• Journal of the Korean Society of Industry Convergence
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• v.14 no.3
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• pp.101-104
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• 2011

In this study, the experiments for surface enhancement of silver surfaces were done, where we checked the characteristics of silver surfaces made by Tollen's method. The surface enhancement of Quinoline was analyzed by three kind of silver mirror substrates. The assignments of the vibrational bands shown in SERS spectra are given based on both literature and the semi-empirical calculations at the PM3 methods. Finally, we deduced that the adsorption orientation of quinoline was little tilted flat to the silver mirror surfaces by using of the surface selection rules.

• BMB Reports
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• v.36 no.3
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• pp.243-250
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• 2003

In this paper we investigate (using AM1 semi-empirical as well as HF methods at the STO-3G, 3-21G, 6-31G, 6-$31G^*$ and 6-31+$G^{**}$ level) the conformations, geometrical parameters, Mulliken charges, and solvation effects of the triphosphate form of AZT (AZTTP), as well as the thymidine nucleotide (dTTP) structure. Our calculated geometrical parameters and Mulliken charges, with and without solvation effects, are correlated with recent experimental results.

• Journal of the Korean Society of Industry Convergence
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• v.21 no.3
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• pp.103-108
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• 2018

In this study, the experiments for surface enhancement of silver mirror substrates were done, where we checked the characteristics of silver surface made by Tollen's method. The surface enhancement of Methyl orange was analyzed by silver surfaces. We observed the Surface Enhanced Raman Spectra of Methyl orange. The assignments of the vibrational bands shown in SERS spectra are given based on both literature and the semi-empirical calculations at the PM3 methods. We deduced that the adsorption orientation of Methyl orange was little tilted parallel to the silver surfaces by using of the surface selection rules.

• Bulletin of the Korean Chemical Society
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• v.29 no.10
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• pp.2009-2016
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• 2008

The relationship between thermal decomposition temperature and structure of a new data set of eighty monomers of different polymers were studied by multiple linear regression (MLR). The stepwise method was used in order to variable selection. The best descriptors were selected from over 1400 descriptors including; topological, geometrical, electronic and hybrid descriptors. The effect of number of descriptors on the correlation coefficient (R) and F-ratio were considered. Two models were suggested, one model having four descriptors ($R^2$ = 0.894, $Q^2_{cv}$ = 0.900, F = 172.1) and other model involving 13 descriptors ($R^2$ = 0.956, $Q^2_{cv}$ = 0.956, F = 125.4).

• 한국가시화정보학회:학술대회논문집
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• 2001.12a
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• pp.123-137
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• 2001

PIV (particle image velocimetry) systems use a camera to take snapshots of particles carried by a fluid at some precise instants. Signal processing methods are then used to compute the flow velocity field. In this paper, the design of the camera objective (optics) is addressed. The optimization is done in order to maximize the signal-to-noise ratio of in-focus particles. Four different kinds of noise are considered: photon shot noise, thermal and read noise, background glow shot noise, and noise made by the other particles. A semi-empirical model for the lens aberrations of a two-doublet objective is first addressed, since further, it is shown that lens aberrations (low f-value $f_{\#}$) should be used instead of the Fraunhofer diffraction (high f-value) for the fitting of the particle image size with the pixel size. Other important conclusions of the paper include the expression of optimum values for the magnification M, for the exposure period $\tau$ and for the pixel size $\xi$.

• Journal of the Korean Society of Industry Convergence
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• v.15 no.2
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• pp.43-47
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• 2012

In this study, the experiments for surface enhancement of silver mirror substrate were done, where we checked the characteristics of silver mirror substrate made by Tollen's method. The surface enhancement of Bromothymol blue was analyzed by three kind of silver mirror substrates. The assignments of the vibrational bands shown in SERS spectra are given based on both literature and the semi-empirical calculations at the PM3 methods. Finally, we deduced that the adsorption orientation of bromothymol blue was little tilted flat to the silver mirror surfaces by using of the surface selection rules.

• Journal of the Korean Society of Industry Convergence
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• v.14 no.1
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• pp.23-27
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• 2011

In this study, the experiments for surface enhancement of silver mirror substrates were done, where we checked the characteristics of silver mirror substrate made by Tollen's method. The surface enhancement of Eriochrome Black T(EBT) was analyzed by silver mirror substrates. We observed the SERS spectra of EBT. The assignments of the vibrational bands shown in SERS spectra are given based on both literature and the semi-empirical calculations at the PM3 methods. Finally, we deduced that the adsorption orientation of EBT was little tilted perpendicular to the silver mirror surfaces by using of the surface selection rules.

• Archives of Pharmacal Research
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• v.23 no.2
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• pp.104-111
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• 2000

Stereochemical isomers with hydroxy groups were synthesized by reacting 2-(dimethoxy-methyl)cyclohexanone with propargylmagnesium bromide. The stereo chemical structures were identified by NMR spectral interpretation and the geometry optimization. To assist the NMR interpretation, geometry optimization based on semi-empirical AM1 and PM3 methods was applied. Throughout this study, the structures of the two isomers were all determined and $^{1}H$ and $^{13}C$ NMR spectra were fully assigned. It was proven that the less polar isomer is an axial alcohol and the more polar one is an equatorial alcohol.

• Journal of the Korean Chemical Society
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• v.47 no.2
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• pp.89-95
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• 2003

We present improved correlations between theoretical and experimental determination of heat of formation of some aliphatic nitro compounds. The method is based on a previously given theoretical procedure, which is ameliorate through the introduction of suitable bond parameters. The comparison with available experimental data and previous theoretical estimation show a quite satisfactory improvement. Some possible further extensions are pointed out.

• Communications for Statistical Applications and Methods
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• v.12 no.2
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• pp.531-538
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• 2005

In k-means clustering, we standardize variables before clustering and iterate two steps: units allocation by Euclidean sense and centroids updating. In applications to DB marketing where clusters are to be used as customer segments with similar consumption behaviors, we frequently acquire additional variables on the customers or the units through marketing campaigns a posteriori. Hence we need to modify the clusters originally formed after each campaign. The aim of this study is to propose a revision method of k-means clusters, incorporating added information by weighting clustering variables. We illustrate the proposed method in an empirical case.