no.4
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• pp.67-84
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• 2010

In terms of business, forecasting is a work of what is expected to happen in the future to make managerial decisions and plans. Therefore, the accurate forecasting is very important for major managerial decision making and is the basis for making various strategies of business. But it is very difficult to make an unbiased and consistent estimate because of uncertainty and complexity in the future business environment. That is why we should use scientific forecasting model to support business decision making, and make an effort to minimize the model's forecasting error which is difference between observation and estimator. Nevertheless, minimizing the error is not an easy task. Case-based reasoning is a problem solving method that utilizes the past similar case to solve the current problem. To build the successful case-based reasoning models, retrieving the case not only the most similar case but also the most relevant case is very important. To retrieve the similar and relevant case from past cases, the measurement of similarities between cases is an important key factor. Especially, if the cases contain symbolic data, it is more difficult to measure the distances. The purpose of this study is to improve the forecasting accuracy of case-based reasoning approach using fuzzy relation and composition. Especially, two methods are adopted to measure the similarity between cases containing symbolic data. One is to deduct the similarity matrix following binary logic(the judgment of sameness between two symbolic data), the other is to deduct the similarity matrix following fuzzy relation and composition. This study is conducted in the following order; data gathering and preprocessing, model building and analysis, validation analysis, conclusion. First, in the progress of data gathering and preprocessing we collect data set including categorical dependent variables. Also, the data set gathered is cross-section data and independent variables of the data set include several qualitative variables expressed symbolic data. The research data consists of many financial ratios and the corresponding bond ratings of Korean companies. The ratings we employ in this study cover all bonds rated by one of the bond rating agencies in Korea. Our total sample includes 1,816 companies whose commercial papers have been rated in the period 1997~2000. Credit grades are defined as outputs and classified into 5 rating categories(A1, A2, A3, B, C) according to credit levels. Second, in the progress of model building and analysis we deduct the similarity matrix following binary logic and fuzzy composition to measure the similarity between cases containing symbolic data. In this process, the used types of fuzzy composition are max-min, max-product, max-average. And then, the analysis is carried out by case-based reasoning approach with the deducted similarity matrix. Third, in the progress of validation analysis we verify the validation of model through McNemar test based on hit ratio. Finally, we draw a conclusion from the study. As a result, the similarity measuring method using fuzzy relation and composition shows good forecasting performance compared to the similarity measuring method using binary logic for similarity measurement between two symbolic data. But the results of the analysis are not statistically significant in forecasting performance among the types of fuzzy composition. The contributions of this study are as follows. We propose another methodology that fuzzy relation and fuzzy composition could be applied for the similarity measurement between two symbolic data. That is the most important factor to build case-based reasoning model.